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3DMET: B05093
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| Entry |
B05093 |
| Name |
1-Hydroxy-2-aminoethylphosphonate |
| Formula |
C2H8NO4P |
| Weight |
141.0191 |
| Canonical SMILES |
NCC(O)P(=O)(O)O |
| InChI |
1/C2H8NO4P/c3-1-2(4)8(5,6)7/h2,4H,1,3H2,(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 |
141.0629986
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| LogP(o/w) |
-2.845
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| SlogP |
-2.629
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| LogS |
1.70943
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| SMR |
2.64188
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| TPSA (A2) |
103.78
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| Number of rings |
0
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| Number of atoms |
16
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| Chiral atoms |
1
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| H-bond acceptor |
5
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| H-bond donor |
5
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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 |
15
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| Single bonds |
15
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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) |
107
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| ASA (A2) |
294.964452
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| VSA (A2) |
148.2378287
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| Density |
1.318345783
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| Diameter |
4
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| Dipole (debye) |
0.3220581102
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| Globularity |
0.1092569259
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| Potential energy (kcal/mol) |
-16.69131568
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| angle bend energy |
20.37533183
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| electrostatic energy |
-13.7877679
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| non-bond energy |
-12.89291384
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| out-of-plane energy |
0
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| solvation energy |
-24.8598219
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| bond stretch-bend energy |
1.070833663
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| torsion energy |
-32.63992184
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| Van del Waals energy |
0.8948540665
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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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