3DMET: B00193

Universal description

 
Entry B00193
Name pantothenate; pantothenic acid; (R)-pantothenate
Formula C9H17NO5
Weight 219.235
Canonical SMILES CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O
InChI 1/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
KEGG C00864
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 219.237
LogP(o/w) -1.058
SlogP -1.0433
LogS 0.1589
SMR 5.21361
TPSA (A2) 106.86
Number of rings 0
Number of atoms 32
   Chiral atoms 1
   H-bond acceptor 5
   H-bond donor 5
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 15
Number of bonds 31
   Single bonds 29
   Rotatable single bonds 6
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 206
ASA (A2) 427.883
VSA (A2) 251.953
Density 1.06426
Diameter 9
Dipole (debye) 0.457303
Globularity 0.113577
Potential energy (kcal/mol) 11.1033
   angle bend energy 4.80684
   electrostatic energy -18.0249
   non-bond energy 1.43611
   out-of-plane energy 0.0217307
   solvation energy -18.0711
   bond stretch-bend energy 0.572759
   torsion energy 1.26398
   Van del Waals energy 19.461