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3DMET: B03465
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| Entry |
B03465 |
| Name |
Goniothalenol |
| Formula |
C13H12O4 |
| Weight |
232.074 |
| Canonical SMILES |
COc1c(O)cc2oc(c(OC)c(=O)c2c1O)c3ccc(O)c(O)c3 |
| InChI |
1/C17H14O8/c1-23-16-10(20)6-11-12(13(16)21)14(22)17(24-2)15(25-11)7-3-4-8(18)9(19)5-7/h3-6,18-21H,1-2H3 |
| CASRN® |
65408-91-5 |
| COMPOUND |
C09930 |
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2D and 3D structures/descriptors
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| 2D Structure |
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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 |
346.291
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| LogP(o/w) |
2.211
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| SlogP |
2.1079
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| LogS |
-3.23748
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| SMR |
8.49827
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| TPSA (A2) |
125.68
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| Number of rings |
3
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| Number of atoms |
39
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| Chiral atoms |
0
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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 |
25
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| Number of bonds |
41
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| Single bonds |
27
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| Rotatable single bonds |
3
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| Double bonds |
2
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| Triple bonds |
0
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| Aromatic bonds |
12
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| Volume (A3) |
294.625
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| ASA (A2) |
557.891
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| VSA (A2) |
333.58
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| Density |
1.17536
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| Diameter |
12
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| Dipole (debye) |
0
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| Globularity |
0.0670464
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| Potential energy (kcal/mol) |
98.4125
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| angle bend energy |
22.5489
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| electrostatic energy |
-3.895
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| non-bond energy |
46.8346
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| out-of-plane energy |
0.000257227
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| solvation energy |
-23.3393
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| bond stretch-bend energy |
4.15519
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| torsion energy |
16.8543
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| Van del Waals energy |
50.7296
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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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| status |
Completely same chiraliry
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