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3DMET: B05174
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| Entry |
B05174 |
| Name |
N-Methylpelletierine |
| Formula |
C9H17NO |
| Weight |
155.131 |
| Canonical SMILES |
CN1CCCCC1CC(=O)C |
| InChI |
1/C9H17NO/c1-8(11)7-9-5-3-4-6-10(9)2/h9H,3-7H2,1-2H3 |
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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 |
155.2409967
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| LogP(o/w) |
1.031
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| SlogP |
1.4498
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| LogS |
-0.46321
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| SMR |
4.5567
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| TPSA (A2) |
20.31
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| Number of rings |
1
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| Number of atoms |
28
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| Chiral atoms |
1
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| H-bond acceptor |
2
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| H-bond donor |
0
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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 |
11
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| Number of bonds |
28
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| Single bonds |
27
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| Rotatable single bonds |
2
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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) |
175.125
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| ASA (A2) |
369.7004357
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| VSA (A2) |
204.4872085
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| Density |
0.8864582267
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| Diameter |
6
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| Dipole (debye) |
0.5118840588
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| Globularity |
0.1090839388
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| Potential energy (kcal/mol) |
14.14099693
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| angle bend energy |
6.715934504
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| electrostatic energy |
-1.204104155
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| non-bond energy |
14.94765257
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| out-of-plane energy |
0.0002086344959
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| solvation energy |
-5.455510322
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| bond stretch-bend energy |
1.152972307
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| torsion energy |
-13.19279013
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| Van del Waals energy |
16.15175672
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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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