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3DMET: B04518
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| Entry |
B04518 |
| Name |
Phenanthroviridone aglycon |
| Formula |
C18H11NO4 |
| Weight |
305.0688 |
| Canonical SMILES |
Cc1cc(O)c2c3C(=O)c4cccc(O)c4C(=O)c3ncc2c1 |
| InChI |
1/C18H11NO4/c1-8-5-9-7-19-16-15(13(9)12(21)6-8)17(22)10-3-2-4-11(20)14(10)18(16)23/h2-7,20-21H,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 |
305.2889926
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| LogP(o/w) |
2.664
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| SlogP |
2.72982
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| LogS |
-4.40768
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| SMR |
8.31166
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| TPSA (A2) |
87.49
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| Number of rings |
4
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| Number of atoms |
34
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| Chiral atoms |
0
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| H-bond acceptor |
5
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| H-bond donor |
2
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| Acidic atoms |
0
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| Basic atoms |
0
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| Aromatic atoms |
16
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| Heavy atoms |
23
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| Number of bonds |
37
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| Single bonds |
18
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| Rotatable single bonds |
0
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| Double bonds |
2
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| Triple bonds |
0
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| Aromatic bonds |
17
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| Volume (A3) |
271.5
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| ASA (A2) |
492.7219943
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| VSA (A2) |
286.5035996
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| Density |
1.124453012
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| Diameter |
10
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| Dipole (debye) |
0.7791089985
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| Globularity |
0.006593299148
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| Potential energy (kcal/mol) |
99.05888881
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| angle bend energy |
12.39663901
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| electrostatic energy |
-0.09060204554
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| non-bond energy |
58.17298315
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| out-of-plane energy |
0.02466447915
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| solvation energy |
-30.22538677
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| bond stretch-bend energy |
5.188938283
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| torsion energy |
13.84027955
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| Van del Waals energy |
58.26358519
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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 |
Completely same chiraliry
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