CompChem-Database: details for selected entry

CHEMBL5196272 (2539037)

FormulaC47H82O20
MW967.15
InChIKeyQWSDUVVRXWOJCG-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms149
Number_Heavy_Atoms67
Number_Rings6
Number_Bonds154
Rotat_Bonds30
Unbranched_Chain3
Chiral_Centers25
ONatoms20
HB_Donor14
HB_Acceptor14
OpenEye_HB_Donors14
OpenEye_HB_Acceptors20
Lipinski_HB_Donors14
Lipinski_HB_Acceptors20
Lipinski_Violations3
XLogP30
XLogP-0.25
logP-1.9411
PSA338.6
MR236.956
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-924.83308
PM7_Total_Energy_ev-12787.0366
PM7_Electronic_Energy_ev-175306.8917
PM7_Dipole_Debye5.80373
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.268
PM7_LUMO_Energy_ev0.645
PM7_COSMO_Area_square_ang856.7
PM7_COSMO_Volue_cubic_ang1184.58
PM7_Electron_Affinity_ev-0.645
PM7_Ionization_Energy_ev9.268
PM7_Energy_Gap_ev9.913
PM7_Global_Hardness_ev4.9565
PM7_Global_Softness_ev0.20175527085645112
PM7_Chemical_Potential_ev-4.3115
PM7_Electronigativity_ev4.3115
PM7_Back_Donation_Energy_ev-1.239125
PM7_Electrophilicity_ev1.8752176182790274
OPENEYE_Name(~{E},2~{S},3~{R},4~{S},10~{R})-10-[(2~{R},3~{S},3~{a}~{R},5~{a}~{R},7~{S},9~{a}~{R},9~{b}~{R})-7-[(2~{R},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-3-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6-[[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-2-hydroxy-3~{a},6,6,9~{a}-tetramethyl-1,2,3,4,5,5~{a},7,8,9,9~{b}-decahydrocyclopenta[a]naphthalen-3-yl]-2,6-dimethyl-undec-6-ene-1,2,3,4,10-pentol
SMILESC(=C(C)CC(C(C(C)(CO)O)O)O)CCC(C1C(CC2C1(CCC3C2(CCC(C3(C)C)OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)OC6C(C(C(C(O6)C)O)O)O)C)C)O)(C)O
Canonical_SMILESOC[C@@]([C@@H]([C@H](C/C(=C/CC[C@]([C@@H]1[C@H](O)C[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)(O)C)/C)O)O)(O)C
InChI1/C47H82O20/c1-21(16-24(50)39(59)47(8,61)20-48)10-9-13-46(7,60)38-23(49)17-28-44(5)15-12-29(43(3,4)27(44)11-14-45(28,38)6)66-42-37(67-41-36(58)33(55)30(52)22(2)64-41)34(56)32(54)26(65-42)19-63-40-35(57)31(53)25(51)18-62-40/h10,22-42,48-61H,9,11-20H2,1-8H3
InChI_3D1S/C47H82O20/c1-21(16-24(50)39(59)47(8,61)20-48)10-9-13-46(7,60)38-23(49)17-28-44(5)15-12-29(43(3,4)27(44)11-14-45(28,38)6)66-42-37(67-41-36(58)33(55)30(52)22(2)64-41)34(56)32(54)26(65-42)19-63-40-35(57)31(53)25(51)18-62-40/h10,22-42,48-61H,9,11-20H2,1-8H3/b21-10+/t22-,23+,24-,25+,26+,27-,28+,29-,30-,31-,32+,33+,34-,35+,36+,37+,38+,39+,40-,41-,42-,44-,45+,46+,47-/m0/s1
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DuplicatesCHEMBL5196272
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196272.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196272.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196272.sdf