3DMET: B00882

Universal description

 
Entry B00882
Name pantothenol; (R)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide; dexpanthenol; 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide; (+)-panthenol; bepanthen; bepanthene; bepantol; D-(+)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide; cozyme; D(+)-panthenol; D(+)-pantothenyl alcohol; D-P-A Injection; D-panthenol; d-pantothenol; d-pantothenyl alcohol; ilopan; motilyn; panadon; panthenol; panthoderm; pantol; pantothenyl alcohol; N-pantoyl-propanolamine; provitamin B; synapan; thenalton; zentinic
Formula C9H19NO4
Weight 205.252
Canonical SMILES CC(C)(CO)[C@@H](O)C(=O)NCCCO
InChI 1/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1
KEGG C05944
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 205.254
LogP(o/w) -0.903
SlogP -1.1356
LogS 0.03743
SMR 5.15861
TPSA (A2) 89.79
Number of rings 0
Number of atoms 33
   Chiral atoms 1
   H-bond acceptor 4
   H-bond donor 4
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 14
Number of bonds 32
   Single bonds 31
   Rotatable single bonds 6
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 204.75
ASA (A2) 434.455
VSA (A2) 250.237
Density 1.00246
Diameter 9
Dipole (debye) 0.688962
Globularity 0.0771006
Potential energy (kcal/mol) 25.307
   angle bend energy 4.22511
   electrostatic energy -1.88927
   non-bond energy 16.5463
   out-of-plane energy 0.0396614
   solvation energy -23.1167
   bond stretch-bend energy 0.545951
   torsion energy 0.80332
   Van del Waals energy 18.4356