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3DMET: B00502
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| Entry |
B00502 |
| Name |
3-Phosphonopyruvate |
| Formula |
C3H5O6P |
| Weight |
167.982 |
| Canonical SMILES |
[OH-]C(=O)C(=O)CP(=O)([OH-])[OH-] |
| InChI |
1/C3H5O6P/c4-2(3(5)6)1-10(7,8)9/h5,7-8H,1H2/q-3 |
| COMPOUND |
C02798 |
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2D and 3D structures/descriptors
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| 2D Structure |
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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 |
-3
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| Weight |
165.017
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| LogP(o/w) |
-2.352
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| SlogP |
-4.8511
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| LogS |
0.3483
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| SMR |
2.1801
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| TPSA (A2) |
108.41
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| Number of rings |
0
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| Number of atoms |
12
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| Chiral atoms |
0
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| H-bond acceptor |
1
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| H-bond donor |
0
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| Acidic atoms |
5
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| Basic atoms |
0
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| Aromatic atoms |
0
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| Heavy atoms |
10
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| Number of bonds |
11
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| Single bonds |
9
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| Rotatable single bonds |
3
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| Double bonds |
2
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
115.125
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| ASA (A2) |
308.088
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| VSA (A2) |
152.49
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| Density |
1.45964
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| Diameter |
5
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| Dipole (debye) |
0
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| Globularity |
0.0652412
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| Potential energy (kcal/mol) |
-67.2959
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| angle bend energy |
30.2638
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| electrostatic energy |
-110.697
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| non-bond energy |
-107.654
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| out-of-plane energy |
0.0107397
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| solvation energy |
-607.045
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| bond stretch-bend energy |
-3.40568
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| torsion energy |
0.210253
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| Van del Waals energy |
3.04323
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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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| status |
Completely same chiraliry
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