3DMET: B04963

Universal description

 
Entry B04963
Name 3-Hydroxy-N6,N6,N6-trimethyl-L-lysine
Formula C9H21N2O3
Weight 205.155
Canonical SMILES C[N+](C)(C)CCC[C@@H](O)[C@H]([NH3+])C(=O)[OH-]
InChI 1/C9H21N2O3/c1-11(2,3)6-4-5-7(12)8(10)9(13)14/h7-8,12-13H,4-6,10H2,1-3H3/p+1/t7-,8+/m1/s1
COMPOUND C01259
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 1
Weight 205.278
LogP(o/w) -1.012
SlogP -2.8059
LogS 0.51769
SMR 4.98233
TPSA (A2) 88
Number of rings 0
Number of atoms 35
   Chiral atoms 2
   H-bond acceptor 1
   H-bond donor 1
   Acidic atoms 2
   Basic atoms 2
   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) 213.75
ASA (A2) 437.757
VSA (A2) 257.955
Density 0.960365
Diameter 8
Dipole (debye) 0
Globularity 0.0868951
Potential energy (kcal/mol) -3.66346
   angle bend energy 16.1873
   electrostatic energy -51.4322
   non-bond energy -28.2929
   out-of-plane energy 0.00846652
   solvation energy -162.149
   bond stretch-bend energy -2.33036
   torsion energy -1.97027
   Van del Waals energy 23.1393

Three-dimensionalizing operation

converted by CORINA
confirmed by InChI
status Undefined chiral atoms