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3DMET: B05641
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| Entry |
B05641 |
| Name |
Pseudoecgonine |
| Formula |
C9H15NO3 |
| Weight |
185.1052 |
| Canonical SMILES |
CN1C2CCC1[C@@H]([C@@H](O)C2)C(=O)O |
| InChI |
1/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5?,6?,7-,8-/m0/s1 |
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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 |
185.2229959
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| LogP(o/w) |
-0.092
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| SlogP |
-0.0854
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| LogS |
0.0588
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| SMR |
4.63226
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| TPSA (A2) |
60.77
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| Number of rings |
2
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| Number of atoms |
28
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| Chiral atoms |
4
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| H-bond acceptor |
4
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| H-bond donor |
3
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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 |
13
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| Number of bonds |
29
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| Single bonds |
28
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| Rotatable single bonds |
1
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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) |
176.5
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| ASA (A2) |
361.5732254
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| VSA (A2) |
202.8936944
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| Density |
1.049422074
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| Diameter |
5
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| Dipole (debye) |
0.8329483179
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| Globularity |
0.3256471774
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| Potential energy (kcal/mol) |
12.97901298
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| angle bend energy |
9.499823803
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| electrostatic energy |
-19.5006467
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| non-bond energy |
-0.8860558952
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| out-of-plane energy |
0.0009913212516
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| solvation energy |
-11.49501181
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| bond stretch-bend energy |
0.3122081741
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| torsion energy |
-2.098707407
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| Van del Waals energy |
18.61459081
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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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