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3DMET: B04745
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| Entry |
B04745 |
| Name |
Octadecanamide; Stearamide; Stearic acid amide |
| Formula |
C18H37NO |
| Weight |
283.288 |
| Canonical SMILES |
CCCCCCCCCCCCCCCCCC(=O)N |
| InChI |
1/C18H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H2,19,20) |
| COMPOUND |
C13846 |
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2D and 3D structures/descriptors
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| 2D Structure |
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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 |
283.5
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| LogP(o/w) |
6.292
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| SlogP |
5.7332
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| LogS |
-7.80653
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| SMR |
8.87404
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| TPSA (A2) |
43.09
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| Number of rings |
0
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| Number of atoms |
57
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| Chiral atoms |
0
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| H-bond acceptor |
1
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| H-bond donor |
1
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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 |
20
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| Number of bonds |
56
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| Single bonds |
55
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| Rotatable single bonds |
16
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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) |
344.25
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| ASA (A2) |
696.496
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| VSA (A2) |
400.845
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| Density |
0.823529
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| Diameter |
18
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| Dipole (debye) |
0
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| Globularity |
0.00952585
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| Potential energy (kcal/mol) |
-11.533
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| angle bend energy |
3.41355
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| electrostatic energy |
-11.8161
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| non-bond energy |
8.76498
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| out-of-plane energy |
4.96687e-05
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| solvation energy |
-6.61612
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| bond stretch-bend energy |
-0.199076
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| torsion energy |
-25.8902
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| Van del Waals energy |
20.5811
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Three-dimensionalizing operation
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| converted by |
CORINA
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| confirmed by |
InChI
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| status |
Completely same chiraliry
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