3DMET: B04646

Universal description

 
Entry B04646
Name Novclobiocin 105
Formula C28H30ClNO10
Weight 575.156
Canonical SMILES CC(=CCc1cc(ccc1O)C(=O)Nc2c(O)c3ccc(O[C@@H]4OC(C)(C)[C@H](O)[C@@H](O)[C@H]4O)c(Cl)c3oc2=O)C
InChI 1/C28H30ClNO10/c1-12(2)5-6-13-11-14(7-9-16(13)31)25(36)30-19-20(32)15-8-10-17(18(29)23(15)39-26(19)37)38-27-22(34)21(33)24(35)28(3,4)40-27/h5,7-11,21-22,24,27,31-35H,6H2,1-4H3,(H,30,36)/t21-,22+,24+,27+/m0/s1
CASRN® ND
COMPOUND C12472
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by jV)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 575.998
LogP(o/w) 3.237
SlogP 2.72627
LogS -6.91179
SMR 14.2944
TPSA (A2) 175.01
Number of rings 4
Number of atoms 70
   Chiral atoms 4
   H-bond acceptor 9
   H-bond donor 6
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 12
    Heavy atoms 40
Number of bonds 73
   Single bonds 57
   Rotatable single bonds 6
   Double bonds 4
   Triple bonds 0
   Aromatic bonds 12
Volume (A3) 509.875
ASA (A2) 871.315
VSA (A2) 566.208
Density 1.12968
Diameter 20
Dipole (debye) 1.59734
Globularity 0.0282777
Potential energy (kcal/mol) 186.902
   angle bend energy 39.4287
   electrostatic energy 17.7054
   non-bond energy 94.4177
   out-of-plane energy 0.37325
   solvation energy -19.9091
   bond stretch-bend energy 3.26992
   torsion energy 34.8915
   Van del Waals energy 76.7124

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry