CompChem-Database: details for selected entry

ChEBI186296_s0 (100841)

FormulaC50H84O7
MW797.21
InChIKeyIPQQCLZMMCTVPF-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms141
Number_Heavy_Atoms57
Number_Rings5
Number_Bonds145
Rotat_Bonds25
Unbranched_Chain15
Chiral_Centers14
ONatoms7
HB_Donor3
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors3
Lipinski_HB_Acceptors7
Lipinski_Violations2
XLogP30
XLogP11.69
logP11.0431
PSA105.45
MR236.892
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-404.38053
PM7_Total_Energy_ev-9344.7979
PM7_Electronic_Energy_ev-135031.70731
PM7_Dipole_Debye1.99771
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.148
PM7_LUMO_Energy_ev0.957
PM7_COSMO_Area_square_ang713.83
PM7_COSMO_Volue_cubic_ang1124.5
PM7_Electron_Affinity_ev-0.957
PM7_Ionization_Energy_ev9.148
PM7_Energy_Gap_ev10.105
PM7_Global_Hardness_ev5.0525
PM7_Global_Softness_ev0.1979218208807521
PM7_Chemical_Potential_ev-4.0955
PM7_Electronigativity_ev4.0955
PM7_Back_Donation_Energy_ev-1.263125
PM7_Electrophilicity_ev1.659883250865908
OPENEYE_Name[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-[[(3~{S},8~{R},9~{R},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-17-[(1~{R},4~{R})-1,4,5-trimethylhexyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl (7~{Z},10~{Z})-hexadeca-7,10-dienoate
SMILESC1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C)CCC(C)C(C)C)C)C)OC5C(C(C(C(O5)COC(=O)CCCCCC=CCC=CCCCCC)O)O)O
Canonical_SMILESCCCCC/C=CC/C=CCCCCCC(=O)OC[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@H]4[C@H]3CC[C@]3([C@H]4CC[C@@H]3[C@@H](CC[C@H](C(C)C)C)C)C)C2)C)[C@H]([C@H]([C@@H]1O)O)O
InChI1/C50H84O7/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-44(51)55-33-43-45(52)46(53)47(54)48(57-43)56-38-28-30-49(6)37(32-38)24-25-39-41-27-26-40(50(41,7)31-29-42(39)49)36(5)23-22-35(4)34(2)3/h12-13,15-16,24,34-36,38-43,45-48,52-54H,8-11,14,17-23,25-33H2,1-7H3
InChI_3D1S/C50H84O7/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-44(51)55-33-43-45(52)46(53)47(54)48(57-43)56-38-28-30-49(6)37(32-38)24-25-39-41-27-26-40(50(41,7)31-29-42(39)49)36(5)23-22-35(4)34(2)3/h12-13,15-16,24,34-36,38-43,45-48,52-54H,8-11,14,17-23,25-33H2,1-7H3/b13-12-,16-15-/t35-,36-,38+,39-,40-,41+,42-,43+,45-,46+,47+,48-,49+,50-/m1/s1
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DuplicatesChEBI186296_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186296_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186296_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186296_s0.sdf