3DMET: B01246

Universal description

 
Entry B01246
Name N6-(L-1,3-dicarboxypropyl)-L-lysine; saccharopine; L-saccharopine; N-[(S)-5-amino-5-carboxypentyl]-L-glutamic acid
Formula C11H20N2O6
Weight 276.286
Canonical SMILES N[C@@H](CCCCN[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChI 1/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1
KEGG C00449
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 276.289
LogP(o/w) -2.80273
SlogP -0.5238
LogS 0.27464
SMR 6.57585
TPSA (A2) 149.95
Number of rings 0
Number of atoms 39
   Chiral atoms 2
   H-bond acceptor 8
   H-bond donor 8
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 19
Number of bonds 38
   Single bonds 35
   Rotatable single bonds 11
   Double bonds 3
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 253.375
ASA (A2) 525.309
VSA (A2) 308.74
Density 1.09044
Diameter 12
Dipole (debye) 0.691387
Globularity 0.071748
Potential energy (kcal/mol) 10.6094
   angle bend energy 8.35966
   electrostatic energy -13.7727
   non-bond energy 7.37319
   out-of-plane energy 0.0836423
   solvation energy -2.85704
   bond stretch-bend energy 0.985209
   torsion energy -8.77859
   Van del Waals energy 21.1459