 |
3DMET: B01452
|
 |
|
|
|
| |
| Entry |
B01452 |
| Name |
Loganin |
| Formula |
C17H26O10 |
| Weight |
390.153 |
| Canonical SMILES |
OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](O)[C@@H]1O |
| InChI |
1/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1 |
| CASRN® |
18524-94-2 |
| COMPOUND |
C01433 |
|
| |
|
2D and 3D structures/descriptors
|
|
| |
| 2D Structure |
|
|
| 3D structure (visualized by Jmol) |
|
|
|
| |
|
2D descriptors
|
3D descriptors
|
| Formal charge |
0
|
| Weight |
286.28
|
| LogP(o/w) |
-1.19
|
| SlogP |
-1.376
|
| LogS |
-0.56833
|
| SMR |
6.6965
|
| TPSA (A2) |
119.61
|
| Number of rings |
2
|
| Number of atoms |
38
|
| Chiral atoms |
5
|
| H-bond acceptor |
7
|
| H-bond donor |
5
|
| Acidic atoms |
0
|
| Basic atoms |
0
|
| Aromatic atoms |
6
|
| Heavy atoms |
20
|
| Number of bonds |
39
|
| Single bonds |
33
|
| Rotatable single bonds |
4
|
| Double bonds |
0
|
| Triple bonds |
0
|
| Aromatic bonds |
6
|
|
| Volume (A3) |
256.125
|
| ASA (A2) |
489.321
|
| VSA (A2) |
302.057
|
| Density |
1.11774
|
| Diameter |
9
|
| Dipole (debye) |
0
|
| Globularity |
0.109758
|
| Potential energy (kcal/mol) |
102.965
|
| angle bend energy |
11.6739
|
| electrostatic energy |
30.0366
|
| non-bond energy |
57.5054
|
| out-of-plane energy |
0.000101631
|
| solvation energy |
-32.6817
|
| bond stretch-bend energy |
1.66623
|
| torsion energy |
24.235
|
| Van del Waals energy |
27.4689
|
|
|
Three-dimensionalizing operation
|
| converted by |
CONCORD standalone
|
| confirmed by |
InChI
|
| status |
Completely same chiraliry
|
|