3DMET: B01452

Universal description

 
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