3DMET: B04646

Universal description

 
Entry B04646
Name Novclobiocin 105
Formula C28H30ClNO10
Weight 575.156
Canonical SMILES O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)[OH-]
InChI 1/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-10,12H/q-1/t1-,2-,3+,4-,6+/m0/s1
COMPOUND C12472
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge -1
Weight 193.131
LogP(o/w) -2.612
SlogP -4.4638
LogS 0.79112
SMR 3.39072
TPSA (A2) 130.28
Number of rings 1
Number of atoms 22
   Chiral atoms 5
   H-bond acceptor 5
   H-bond donor 4
   Acidic atoms 2
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 13
Number of bonds 22
   Single bonds 21
   Rotatable single bonds 1
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 150.5
ASA (A2) 348.879
VSA (A2) 190.169
Density 1.28996
Diameter 6
Dipole (debye) 0
Globularity 0.119643
Potential energy (kcal/mol) 50.6435
   angle bend energy 13.287
   electrostatic energy 4.18859
   non-bond energy 14.2855
   out-of-plane energy 6.51331e-05
   solvation energy -138.605
   bond stretch-bend energy -0.472993
   torsion energy 14.0625
   Van del Waals energy 10.0969

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry