CompChem-Database: details for selected entry

DB06569 (5921)

FormulaC47H74O15
MW879.09
InChIKeyCBMQKMMZBOSHHP-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms136
Number_Heavy_Atoms62
Number_Rings7
Number_Bonds142
Rotat_Bonds16
Unbranched_Chain2
Chiral_Centers21
ONatoms15
HB_Donor3
HB_Acceptor5
OpenEye_HB_Donors3
OpenEye_HB_Acceptors14
Lipinski_HB_Donors3
Lipinski_HB_Acceptors15
Lipinski_Violations2
XLogP30
XLogP4.3
logP4.6942
PSA187.13
MR226.55
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-659.47442
PM7_Total_Energy_ev-11201.74847
PM7_Electronic_Energy_ev-140400.68447
PM7_Dipole_Debye4.4047
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.175
PM7_LUMO_Energy_ev-0.043
PM7_COSMO_Area_square_ang827.66
PM7_COSMO_Volue_cubic_ang1082.2
PM7_Electron_Affinity_ev0.043
PM7_Ionization_Energy_ev9.175
PM7_Energy_Gap_ev9.132
PM7_Global_Hardness_ev4.566
PM7_Global_Softness_ev0.21901007446342532
PM7_Chemical_Potential_ev-4.609
PM7_Electronigativity_ev4.609
PM7_Back_Donation_Energy_ev-1.1415
PM7_Electrophilicity_ev2.3262024748138415
OPENEYE_Name[(3~{S},8~{R},9~{S},10~{R},12~{R},13~{S},14~{S},17~{S})-17-acetyl-3-[(2~{R},4~{S},5~{R},6~{R})-5-[(2~{S},4~{S},5~{R},6~{R})-5-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (~{E})-2-methylbut-2-enoate
SMILESC1=C2CC(CCC2(C3CC(C4(C(CCC4(C3C1)O)C(=O)C)C)OC(=O)C(=CC)C)C)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7C(C(C(C(O7)C)O)OC)O)OC)OC
Canonical_SMILESCO[C@H]1C[C@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3C[C@@H](OC(=O)/C(=C/C)/C)[C@]3([C@]4(O)CC[C@@H]3C(=O)C)C)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)OC)O)C
InChI1/C47H74O15/c1-12-23(2)43(51)60-35-20-32-31(47(52)18-16-30(24(3)48)46(35,47)8)14-13-28-19-29(15-17-45(28,32)7)59-36-21-33(53-9)40(26(5)56-36)61-37-22-34(54-10)41(27(6)57-37)62-44-39(50)42(55-11)38(49)25(4)58-44/h12-13,25-27,29-42,44,49-50,52H,14-22H2,1-11H3
InChI_3D1S/C47H74O15/c1-12-23(2)43(51)60-35-20-32-31(47(52)18-16-30(24(3)48)46(35,47)8)14-13-28-19-29(15-17-45(28,32)7)59-36-21-33(53-9)40(26(5)56-36)61-37-22-34(54-10)41(27(6)57-37)62-44-39(50)42(55-11)38(49)25(4)58-44/h12-13,25-27,29-42,44,49-50,52H,14-22H2,1-11H3/b23-12+/t25-,26-,27-,29+,30-,31-,32+,33+,34+,35-,36+,37+,38-,39-,40-,41-,42+,44+,45+,46+,47+/m1/s1
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DuplicatesDB06569
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06569.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06569.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06569.sdf