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3DMET: B01185
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| Entry |
B01185 |
| Name |
3-Phospho-D-glycerate; D-Glycerate 3-phosphate; 3-Phospho-(R)-glycerate; 3-Phosphoglycerate |
| Formula |
C3H7O7P |
| Weight |
185.993 |
| Canonical SMILES |
O[C@H](COP(=O)([OH-])[OH-])C(=O)[OH-] |
| InChI |
1/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4-5,7-8H,1H2/q-3/t2-/m1/s1 |
| COMPOUND |
C00197 |
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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 |
183.032
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| LogP(o/w) |
-2.338
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| SlogP |
-5.1277
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| LogS |
0.62763
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| SMR |
2.38858
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| TPSA (A2) |
120.8
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| Number of rings |
0
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| Number of atoms |
15
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| Chiral atoms |
1
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| H-bond acceptor |
2
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| H-bond donor |
1
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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 |
11
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| Number of bonds |
14
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| Single bonds |
13
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| Rotatable single bonds |
4
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| Double bonds |
1
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
129.375
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| ASA (A2) |
340.1
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| VSA (A2) |
171.473
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| Density |
1.43811
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| Diameter |
6
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| Dipole (debye) |
0
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| Globularity |
0.067573
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| Potential energy (kcal/mol) |
-124.263
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| angle bend energy |
26.9655
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| electrostatic energy |
-172.049
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| non-bond energy |
-168.002
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| out-of-plane energy |
0.00404213
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| solvation energy |
-574.197
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| bond stretch-bend energy |
-3.8468
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| torsion energy |
6.31627
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| Van del Waals energy |
4.04645
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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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