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3DMET: B04460
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| Entry |
B04460 |
| Name |
Decarboxytetracenomycin F1 |
| Formula |
C19H14O5 |
| Weight |
322.0841 |
| Canonical SMILES |
Cc1cc(O)cc2cc3Cc4cc(O)cc(O)c4C(=O)c3c(O)c12 |
| InChI |
1/C19H14O5/c1-8-2-12(20)5-10-3-9-4-11-6-13(21)7-14(22)16(11)19(24)17(9)18(23)15(8)10/h2-3,5-7,20-23H,4H2,1H3 |
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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 |
322.3159919
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| LogP(o/w) |
3.962
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| SlogP |
3.10579
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| LogS |
-4.83257
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| SMR |
8.80247
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| TPSA (A2) |
97.99
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| Number of rings |
4
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| Number of atoms |
38
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| Chiral atoms |
0
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| H-bond acceptor |
5
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| H-bond donor |
4
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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 |
24
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| Number of bonds |
41
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| Single bonds |
23
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| Rotatable single bonds |
0
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| Double bonds |
1
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| Triple bonds |
0
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| Aromatic bonds |
17
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| Volume (A3) |
288.75
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| ASA (A2) |
519.0894697
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| VSA (A2) |
305.1834107
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| Density |
1.11624586
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| Diameter |
10
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| Dipole (debye) |
0.8930442466
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| Globularity |
0.005824898535
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| Potential energy (kcal/mol) |
83.82227494
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| angle bend energy |
12.78568211
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| electrostatic energy |
-6.493211249
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| non-bond energy |
56.56761653
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| out-of-plane energy |
0.0003470943776
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| solvation energy |
-33.11707987
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| bond stretch-bend energy |
4.080477515
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| torsion energy |
-0.3754075263
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| Van del Waals energy |
63.06082778
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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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