3DMET: B01305

Universal description

 
Entry B01305
Name γ-L-glutamyl-L-cysteine; L-γ-glutamylcysteine; 5-L-glutamyl-L-cysteine; γ-glutamylcysteine
Formula C8H14N2O5S
Weight 250.267
Canonical SMILES N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O
InChI 1/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/t4-,5-/m0/s1
KEGG C00669
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 250.275
LogP(o/w) -3.66473
SlogP -1.3223
LogS -0.5183
SMR 5.82657
TPSA (A2) 168.52
Number of rings 0
Number of atoms 30
   Chiral atoms 2
   H-bond acceptor 6
   H-bond donor 6
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 16
Number of bonds 29
   Single bonds 26
   Rotatable single bonds 7
   Double bonds 3
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 214.375
ASA (A2) 456.051
VSA (A2) 262.554
Density 1.16746
Diameter 9
Dipole (debye) 0.771276
Globularity 0.0814341
Potential energy (kcal/mol) 19.4611
   angle bend energy 9.00966
   electrostatic energy -8.91822
   non-bond energy 5.64793
   out-of-plane energy 0.0488866
   solvation energy -11.5656
   bond stretch-bend energy 0.560754
   torsion energy 2.0949
   Van del Waals energy 14.5662