3DMET: B00185

Universal description

 
Entry B00185
Name pantetheine; (R)-pantetheine
Formula C11H22N2O4S
Weight 278.364
Canonical SMILES CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCS
InChI 1/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)/t9-/m0/s1
KEGG C00831
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 278.373
LogP(o/w) -0.985
SlogP -1.0819
LogS -1.00629
SMR 7.1364
TPSA (A2) 137.46
Number of rings 0
Number of atoms 40
   Chiral atoms 1
   H-bond acceptor 4
   H-bond donor 4
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 18
Number of bonds 39
   Single bonds 37
   Rotatable single bonds 8
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 267.125
ASA (A2) 530.085
VSA (A2) 318.562
Density 1.04211
Diameter 12
Dipole (debye) 1.28538
Globularity 0.0628145
Potential energy (kcal/mol) 22.6083
   angle bend energy 4.76713
   electrostatic energy -10.6575
   non-bond energy 12.7829
   out-of-plane energy 0.0439787
   solvation energy -21.0845
   bond stretch-bend energy 0.491513
   torsion energy 1.40364
   Van del Waals energy 23.4404