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3DMET: B04457
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| Entry |
B04457 |
| Name |
Tetracenomycin E |
| Formula |
C22H16O8 |
| Weight |
408.0845 |
| Canonical SMILES |
COc1cc(O)c2C(=O)c3c(O)c4c(C)c(C(=O)O)c(OC)cc4cc3C(=O)c2c1 |
| InChI |
1/C22H16O8/c1-8-15-9(5-14(30-3)16(8)22(27)28)4-11-18(20(15)25)21(26)17-12(19(11)24)6-10(29-2)7-13(17)23/h4-7,23,25H,1-3H3,(H,27,28) |
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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 |
408.3619897
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| LogP(o/w) |
3.593
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| SlogP |
3.05022
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| LogS |
-5.58306
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| SMR |
10.53849
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| TPSA (A2) |
130.36
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| Number of rings |
4
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| Number of atoms |
46
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| Chiral atoms |
0
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| H-bond acceptor |
8
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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 |
30
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| Number of bonds |
49
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| Single bonds |
29
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| Rotatable single bonds |
3
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| Double bonds |
3
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| Triple bonds |
0
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| Aromatic bonds |
17
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| Volume (A3) |
352.625
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| ASA (A2) |
624.7944649
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| VSA (A2) |
376.4974984
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| Density |
1.15806307
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| Diameter |
13
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| Dipole (debye) |
1.372832455
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| Globularity |
0.006750386142
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| Potential energy (kcal/mol) |
120.3099132
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| angle bend energy |
36.42983982
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| electrostatic energy |
-20.88687658
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| non-bond energy |
54.9304283
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| out-of-plane energy |
0.002924233207
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| solvation energy |
-22.75883869
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| bond stretch-bend energy |
8.824951384
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| torsion energy |
6.815408975
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| Van del Waals energy |
75.81730488
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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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