CompChem-Database: details for selected entry

CHEMBL5186445 (2528297)

FormulaC56H85NO17
MW1044.28
InChIKeyQQDDWBKVJDCHGH-DWJIEDQXNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms159
Number_Heavy_Atoms74
Number_Rings10
Number_Bonds168
Rotat_Bonds18
Unbranched_Chain2
Chiral_Centers25
ONatoms18
HB_Donor9
HB_Acceptor9
OpenEye_HB_Donors9
OpenEye_HB_Acceptors15
Lipinski_HB_Donors9
Lipinski_HB_Acceptors18
Lipinski_Violations4
XLogP30
XLogP5.16
logP4.0156
PSA264.78
MR269.865
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-745.38724
PM7_Total_Energy_ev-13232.75599
PM7_Electronic_Energy_ev-197810.84376
PM7_Dipole_Debye5.92534
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.274
PM7_LUMO_Energy_ev0.212
PM7_COSMO_Area_square_ang891.28
PM7_COSMO_Volue_cubic_ang1265.81
PM7_Electron_Affinity_ev-0.212
PM7_Ionization_Energy_ev8.274
PM7_Energy_Gap_ev8.486
PM7_Global_Hardness_ev4.243
PM7_Global_Softness_ev0.23568230025925052
PM7_Chemical_Potential_ev-4.031
PM7_Electronigativity_ev4.031
PM7_Back_Donation_Energy_ev-1.06075
PM7_Electrophilicity_ev1.914796252651426
OPENEYE_Name(1~{S},2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{R},14~{b}~{S})-~{N}-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-[(2~{R},3~{R},4~{S},5~{S},6~{R})-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy]tetrahydropyran-2-yl]oxy-1,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-2,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydro-1~{H}-picene-4~{a}-carboxamide
SMILESc1cc2c(cc1NC(=O)C34CCC(C(C3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4)C)C)(C)C)OC8C(C(C(C(O8)CO)OC9C(C(C(C(O9)C)O)O)O)O)OC1C(C(C(C(O1)C)O)O)O)C)C)C)OCCO2
Canonical_SMILESOC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3[C@@H](C)[C@H](C)CC2)C(=O)Nc2ccc3c(c2)OCCO3)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
InChI1/C56H85NO17/c1-26-14-19-56(51(66)57-30-10-12-32-33(24-30)68-23-22-67-32)21-20-54(8)31(38(56)27(26)2)11-13-36-53(7)17-16-37(52(5,6)35(53)15-18-55(36,54)9)72-50-47(74-49-44(64)42(62)40(60)29(4)70-49)45(65)46(34(25-58)71-50)73-48-43(63)41(61)39(59)28(3)69-48/h10-12,24,26-29,34-50,58-65H,13-23,25H2,1-9H3,(H,57,66)/f/h57H
InChI_3D1S/C56H85NO17/c1-26-14-19-56(51(66)57-30-10-12-32-33(24-30)68-23-22-67-32)21-20-54(8)31(38(56)27(26)2)11-13-36-53(7)17-16-37(52(5,6)35(53)15-18-55(36,54)9)72-50-47(74-49-44(64)42(62)40(60)29(4)70-49)45(65)46(34(25-58)71-50)73-48-43(63)41(61)39(59)28(3)69-48/h10-12,24,26-29,34-50,58-65H,13-23,25H2,1-9H3,(H,57,66)/t26-,27+,28+,29+,34-,35+,36-,37+,38+,39+,40+,41-,42-,43-,44-,45+,46-,47-,48+,49+,50+,53+,54-,55-,56+/m1/s1
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DuplicatesCHEMBL5186445
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186445.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186445.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186445.sdf