3DMET: B01929

Universal description

 
Entry B01929
Name 5-L-Glutamyl-taurine; 5-Glutamyl-taurine
Formula C7H14N2O6S
Weight 254.057
Canonical SMILES N[C@@H](CCC(=O)NCCS(=O)(=O)O)C(=O)O
InChI 1/C7H14N2O6S/c8-5(7(11)12)1-2-6(10)9-3-4-16(13,14)15/h5H,1-4,8H2,(H,9,10)(H,11,12)(H,13,14,15)/t5-/m0/s1
CASRN® ND
COMPOUND C05844
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by jV)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 254.263
LogP(o/w) -4.88273
SlogP -2.3832
LogS 0.44545
SMR 5.38605
TPSA (A2) 146.79
Number of rings 0
Number of atoms 30
   Chiral atoms 1
   H-bond acceptor 7
   H-bond donor 7
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 16
Number of bonds 29
   Single bonds 27
   Rotatable single bonds 7
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 206.375
ASA (A2) 470.374
VSA (A2) 258.258
Density 1.23204
Diameter 10
Dipole (debye) 1.98112
Globularity 0.0330803
Potential energy (kcal/mol) 7.56054
   angle bend energy 7.37645
   electrostatic energy -29.2253
   non-bond energy -17.5923
   out-of-plane energy 0.00864187
   solvation energy -39.3656
   bond stretch-bend energy 1.05093
   torsion energy 0.362334
   Van del Waals energy 11.633

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry