CompChem-Database: details for selected entry

ChEBI182584_s0 (97632)

FormulaC54H86O17
MW1007.26
InChIKeyKQRYTIJIWAGUQB-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms157
Number_Heavy_Atoms71
Number_Rings8
Number_Bonds164
Rotat_Bonds18
Unbranched_Chain2
Chiral_Centers24
ONatoms17
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors2
OpenEye_HB_Acceptors16
Lipinski_HB_Donors2
Lipinski_HB_Acceptors17
Lipinski_Violations3
XLogP30
XLogP5.85
logP6.2585
PSA194.59
MR260.179
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-744.81305
PM7_Total_Energy_ev-12813.69511
PM7_Electronic_Energy_ev-169997.93191
PM7_Dipole_Debye6.53724
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.084
PM7_LUMO_Energy_ev0.24
PM7_COSMO_Area_square_ang934.5
PM7_COSMO_Volue_cubic_ang1238.07
PM7_Electron_Affinity_ev-0.24
PM7_Ionization_Energy_ev9.084
PM7_Energy_Gap_ev9.324
PM7_Global_Hardness_ev4.662
PM7_Global_Softness_ev0.2145002145002145
PM7_Chemical_Potential_ev-4.422
PM7_Electronigativity_ev4.422
PM7_Back_Donation_Energy_ev-1.1655
PM7_Electrophilicity_ev2.097177606177606
OPENEYE_Name[(3~{S},8~{R},9~{S},10~{R},12~{R},13~{R},14~{S},17~{S})-17-acetyl-14-hydroxy-3-[(2~{S},4~{R},5~{S},6~{S})-5-[(2~{R},4~{R},5~{S},6~{S})-5-[(2~{R},4~{R},5~{S},6~{S})-5-[(2~{R},4~{R},5~{S},6~{S})-5-hydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-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)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)O)OC)OC)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]1C[C@@H](OC)[C@H]([C@@H](O1)C)O[C@@H]1C[C@@H](OC)[C@H]([C@@H](O1)C)O)C
InChI1/C54H86O17/c1-14-27(2)51(57)68-42-22-37-36(54(58)20-18-35(28(3)55)53(42,54)9)16-15-33-21-34(17-19-52(33,37)8)67-43-24-39(60-11)48(30(5)64-43)70-45-26-41(62-13)50(32(7)66-45)71-46-25-40(61-12)49(31(6)65-46)69-44-23-38(59-10)47(56)29(4)63-44/h14-15,29-32,34-50,56,58H,16-26H2,1-13H3
InChI_3D1S/C54H86O17/c1-14-27(2)51(57)68-42-22-37-36(54(58)20-18-35(28(3)55)53(42,54)9)16-15-33-21-34(17-19-52(33,37)8)67-43-24-39(60-11)48(30(5)64-43)70-45-26-41(62-13)50(32(7)66-45)71-46-25-40(61-12)49(31(6)65-46)69-44-23-38(59-10)47(56)29(4)63-44/h14-15,29-32,34-50,56,58H,16-26H2,1-13H3/b27-14+/t29-,30-,31-,32-,34-,35+,36+,37-,38+,39+,40+,41+,42+,43+,44+,45+,46+,47-,48-,49-,50-,52-,53+,54-/m0/s1
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DuplicatesChEBI182584_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182584_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182584_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182584_s0.sdf