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3DMET: B01956
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| Entry |
B01956 |
| Name |
Parapyruvate; 4-Hydroxy-4-methyl-2-oxoglutarate |
| Formula |
C6H8O6 |
| Weight |
176.0321 |
| Canonical SMILES |
C[C@](O)(CC(=O)C(=O)O)C(=O)O |
| InChI |
1/C6H8O6/c1-6(12,5(10)11)2-3(7)4(8)9/h12H,2H2,1H3,(H,8,9)(H,10,11)/t6-/m0/s1 |
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2D and 3D structures/descriptors
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| 3D structure (visualized by Jmol) |
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2D descriptors
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3D descriptors
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| Formal charge |
0
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| Weight |
176.1239957
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| LogP(o/w) |
-1.223
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| SlogP |
-1.1342
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| LogS |
0.07984
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| SMR |
3.55194
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| TPSA (A2) |
111.9
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| Number of rings |
0
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| Number of atoms |
20
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| Chiral atoms |
1
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| H-bond acceptor |
6
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| H-bond donor |
5
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| Acidic atoms |
0
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| Basic atoms |
0
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| Aromatic atoms |
0
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| Heavy atoms |
12
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| Number of bonds |
19
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| Single bonds |
16
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| Rotatable single bonds |
4
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| Double bonds |
3
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
142.625
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| ASA (A2) |
337.7464449
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| VSA (A2) |
179.6328911
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| Density |
1.234874642
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| Diameter |
6
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| Dipole (debye) |
0.5189335083
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| Globularity |
0.1242751985
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| Potential energy (kcal/mol) |
28.82286547
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| angle bend energy |
10.33296903
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| electrostatic energy |
0.6362628861
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| non-bond energy |
11.20362079
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| out-of-plane energy |
0.000725774334
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| solvation energy |
-18.76817042
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| bond stretch-bend energy |
0.203633971
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| torsion energy |
3.663534826
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| Van del Waals energy |
10.5673579
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Three-dimensionalizing operation
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| converted by |
CONCORD standalone
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| confirmed by |
InChI
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| judged as |
Completely same chiraliry
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