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3DMET: B00029
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| Entry |
B00029 |
| Name |
Glycerone phosphate; Dihydroxyacetone phosphate |
| Formula |
C3H7O6P |
| Weight |
169.998 |
| Canonical SMILES |
OCC(=O)COP(=O)([OH-])[OH-] |
| InChI |
1/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4,6-7H,1-2H2/q-2 |
| CASRN® |
57-04-5 |
| COMPOUND |
C00111 |
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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 |
-2
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| Weight |
168.041
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| LogP(o/w) |
-2.53
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| SlogP |
-3.6771
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| LogS |
0.55257
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| SMR |
2.49648
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| TPSA (A2) |
97.74
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| Number of rings |
0
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| Number of atoms |
15
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| Chiral atoms |
0
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| H-bond acceptor |
3
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| H-bond donor |
1
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| Acidic atoms |
3
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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 |
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) |
122.375
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| ASA (A2) |
330.067
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| VSA (A2) |
163.175
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| Density |
1.38964
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| Diameter |
6
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| Dipole (debye) |
0
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| Globularity |
0.0578441
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| Potential energy (kcal/mol) |
-131.31
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| angle bend energy |
21.7556
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| electrostatic energy |
-163.925
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| non-bond energy |
-160.828
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| out-of-plane energy |
8.62314e-05
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| solvation energy |
-369.175
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| bond stretch-bend energy |
-2.13591
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| torsion energy |
1.199
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| Van del Waals energy |
3.09686
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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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