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3DMET: B05195
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| Entry |
B05195 |
| Name |
2-Hydroxypropylphosphonate |
| Formula |
C3H9O4P |
| Weight |
140.0238 |
| Canonical SMILES |
CC(O)CP(=O)(O)O |
| InChI |
1/C3H9O4P/c1-3(4)2-8(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7) |
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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 |
140.0749984
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| LogP(o/w) |
-1.665
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| SlogP |
-1.5253
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| LogS |
0.95431
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| SMR |
2.79054
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| TPSA (A2) |
77.76
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| Number of rings |
0
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| Number of atoms |
17
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| Chiral atoms |
1
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| H-bond acceptor |
4
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| H-bond donor |
4
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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 |
8
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| Number of bonds |
16
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| Single bonds |
16
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| Rotatable single bonds |
2
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| Double bonds |
0
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
114.625
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| ASA (A2) |
299.3645193
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| VSA (A2) |
151.5985628
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| Density |
1.22202834
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| Diameter |
4
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| Dipole (debye) |
0.1107093655
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| Globularity |
0.1159665318
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| Potential energy (kcal/mol) |
-48.71240195
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| angle bend energy |
18.76148404
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| electrostatic energy |
-41.74905589
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| non-bond energy |
-40.21256908
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| out-of-plane energy |
0
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| solvation energy |
-20.34987005
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| bond stretch-bend energy |
0.1033309895
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| torsion energy |
-31.53150879
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| Van del Waals energy |
1.536486809
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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 |
Undefined chiral atoms
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