3DMET: B00379

Universal description

 
Entry B00379
Name Acetylcholine; O-Acetylcholine
Formula C7H16NO2
Weight 146.118
Canonical SMILES CC(=O)OCC[N+](C)(C)C
InChI 1/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
CASRN® 51-84-3
COMPOUND C01996
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 1
Weight 146.21
LogP(o/w) -0.259
SlogP 0.2557
LogS 0.22642
SMR 3.95324
TPSA (A2) 26.3
Number of rings 0
Number of atoms 26
   Chiral atoms 0
   H-bond acceptor 1
   H-bond donor 0
   Acidic atoms 0
   Basic atoms 1
   Aromatic atoms 0
    Heavy atoms 10
Number of bonds 25
   Single bonds 24
   Rotatable single bonds 3
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 163.125
ASA (A2) 372.322
VSA (A2) 199.556
Density 0.896307
Diameter 6
Dipole (debye) 0
Globularity 0.131027
Potential energy (kcal/mol) 32.1062
   angle bend energy 12.9604
   electrostatic energy 1.90229
   non-bond energy 18.3192
   out-of-plane energy 0
   solvation energy -64.5395
   bond stretch-bend energy 0.645593
   torsion energy -1.51609
   Van del Waals energy 16.4169

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry