3DMET: B04827

Universal description

 
Entry B04827
Name Isomaltose; Brachiose
Formula C12H22O11
Weight 342.116
Canonical SMILES OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChI 1/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11u,12+/m1/s1
CASRN® 499-40-1
COMPOUND C00252
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by jV)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 342.297
LogP(o/w) -4.848
SlogP -5.3972
LogS 1.54272
SMR 6.86194
TPSA (A2) 189.53
Number of rings 2
Number of atoms 45
   Chiral atoms 10
   H-bond acceptor 11
   H-bond donor 8
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 23
Number of bonds 46
   Single bonds 46
   Rotatable single bonds 4
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 281.625
ASA (A2) 553.88
VSA (A2) 339.709
Density 1.21544
Diameter 11
Dipole (debye) 0.551109
Globularity 0.140695
Potential energy (kcal/mol) 123.589
   angle bend energy 15.3299
   electrostatic energy 42.8547
   non-bond energy 65.3956
   out-of-plane energy 0
   solvation energy -46.537
   bond stretch-bend energy 2.23301
   torsion energy 30.3031
   Van del Waals energy 22.541

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Undefined chiral atoms