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3DMET: B05634
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| Entry |
B05634 |
| Name |
Stealthin C |
| Formula |
C18H13NO4 |
| Weight |
307.0845 |
| Canonical SMILES |
Cc1cc2C(N)C3=C(C(=O)c4cccc(O)c4C3=O)c2c(O)c1 |
| InChI |
1/C18H13NO4/c1-7-5-9-12(11(21)6-7)14-15(16(9)19)18(23)13-8(17(14)22)3-2-4-10(13)20/h2-6,16,20-21H,19H2,1H3 |
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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 |
307.3049926
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| LogP(o/w) |
2.179
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| SlogP |
2.34792
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| LogS |
-4.00022
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| SMR |
8.3571
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| TPSA (A2) |
100.62
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| Number of rings |
4
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| Number of atoms |
36
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| Chiral atoms |
1
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| H-bond acceptor |
5
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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 |
12
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| Heavy atoms |
23
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| Number of bonds |
39
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| Single bonds |
24
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| Rotatable single bonds |
0
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| Double bonds |
3
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| Triple bonds |
0
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| Aromatic bonds |
12
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| Volume (A3) |
279.875
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| ASA (A2) |
508.53137
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| VSA (A2) |
302.4061925
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| Density |
1.098008014
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| Diameter |
9
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| Dipole (debye) |
0.5483906933
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| Globularity |
0.01656115726
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| Potential energy (kcal/mol) |
79.64572566
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| angle bend energy |
27.51635755
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| electrostatic energy |
-2.971791616
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| non-bond energy |
38.3985882
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| out-of-plane energy |
0.001105722443
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| solvation energy |
-34.32681256
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| bond stretch-bend energy |
3.204452362
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| torsion energy |
-2.020386789
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| Van del Waals energy |
41.37037982
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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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