Showing metabocard for N-cyclohexylformamide (MMDBc0054582)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:19:20 UTC
Update Date2025-01-17 01:59:05 UTC
Metabolite IDMMDBc0054582
Metabolite Identification
Common NameN-cyclohexylformamide
Description
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9234339bb8>


  Mrv0541 02231217012D          

  9  9  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f9234339bb8>

HMDB0255105
     RDKit          3D
N-Cyclohexylformamide
 22 22  0  0  0  0  0  0  0  0999 V2000
    2.8327    1.4683   -0.7430 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1195    0.3564   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0399   -0.4355    0.2445 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6796   -0.0449    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0341    0.0147    1.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2154    0.9568    1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9078    0.6197   -0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678   -0.7417   -0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1006   -0.9936   -0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1399    0.0241   -0.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2614   -1.3497    0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6333    0.9605   -0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3843   -1.0036    1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380    0.4317    2.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8782    1.0118    2.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575    1.9689    1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0126    0.6240    0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7329    1.3487   -0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9918   -0.7739   -1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1149   -1.5328   -0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2691   -0.8644   -1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0845   -2.0454   -0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  2 10  1  0
  3 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
M  END
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3D SDF for #<Metabolite:0x00007f9234339bb8>


  Mrv0541 02231217012D          

  9  9  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054582

> <DATABASE_NAME>
MIME

> <SMILES>
O=CNC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO/c9-6-8-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,8,9)

> <INCHI_KEY>
SWGXDLRCJNEEGZ-UHFFFAOYSA-N

> <FORMULA>
C7H13NO

> <MOLECULAR_WEIGHT>
127.1842

> <EXACT_MASS>
127.099714043

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.436237626750293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-cyclohexylformamide

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
0.9439595613333335

> <ALOGPS_LOGS>
-0.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.447375199051702

> <JCHEM_PKA_STRONGEST_BASIC>
0.09265071582334106

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
35.8863

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclohexylformamide

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f9234339bb8>

HMDB0255105
     RDKit          3D
N-Cyclohexylformamide
 22 22  0  0  0  0  0  0  0  0999 V2000
    2.8327    1.4683   -0.7430 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1195    0.3564   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0399   -0.4355    0.2445 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6796   -0.0449    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0341    0.0147    1.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2154    0.9568    1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9078    0.6197   -0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678   -0.7417   -0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1006   -0.9936   -0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1399    0.0241   -0.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2614   -1.3497    0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6333    0.9605   -0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3843   -1.0036    1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380    0.4317    2.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8782    1.0118    2.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575    1.9689    1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0126    0.6240    0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7329    1.3487   -0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9918   -0.7739   -1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1149   -1.5328   -0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2691   -0.8644   -1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0845   -2.0454   -0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  2 10  1  0
  3 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
M  END
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PDB for #<Metabolite:0x00007f9234339bb8>

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       0.000   6.160   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for #<Metabolite:0x00007f9234339bb8>

COMPND    HMDB0255105
HETATM    1  O1  UNL     1       2.833   1.468  -0.743  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.119   0.356  -0.211  1.00  0.00           C  
HETATM    3  N1  UNL     1       2.040  -0.435   0.245  1.00  0.00           N  
HETATM    4  C2  UNL     1       0.680  -0.045   0.132  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.034   0.015   1.475  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.215   0.957   1.222  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.908   0.620  -0.057  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.568  -0.742  -0.598  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.101  -0.994  -0.724  1.00  0.00           C  
HETATM   10  H1  UNL     1       4.140   0.024  -0.107  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.261  -1.350   0.683  1.00  0.00           H  
HETATM   12  H3  UNL     1       0.633   0.960  -0.361  1.00  0.00           H  
HETATM   13  H4  UNL     1      -0.384  -1.004   1.743  1.00  0.00           H  
HETATM   14  H5  UNL     1       0.638   0.432   2.247  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.878   1.012   2.094  1.00  0.00           H  
HETATM   16  H7  UNL     1      -0.758   1.969   1.096  1.00  0.00           H  
HETATM   17  H8  UNL     1      -3.013   0.624   0.126  1.00  0.00           H  
HETATM   18  H9  UNL     1      -1.733   1.349  -0.874  1.00  0.00           H  
HETATM   19  H10 UNL     1      -1.992  -0.774  -1.646  1.00  0.00           H  
HETATM   20  H11 UNL     1      -2.115  -1.533  -0.048  1.00  0.00           H  
HETATM   21  H12 UNL     1       0.269  -0.864  -1.778  1.00  0.00           H  
HETATM   22  H13 UNL     1       0.084  -2.045  -0.381  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   10
CONECT    3    4   11
CONECT    4    5    9   12
CONECT    5    6   13   14
CONECT    6    7   15   16
CONECT    7    8   17   18
CONECT    8    9   19   20
CONECT    9   21   22
END
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SMILES for #<Metabolite:0x00007f9234339bb8>

O=CNC1CCCCC1
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INCHI for #<Metabolite:0x00007f9234339bb8>

InChI=1S/C7H13NO/c9-6-8-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,8,9)
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Synonyms
ValueSource
FormamidocyclohexaneChEBI
N-CyclohexylformamidChEBI
N-FormylcyclohexylamineChEBI
N-ZyklohexylformamidChEBI
CYCLOHEXYLFORMAMIDEChEBI
Molecular FormulaC7H13NO
Average Mass127.1842
Monoisotopic Mass127.099714043
IUPAC NameN-cyclohexylformamide
Traditional Namecyclohexylformamide
CAS Registry NumberNot Available
SMILES
O=CNC1CCCCC1
InChI Identifier
InChI=1S/C7H13NO/c9-6-8-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,8,9)
InChI KeySWGXDLRCJNEEGZ-UHFFFAOYSA-N