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 205.131
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
CASRN® 81-13-0
COMPOUND C05944
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

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) 208.375
ASA (A2) 438.562
VSA (A2) 253.834
Density 0.985022
Diameter 9
Dipole (debye) 0
Globularity 0.0956879
Potential energy (kcal/mol) 40.7387
   angle bend energy 7.45803
   electrostatic energy 5.58647
   non-bond energy 22.1672
   out-of-plane energy 0.0374792
   solvation energy -33.3343
   bond stretch-bend energy 0.705704
   torsion energy 3.8498
   Van del Waals energy 16.5807

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry