3DMET: B04963

Universal description

 
Entry B04963
Name 3-hydroxy-N6,N6,N6-trimethyl-L-lysine
Formula C9H21N2O3
Weight 205.275
Canonical SMILES C[N+](C)(C)CCC[C@@H](O)[C@H](N)C(=O)O
InChI 1/C9H20N2O3/c1-11(2,3)6-4-5-7(12)8(10)9(13)14/h7-8,12H,4-6,10H2,1-3H3/p+1/t7-,8+/m1/s1
KEGG C01259
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 1
Weight 205.278
LogP(o/w) -3.53173
SlogP -0.7544
LogS 0.75375
SMR 5.37514
TPSA (A2) 83.55
Number of rings 0
Number of atoms 35
   Chiral atoms 2
   H-bond acceptor 4
   H-bond donor 4
   Acidic atoms 0
   Basic atoms 1
   Aromatic atoms 0
    Heavy atoms 14
Number of bonds 34
   Single bonds 33
   Rotatable single bonds 6
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 213.375
ASA (A2) 438.393
VSA (A2) 258.086
Density 0.962053
Diameter 8
Dipole (debye) 3.28947
Globularity 0.0870144
Potential energy (kcal/mol) 38.567
   angle bend energy 6.10401
   electrostatic energy 6.37176
   non-bond energy 29.8124
   out-of-plane energy 0.00910549
   solvation energy -75.6464
   bond stretch-bend energy 1.0396
   torsion energy -2.90424
   Van del Waals energy 23.4407