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](Cc1c[nH]c2ccccc12)C(=O)O
InChI 1/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
CASRN® 73-22-3
COMPOUND C00078
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by jV)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 204.229
LogP(o/w) -1.15673
SlogP 1.12227
LogS -1.39701
SMR 5.76139
TPSA (A2) 79.11
Number of rings 2
Number of atoms 27
   Chiral atoms 1
   H-bond acceptor 3
   H-bond donor 4
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 9
    Heavy atoms 15
Number of bonds 28
   Single bonds 17
   Rotatable single bonds 3
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 10
Volume (A3) 197.25
ASA (A2) 406.965
VSA (A2) 226.456
Density 1.03538
Diameter 8
Dipole (debye) 0.958493
Globularity 0.0761688
Potential energy (kcal/mol) 45.6993
   angle bend energy 5.94671
   electrostatic energy 9.82451
   non-bond energy 28.9827
   out-of-plane energy 0.00246069
   solvation energy -22.352
   bond stretch-bend energy -0.584426
   torsion energy 0.129742
   Van del Waals energy 19.1581

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry