3DMET: B01146

Universal description

 
Entry B01146
Name Thiamin diphosphate; Thiamine diphosphate; Thiamin pyrophosphate; TPP; ThPP
Formula C12H19N4O7P2S
Weight 425.045
Canonical SMILES Cc1c(CCOP(=O)(O)OP(=O)(O)O)sc[n+]1Cc2cnc(C)nc2N
InChI 1/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1
CASRN® ND
COMPOUND C00068
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by jV)
 

2D descriptors

3D descriptors

Formal charge 1
Weight 425.319
LogP(o/w) -1.295
SlogP -1.03229
LogS -0.69328
SMR 9.09768
TPSA (A2) 168.97
Number of rings 2
Number of atoms 45
   Chiral atoms 1
   H-bond acceptor 8
   H-bond donor 6
   Acidic atoms 0
   Basic atoms 1
   Aromatic atoms 11
    Heavy atoms 26
Number of bonds 46
   Single bonds 35
   Rotatable single bonds 8
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 11
Volume (A3) 334.625
ASA (A2) 648.992
VSA (A2) 391.002
Density 1.27103
Diameter 15
Dipole (debye) 3.3509
Globularity 0.0528179
Potential energy (kcal/mol) -138.97
   angle bend energy 25.5362
   electrostatic energy -160.385
   non-bond energy -128.112
   out-of-plane energy 0.0465336
   solvation energy -70.8694
   bond stretch-bend energy -0.6715
   torsion energy -39.6569
   Van del Waals energy 32.2721

Three-dimensionalizing operation

converted by CORINA
confirmed by InChI
status Completely same chiraliry