3DMET: B04623

Universal description

 
Entry B04623
Name rhodomycin D
Formula C28H31NO11
Weight 557.549
Canonical SMILES CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c3c(O)c4C(=O)c5c(O)cccc5C(=O)c4c(O)c3[C@H]1C(=O)OC
InChI 1/C28H31NO11/c1-4-28(37)9-14(40-15-8-12(29)22(31)10(2)39-15)17-18(21(28)27(36)38-3)26(35)19-20(25(17)34)24(33)16-11(23(19)32)6-5-7-13(16)30/h5-7,10,12,14-15,21-22,30-31,34-35,37H,4,8-9,29H2,1-3H3/t10-,12-,14-,15-,21-,22+,28+/m0/s1
KEGG C12426
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 557.552
LogP(o/w) 1.963
SlogP 1.3565
LogS -4.10017
SMR 13.6229
TPSA (A2) 206.07
Number of rings 5
Number of atoms 71
   Chiral atoms 7
   H-bond acceptor 11
   H-bond donor 6
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 12
    Heavy atoms 40
Number of bonds 75
   Single bonds 60
   Rotatable single bonds 4
   Double bonds 3
   Triple bonds 0
   Aromatic bonds 12
Volume (A3) 483.25
ASA (A2) 744.299
VSA (A2) 516.197
Density 1.15375
Diameter 14
Dipole (debye) 0.936698
Globularity 0.093488
Potential energy (kcal/mol) 99.5924
   angle bend energy 22.769
   electrostatic energy -38.898
   non-bond energy 55.8086
   out-of-plane energy 0.0320079
   solvation energy -13.4785
   bond stretch-bend energy 2.83287
   torsion energy 8.76351
   Van del Waals energy 94.7066