CompChem-Database: details for selected entry

DB01078 (1260)

FormulaC47H74O19
MW943.09
InChIKeyOBATZBGFDSVCJD-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms140
Number_Heavy_Atoms66
Number_Rings9
Number_Bonds148
Rotat_Bonds19
Unbranched_Chain2
Chiral_Centers26
ONatoms19
HB_Donor9
HB_Acceptor10
OpenEye_HB_Donors9
OpenEye_HB_Acceptors18
Lipinski_HB_Donors9
Lipinski_HB_Acceptors19
Lipinski_Violations3
XLogP30
XLogP1.15
logP0.0423
PSA282.21
MR228.482
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-842.19161
PM7_Total_Energy_ev-12383.5923
PM7_Electronic_Energy_ev-152437.70525
PM7_Dipole_Debye16.37029
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.701
PM7_LUMO_Energy_ev0.005
PM7_COSMO_Area_square_ang840.97
PM7_COSMO_Volue_cubic_ang1099.89
PM7_Electron_Affinity_ev-0.005
PM7_Ionization_Energy_ev9.701
PM7_Energy_Gap_ev9.706
PM7_Global_Hardness_ev4.853
PM7_Global_Softness_ev0.20605810838656502
PM7_Chemical_Potential_ev-4.848
PM7_Electronigativity_ev4.848
PM7_Back_Donation_Energy_ev-1.21325
PM7_Electrophilicity_ev2.421502575726355
OPENEYE_Name3-[(3~{S},5~{R},8~{R},9~{S},10~{S},12~{R},13~{S},14~{S},17~{R})-12,14-dihydroxy-3-[(2~{R},4~{S},5~{S},6~{R})-4-hydroxy-5-[(2~{S},4~{S},5~{S},6~{R})-4-hydroxy-5-[(2~{S},4~{S},5~{S},6~{R})-4-hydroxy-6-methyl-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2~{H}-furan-5-one
SMILESC1=C(COC1=O)C2CCC3(C2(C(CC4C3CCC5C4(CCC(C5)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)O)C)O
Canonical_SMILESOC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3C[C@@H](O)[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI1/C47H74O19/c1-20-41(64-36-16-30(50)42(21(2)60-36)65-37-17-31(51)43(22(3)61-37)66-44-40(56)39(55)38(54)32(18-48)63-44)29(49)15-35(59-20)62-25-8-10-45(4)24(13-25)6-7-27-28(45)14-33(52)46(5)26(9-11-47(27,46)57)23-12-34(53)58-19-23/h12,20-22,24-33,35-44,48-52,54-57H,6-11,13-19H2,1-5H3
InChI_3D1S/C47H74O19/c1-20-41(64-36-16-30(50)42(21(2)60-36)65-37-17-31(51)43(22(3)61-37)66-44-40(56)39(55)38(54)32(18-48)63-44)29(49)15-35(59-20)62-25-8-10-45(4)24(13-25)6-7-27-28(45)14-33(52)46(5)26(9-11-47(27,46)57)23-12-34(53)58-19-23/h12,20-22,24-33,35-44,48-52,54-57H,6-11,13-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27-,28+,29+,30+,31+,32-,33-,35+,36+,37+,38-,39+,40-,41-,42-,43-,44+,45+,46+,47+/m1/s1
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DuplicatesDB01078
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01078.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01078.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01078.sdf