3DMET: B00096

Universal description

 
Entry B00096
Name thiamine; thiamin; vitamin B1; aneurin; antiberiberi factor
Formula C12H17N4OS
Weight 265.352
Canonical SMILES Cc1c(CCO)sc[n+]1Cc2cnc(C)nc2N
InChI 1/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1
KEGG C00378
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 1
Weight 265.361
LogP(o/w) 0.474
SlogP 0.87411
LogS -1.11812
SMR 7.05292
TPSA (A2) 75.91
Number of rings 2
Number of atoms 35
   Chiral atoms 0
   H-bond acceptor 3
   H-bond donor 2
   Acidic atoms 0
   Basic atoms 1
   Aromatic atoms 11
    Heavy atoms 18
Number of bonds 36
   Single bonds 25
   Rotatable single bonds 4
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 11
Volume (A3) 253.875
ASA (A2) 487.697
VSA (A2) 294.249
Density 1.04524
Diameter 11
Dipole (debye) 1.60646
Globularity 0.104477
Potential energy (kcal/mol) 20.7558
   angle bend energy 11.9176
   electrostatic energy -22.0952
   non-bond energy 2.61697
   out-of-plane energy 0.0445301
   solvation energy -75.9711
   bond stretch-bend energy 0.185748
   torsion energy 4.28764
   Van del Waals energy 24.7121