3DMET: B01929

Universal description

 
Entry B01929
Name 5-L-Glutamyl-taurine; 5-Glutamyl-taurine
Formula C7H14N2O6S
Weight 254.057
Canonical SMILES CCCCC[C@H](O)/C=C/C1=CCC(=O)[C@@H]1C/C=C\CCCC(=O)[OH-]
InChI 1/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-14,17-18,21,23H,2-3,5-6,8-11,15H2,1H3/q-1/b7-4-,14-12+/t17-,18+/m0/s1
COMPOUND C05844
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge -1
Weight 333.448
LogP(o/w) 3.416
SlogP 2.8657
LogS -4.15245
SMR 9.31008
TPSA (A2) 77.43
Number of rings 1
Number of atoms 53
   Chiral atoms 2
   H-bond acceptor 2
   H-bond donor 1
   Acidic atoms 2
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 24
Number of bonds 53
   Single bonds 48
   Rotatable single bonds 12
   Double bonds 5
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 359.625
ASA (A2) 697.897
VSA (A2) 419.437
Density 0.930013
Diameter 17
Dipole (debye) 0
Globularity 0.0439897
Potential energy (kcal/mol) 1.41478
   angle bend energy 17.5418
   electrostatic energy -33.5803
   non-bond energy -11.2426
   out-of-plane energy 0.00133935
   solvation energy -120.361
   bond stretch-bend energy -1.34953
   torsion energy -17.1291
   Van del Waals energy 22.3377

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry