3DMET: B01150

Universal description

 
Entry B01150
Name L-Tryptophan; Tryptophan; (S)-alpha-Amino-beta-(3-indolyl)-propionic acid
Formula C11H12N2O2
Weight 204.09
Canonical SMILES *N(*)[C@H]([C@@H](O)[O-])C(*)(*)c1c[nH]c2ccccc12
InChI 1/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H
CASRN® 73-22-3
COMPOUND C00078
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge -1
Weight 203.221
LogP(o/w) 1.363
SlogP -0.21243
LogS -1.18957
SMR 5.49851
TPSA (A2) 81.94
Number of rings 2
Number of atoms 26
   Chiral atoms 1
   H-bond acceptor 1
   H-bond donor 2
   Acidic atoms 2
   Basic atoms 0
   Aromatic atoms 9
    Heavy atoms 15
Number of bonds 27
   Single bonds 16
   Rotatable single bonds 3
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 10
Volume (A3) 197.25
ASA (A2) 406.965
VSA (A2) 226.416
Density 1.01496
Diameter 8
Dipole (debye) 0
Globularity 0.0762008
Potential energy (kcal/mol) 49.5161
   angle bend energy 11.8524
   electrostatic energy -15.872
   non-bond energy -0.0891471
   out-of-plane energy 0.00232853
   solvation energy -123.812
   bond stretch-bend energy -1.52078
   torsion energy 1.25672
   Van del Waals energy 15.7829

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry