Showing metabocard for N1-Methyl-2-pyridone-5-carboxamide (MMDBc0032014)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 01:58:40 UTC
Update Date2024-10-17 15:41:33 UTC
Metabolite IDMMDBc0032014
Metabolite Identification
Common NameN1-Methyl-2-pyridone-5-carboxamide
DescriptionNULL
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00005645c8431ea8>


  Mrv0541 02231219542D          

 11 11  0  0  0  0            999 V2000
   21.5656  -24.1964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9932  -25.4339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8512  -22.9588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4223  -25.4339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4223  -26.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8512  -23.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7077  -25.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1367  -24.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1367  -25.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7077  -24.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4223  -23.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00005645c8431ea8>

HMDB0004193
     RDKit          3D
N1-Methyl-2-pyridone-5-carboxamide
 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.3303   -0.8583    0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2902   -0.0883    0.2067 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054   -0.4275    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0251    0.2701   -0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096   -0.1512   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6880   -1.2963    0.6452 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454    0.4715   -0.6945 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641    1.3696   -1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582    1.7617   -1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5964    0.9930   -0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8104    1.3132   -0.6355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8911   -1.3744    0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8336   -1.5513    1.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0694   -0.2046    1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2482   -1.2997    0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3357   -1.3809    1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2498   -2.1131    0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4356    1.9303   -1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9273    2.6359   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  6 16  1  0
  6 17  1  0
  8 18  1  0
  9 19  1  0
M  END
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3D SDF for #<Metabolite:0x00005645c8431ea8>


  Mrv0541 02231219542D          

 11 11  0  0  0  0            999 V2000
   21.5656  -24.1964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9932  -25.4339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8512  -22.9588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4223  -25.4339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4223  -26.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8512  -23.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7077  -25.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1367  -24.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1367  -25.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7077  -24.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4223  -23.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032014

> <DATABASE_NAME>
MIME

> <SMILES>
CN1C=C(C=CC1=O)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H8N2O2/c1-9-4-5(7(8)11)2-3-6(9)10/h2-4H,1H3,(H2,8,11)

> <INCHI_KEY>
JLQSXXWTCJPCBC-UHFFFAOYSA-N

> <FORMULA>
C7H8N2O2

> <MOLECULAR_WEIGHT>
152.1506

> <EXACT_MASS>
152.05857751

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.712395231777144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

> <ALOGPS_LOGP>
-0.96

> <JCHEM_LOGP>
-1.1313507759999997

> <ALOGPS_LOGS>
-0.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.931644734648511

> <JCHEM_PKA_STRONGEST_BASIC>
1.363377223060129

> <JCHEM_POLAR_SURFACE_AREA>
63.4

> <JCHEM_REFRACTIVITY>
40.763400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-6-oxopyridine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00005645c8431ea8>

HMDB0004193
     RDKit          3D
N1-Methyl-2-pyridone-5-carboxamide
 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.3303   -0.8583    0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2902   -0.0883    0.2067 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054   -0.4275    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0251    0.2701   -0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096   -0.1512   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6880   -1.2963    0.6452 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454    0.4715   -0.6945 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641    1.3696   -1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582    1.7617   -1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5964    0.9930   -0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8104    1.3132   -0.6355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8911   -1.3744    0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8336   -1.5513    1.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0694   -0.2046    1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2482   -1.2997    0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3357   -1.3809    1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2498   -2.1131    0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4356    1.9303   -1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9273    2.6359   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  6 16  1  0
  6 17  1  0
  8 18  1  0
  9 19  1  0
M  END
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PDB for #<Metabolite:0x00005645c8431ea8>

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      40.256 -45.167   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      33.587 -47.477   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0      38.922 -42.856   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0      36.255 -47.477   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      36.255 -49.017   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      38.922 -44.397   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      34.921 -46.707   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      37.589 -45.167   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      37.589 -46.707   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      34.921 -45.167   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      36.255 -44.397   0.000  0.00  0.00           C+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3    6                                                            
CONECT    4    5    7    9                                                  
CONECT    5    4                                                            
CONECT    6    1    3    8                                                  
CONECT    7    2    4   10                                                  
CONECT    8    6    9   11                                                  
CONECT    9    4    8                                                       
CONECT   10    7   11                                                       
CONECT   11    8   10                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for #<Metabolite:0x00005645c8431ea8>

COMPND    HMDB0004193
HETATM    1  C1  UNL     1      -2.330  -0.858   0.871  1.00  0.00           C  
HETATM    2  N1  UNL     1      -1.290  -0.088   0.207  1.00  0.00           N  
HETATM    3  C2  UNL     1       0.005  -0.427   0.311  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.025   0.270  -0.300  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.410  -0.151  -0.147  1.00  0.00           C  
HETATM    6  N2  UNL     1       2.688  -1.296   0.645  1.00  0.00           N  
HETATM    7  O1  UNL     1       3.345   0.472  -0.694  1.00  0.00           O  
HETATM    8  C5  UNL     1       0.664   1.370  -1.050  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.658   1.762  -1.189  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.596   0.993  -0.537  1.00  0.00           C  
HETATM   11  O2  UNL     1      -2.810   1.313  -0.636  1.00  0.00           O  
HETATM   12  H1  UNL     1      -2.891  -1.374   0.054  1.00  0.00           H  
HETATM   13  H2  UNL     1      -1.834  -1.551   1.565  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.069  -0.205   1.375  1.00  0.00           H  
HETATM   15  H4  UNL     1       0.248  -1.300   0.911  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.336  -1.381   1.631  1.00  0.00           H  
HETATM   17  H6  UNL     1       3.250  -2.113   0.307  1.00  0.00           H  
HETATM   18  H7  UNL     1       1.436   1.930  -1.536  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.927   2.636  -1.788  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   10
CONECT    3    4    4   15
CONECT    4    5    8
CONECT    5    6    7    7
CONECT    6   16   17
CONECT    8    9    9   18
CONECT    9   10   19
CONECT   10   11   11
END
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SMILES for #<Metabolite:0x00005645c8431ea8>

CN1C=C(C=CC1=O)C(N)=O
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INCHI for #<Metabolite:0x00005645c8431ea8>

InChI=1S/C7H8N2O2/c1-9-4-5(7(8)11)2-3-6(9)10/h2-4H,1H3,(H2,8,11)
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Synonyms
ValueSource
1-Methyl-5-carboxylamide-2-pyridoneChEBI
N'-methyl-2-pyridone-5-carboxamideChEBI
N(1)-Methyl-2-pyridone-5-carboxamideChEBI
N-Methyl-2-pyridone-5-carboxamideChEBI
N'Methyl-2-pyridone-5-carboxamideHMDB
Molecular FormulaC7H8N2O2
Average Mass152.1506
Monoisotopic Mass152.05857751
IUPAC Name1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
Traditional Name1-methyl-6-oxopyridine-3-carboxamide
CAS Registry NumberNot Available
SMILES
CN1C=C(C=CC1=O)C(N)=O
InChI Identifier
InChI=1S/C7H8N2O2/c1-9-4-5(7(8)11)2-3-6(9)10/h2-4H,1H3,(H2,8,11)
InChI KeyJLQSXXWTCJPCBC-UHFFFAOYSA-N