3DMET: B01203

Universal description

 
Entry B01203
Name α-D-glucose
Formula C6H12O6
Weight 180.155
Canonical SMILES OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChI 1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1
KEGG C00267
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 180.156
LogP(o/w) -2.932
SlogP -3.2214
LogS 1.24995
SMR 3.5986
TPSA (A2) 110.38
Number of rings 1
Number of atoms 24
   Chiral atoms 5
   H-bond acceptor 6
   H-bond donor 5
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 12
Number of bonds 24
   Single bonds 24
   Rotatable single bonds 1
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 146.375
ASA (A2) 329.536
VSA (A2) 177.176
Density 1.23078
Diameter 6
Dipole (debye) 1.385
Globularity 0.179053
Potential energy (kcal/mol) 42.7315
   angle bend energy 2.8842
   electrostatic energy 8.06638
   non-bond energy 25.2482
   out-of-plane energy 0
   solvation energy -19.1807
   bond stretch-bend energy 0.465167
   torsion energy 12.6104
   Van del Waals energy 17.1818