3DMET: B00193

Universal description

 
Entry B00193
Name Pantothenate; Pantothenic acid; (R)-Pantothenate
Formula C9H17NO5
Weight 219.111
Canonical SMILES CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[OH-]
InChI 1/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11-12,14H,3-5H2,1-2H3,(H,10,15)/q-1/t7-/m0/s1
CASRN® 79-83-4
COMPOUND C00864
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge -1
Weight 218.229
LogP(o/w) -0.937
SlogP -2.378
LogS -0.10155
SMR 4.95073
TPSA (A2) 109.69
Number of rings 0
Number of atoms 31
   Chiral atoms 1
   H-bond acceptor 3
   H-bond donor 3
   Acidic atoms 2
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 15
Number of bonds 30
   Single bonds 28
   Rotatable single bonds 6
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 208.75
ASA (A2) 435.762
VSA (A2) 253.712
Density 1.05024
Diameter 9
Dipole (debye) 0
Globularity 0.10224
Potential energy (kcal/mol) 8.74543
   angle bend energy 12.7083
   electrostatic energy -36.1526
   non-bond energy -18.0916
   out-of-plane energy 0.0478967
   solvation energy -143.959
   bond stretch-bend energy -0.799663
   torsion energy 4.05065
   Van del Waals energy 18.0609

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry