CompChem-Database: details for selected entry

ChEBI191540_s0 (105331)

FormulaC53H88O7
MW837.27
InChIKeyUOFFWDCBMQQKOS-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms148
Number_Heavy_Atoms60
Number_Rings5
Number_Bonds152
Rotat_Bonds27
Unbranched_Chain17
Chiral_Centers13
ONatoms7
HB_Donor3
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors3
Lipinski_HB_Acceptors7
Lipinski_Violations2
XLogP30
XLogP12.08
logP12.1335
PSA105.45
MR250.839
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-409.72981
PM7_Total_Energy_ev-9767.44562
PM7_Electronic_Energy_ev-148128.39835
PM7_Dipole_Debye2.92065
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.212
PM7_LUMO_Energy_ev0.923
PM7_COSMO_Area_square_ang733.77
PM7_COSMO_Volue_cubic_ang1197.61
PM7_Electron_Affinity_ev-0.923
PM7_Ionization_Energy_ev9.212
PM7_Energy_Gap_ev10.135
PM7_Global_Hardness_ev5.0675
PM7_Global_Softness_ev0.1973359644795264
PM7_Chemical_Potential_ev-4.1445
PM7_Electronigativity_ev4.1445
PM7_Back_Donation_Energy_ev-1.266875
PM7_Electrophilicity_ev1.6948081154415393
OPENEYE_Name[(2~{S},3~{R},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[[(3~{R},8~{R},9~{S},10~{S},13~{R},14~{R},17~{R})-17-[(~{E},1~{R})-4-isopropyl-1-methyl-hex-4-enyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl]oxy]tetrahydropyran-2-yl]methyl (9~{E},12~{E})-octadeca-9,12-dienoate
SMILESC1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C)CCC(=CC)C(C)C)C)C)OC5C(C(C(C(O5)COC(=O)CCCCCCCC=CCC=CCCCCC)O)O)O
Canonical_SMILESCCCCC/C=C/C/C=C/CCCCCCCC(=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(=CC)/C(C)C)C)C)C2)C)[C@H]([C@H]([C@H]1O)O)O
InChI1/C53H88O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-47(54)58-36-46-48(55)49(56)50(57)51(60-46)59-41-31-33-52(6)40(35-41)27-28-42-44-30-29-43(53(44,7)34-32-45(42)52)38(5)25-26-39(9-2)37(3)4/h9,13-14,16-17,27,37-38,41-46,48-51,55-57H,8,10-12,15,18-26,28-36H2,1-7H3
InChI_3D1S/C53H88O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-47(54)58-36-46-48(55)49(56)50(57)51(60-46)59-41-31-33-52(6)40(35-41)27-28-42-44-30-29-43(53(44,7)34-32-45(42)52)38(5)25-26-39(9-2)37(3)4/h9,13-14,16-17,27,37-38,41-46,48-51,55-57H,8,10-12,15,18-26,28-36H2,1-7H3/b14-13+,17-16+,39-9+/t38-,41-,42-,43-,44-,45+,46+,48+,49+,50+,51+,52-,53-/m1/s1
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DuplicatesChEBI191540_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191540_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191540_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191540_s0.sdf