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3DMET: B05092
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| Entry |
B05092 |
| Name |
2-Amino-3-phosphonopropanoate; Phosphonoalanine |
| Formula |
C3H8NO5P |
| Weight |
169.014 |
| Canonical SMILES |
NC(CP(=O)(O)O)C(=O)O |
| InChI |
1/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9) |
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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 |
169.0729979
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| LogP(o/w) |
-5.12173
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| SlogP |
-2.4942
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| LogS |
1.39178
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| SMR |
3.18358
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| TPSA (A2) |
120.85
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| Number of rings |
0
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| Number of atoms |
18
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| Chiral atoms |
1
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| H-bond acceptor |
6
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| H-bond donor |
6
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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 |
10
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| Number of bonds |
17
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| Single bonds |
16
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| Rotatable single bonds |
3
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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) |
125.75
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| ASA (A2) |
317.5507063
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| VSA (A2) |
163.6195711
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| Density |
1.344516883
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| Diameter |
5
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| Dipole (debye) |
0.5771226573
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| Globularity |
0.09682617965
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| Potential energy (kcal/mol) |
-37.72302758
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| angle bend energy |
20.68953374
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| electrostatic energy |
-39.94923045
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| non-bond energy |
-35.52370982
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| out-of-plane energy |
0.0003426805303
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| solvation energy |
-26.41128018
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| bond stretch-bend energy |
0.505216192
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| torsion energy |
-30.95595511
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| Van del Waals energy |
4.425520631
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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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