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3DMET: B04484
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| Entry |
B04484 |
| Name |
PD116740 |
| Formula |
C20H16O7 |
| Weight |
368.0896 |
| Canonical SMILES |
COc1cccc2C(=O)C3=C([C@@H](O)[C@H](O)c4cc(CO)cc(O)c34)C(=O)c12 |
| InChI |
1/C20H16O7/c1-27-12-4-2-3-9-14(12)19(25)16-15(17(9)23)13-10(18(24)20(16)26)5-8(7-21)6-11(13)22/h2-6,18,20-22,24,26H,7H2,1H3/t18-,20-/m1/s1 |
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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 |
368.3409908
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| LogP(o/w) |
1.272
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| SlogP |
1.4957
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| LogS |
-3.61321
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| SMR |
9.38872
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| TPSA (A2) |
124.29
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| Number of rings |
4
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| Number of atoms |
43
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| Chiral atoms |
2
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| H-bond acceptor |
7
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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 |
12
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| Heavy atoms |
27
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| Number of bonds |
46
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| Single bonds |
31
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| Rotatable single bonds |
2
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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) |
320.125
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| ASA (A2) |
566.6608119
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| VSA (A2) |
342.1214927
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| Density |
1.150616138
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| Diameter |
12
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| Dipole (debye) |
0.8675040849
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| Globularity |
0.02377048005
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| Potential energy (kcal/mol) |
102.2288169
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| angle bend energy |
21.21323023
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| electrostatic energy |
-9.79828624
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| non-bond energy |
54.6649601
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| out-of-plane energy |
0.01988031152
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| solvation energy |
-25.78061805
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| bond stretch-bend energy |
4.719918271
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| torsion energy |
11.18800341
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| Van del Waals energy |
64.46324634
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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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