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3DMET: B04729
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| Entry |
B04729 |
| Name |
Clavulone I |
| Formula |
C25H34O7 |
| Weight |
446.23 |
| Canonical SMILES |
CCCCC/C=C\C[C@]\1(OC(=O)C)C=CC(=O)/C1=C/C=C\[C@@H](CCC(=O)OC)OC(=O)C |
| InChI |
1/C25H34O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h9-13,16,18,21H,5-8,14-15,17H2,1-4H3/b10-9-,12-11-,22-13-/t21-,25-/m0/s1 |
| CASRN® |
85700-42-1 |
| COMPOUND |
C13810 |
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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 |
446.54
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| LogP(o/w) |
4.399
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| SlogP |
4.3213
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| LogS |
-6.00358
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| SMR |
12.057
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| TPSA (A2) |
95.97
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| Number of rings |
1
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| Number of atoms |
66
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| Chiral atoms |
2
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| H-bond acceptor |
4
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| H-bond donor |
0
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| Acidic atoms |
0
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| Basic atoms |
0
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| Aromatic atoms |
0
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| Heavy atoms |
32
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| Number of bonds |
66
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| Single bonds |
58
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| Rotatable single bonds |
13
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| Double bonds |
8
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
455.125
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| ASA (A2) |
794.284
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| VSA (A2) |
521.122
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| Density |
0.981137
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| Diameter |
18
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| Dipole (debye) |
0
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| Globularity |
0.254408
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| Potential energy (kcal/mol) |
43.8765
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| angle bend energy |
39.471
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| electrostatic energy |
-14.5683
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| non-bond energy |
19.5419
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| out-of-plane energy |
0.219286
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| solvation energy |
-3.8547
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| bond stretch-bend energy |
-1.08504
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| torsion energy |
-18.6611
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| Van del Waals energy |
34.1103
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Three-dimensionalizing operation
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| converted by |
CORINA
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| confirmed by |
InChI
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| status |
Completely same chiraliry
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