Showing metabocard for (S)-piperazine-2-carboxamide (MMDBc0055076)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:41:24 UTC
Update Date2022-08-12 20:09:13 UTC
Metabolite IDMMDBc0055076
Metabolite Identification
Common Name(S)-piperazine-2-carboxamide
Description(S)-piperazin-4-ium-2-carboxamide(1+) belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. Based on a literature review very few articles have been published on (S)-piperazin-4-ium-2-carboxamide(1+).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f92006f0a10>


  Mrv1652306172221412D          

 10 10  0  0  1  0            999 V2000
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  1  0  0  0
  6  5  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  4 10  1  6  0  0  0
M  CHG  1   6   1
M  END
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3D MOL for #<Metabolite:0x00007f92006f0a10>

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3D SDF for #<Metabolite:0x00007f92006f0a10>

  Mrv1652306172221412D          

 10 10  0  0  1  0            999 V2000
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  1  0  0  0
  6  5  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  4 10  1  6  0  0  0
M  CHG  1   6   1
M  END
> <DATABASE_ID>
MMDBc0055076

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(CNCCN1)C(O)=[NH2+]

> <INCHI_IDENTIFIER>
InChI=1S/C5H11N3O/c6-5(9)4-3-7-1-2-8-4/h4,7-8H,1-3H2,(H2,6,9)/p+1/t4-/m0/s1

> <INCHI_KEY>
BRYCUMKDWMEGMK-BYPYZUCNSA-O

> <FORMULA>
C5H12N3O

> <MOLECULAR_WEIGHT>
130.17

> <EXACT_MASS>
130.097488439

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
13.736625502118693

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{hydroxy[(2S)-piperazin-2-yl]methylidene}azanium

> <JCHEM_LOGP>
-3.6781503598862293

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.4321563592545745

> <JCHEM_PKA_STRONGEST_BASIC>
13.27834121645418

> <JCHEM_POLAR_SURFACE_AREA>
69.88

> <JCHEM_REFRACTIVITY>
44.83749999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[hydroxy((2S)-piperazin-2-yl)methylidene]azanium

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f92006f0a10>
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PDB for #<Metabolite:0x00007f92006f0a10>
HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.000   4.620   0.000  0.00  0.00           N+1
HETATM    7  N   UNK     0      -0.000   0.000   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   10  H   UNK     0       2.667   3.080   0.000  0.00  0.00           H+0
CONECT    1    2    7                                                       
CONECT    2    1    8                                                       
CONECT    3    4    7                                                       
CONECT    4    3    5    8   10                                             
CONECT    5    4    6    9                                                  
CONECT    6    5                                                            
CONECT    7    1    3                                                       
CONECT    8    2    4                                                       
CONECT    9    5                                                            
CONECT   10    4                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for #<Metabolite:0x00007f92006f0a10>
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SMILES for #<Metabolite:0x00007f92006f0a10>
[H][C@]1(CNCCN1)C(O)=[NH2+]
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INCHI for #<Metabolite:0x00007f92006f0a10>
InChI=1S/C5H11N3O/c6-5(9)4-3-7-1-2-8-4/h4,7-8H,1-3H2,(H2,6,9)/p+1/t4-/m0/s1
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Synonyms
ValueSource
(S)-Piperazin-4-ium-2-carboxamide cationChEBI
(S)-Piperazine-2-carboxamideChEBI
Molecular FormulaC5H12N3O
Average Mass130.17
Monoisotopic Mass130.097488439
IUPAC Name{hydroxy[(2S)-piperazin-2-yl]methylidene}azanium
Traditional Name[hydroxy((2S)-piperazin-2-yl)methylidene]azanium
CAS Registry NumberNot Available
SMILES
[H][C@]1(CNCCN1)C(O)=[NH2+]
InChI Identifier
InChI=1S/C5H11N3O/c6-5(9)4-3-7-1-2-8-4/h4,7-8H,1-3H2,(H2,6,9)/p+1/t4-/m0/s1
InChI KeyBRYCUMKDWMEGMK-BYPYZUCNSA-O