3DMET: B01150

Universal description

 
Entry B01150
Name L-tryptophan; tryptophan; (S)-α-amino-β-(3-indolyl)-propionic acid
Formula C11H12N2O2
Weight 204.227
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
KEGG C00078
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

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) 195.125
ASA (A2) 412.501
VSA (A2) 228.045
Density 1.04666
Diameter 8
Dipole (debye) 0.34816
Globularity 0.0395109
Potential energy (kcal/mol) 33.3595
   angle bend energy 4.97804
   electrostatic energy 6.63658
   non-bond energy 27.4135
   out-of-plane energy 0.0402203
   solvation energy -21.4987
   bond stretch-bend energy -0.409109
   torsion energy -1.78771
   Van del Waals energy 20.777