3DMET: B04745

Universal description

 
Entry B04745
Name Octadecanamide; Stearamide; Stearic acid amide
Formula C18H37NO
Weight 283.288
Canonical SMILES CCCCCCCCCCCCCCCCCC(=O)N
InChI 1/C18H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H2,19,20)
COMPOUND C13846
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 283.5
LogP(o/w) 6.292
SlogP 5.7332
LogS -7.80653
SMR 8.87404
TPSA (A2) 43.09
Number of rings 0
Number of atoms 57
   Chiral atoms 0
   H-bond acceptor 1
   H-bond donor 1
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 20
Number of bonds 56
   Single bonds 55
   Rotatable single bonds 16
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 344.25
ASA (A2) 696.496
VSA (A2) 400.845
Density 0.823529
Diameter 18
Dipole (debye) 0
Globularity 0.00952585
Potential energy (kcal/mol) -11.533
   angle bend energy 3.41355
   electrostatic energy -11.8161
   non-bond energy 8.76498
   out-of-plane energy 4.96687e-05
   solvation energy -6.61612
   bond stretch-bend energy -0.199076
   torsion energy -25.8902
   Van del Waals energy 20.5811

Three-dimensionalizing operation

converted by CORINA
confirmed by InChI
status Completely same chiraliry