CompChem-Database: details for selected entry

ChEBI189704 (103862)

FormulaC48H78O17
MW927.13
InChIKeyVJEMOEYSQDKAQF-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms143
Number_Heavy_Atoms65
Number_Rings9
Number_Bonds151
Rotat_Bonds18
Unbranched_Chain2
Chiral_Centers25
ONatoms17
HB_Donor10
HB_Acceptor10
OpenEye_HB_Donors10
OpenEye_HB_Acceptors17
Lipinski_HB_Donors10
Lipinski_HB_Acceptors17
Lipinski_Violations3
XLogP30
XLogP2.85
logP0.6287
PSA266.91
MR231.041
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-758.53194
PM7_Total_Energy_ev-11968.97062
PM7_Electronic_Energy_ev-166351.41485
PM7_Dipole_Debye5.78394
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.222
PM7_LUMO_Energy_ev0.585
PM7_COSMO_Area_square_ang790.92
PM7_COSMO_Volue_cubic_ang1113.19
PM7_Electron_Affinity_ev-0.585
PM7_Ionization_Energy_ev9.222
PM7_Energy_Gap_ev9.807
PM7_Global_Hardness_ev4.9035
PM7_Global_Softness_ev0.20393596410727033
PM7_Chemical_Potential_ev-4.3185
PM7_Electronigativity_ev4.3185
PM7_Back_Donation_Energy_ev-1.225875
PM7_Electrophilicity_ev1.9016459926583054
OPENEYE_Name(2~{S},3~{R},4~{R},5~{R},6~{S})-2-[(2~{R},3~{S},4~{R},5~{R},6~{R})-4,5-dihydroxy-6-[[(1~{S},2~{S},4~{S},5~{R},8~{R},10~{S},13~{S},14~{R},17~{S},18~{R})-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracos-15-en-10-yl]oxy]-2-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol
SMILESC1=CC23C4CC(CCC4(CO2)C(CC3(C5(C1C6(CCC(C(C6CC5)(C)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)O)O)C)C)C)O)(C)C
Canonical_SMILESOC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4C=C[C@]45[C@@]3(C)C[C@@H]([C@@]3([C@H]5CC(C)(C)CC3)CO4)O)C)C)[C@@H]([C@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI1/C48H78O17/c1-22-30(51)32(53)36(57)40(61-22)65-38-24(20-59-39-35(56)33(54)31(52)23(19-49)62-39)63-41(37(58)34(38)55)64-29-11-12-44(6)25(43(29,4)5)9-13-45(7)26(44)10-14-48-27-17-42(2,3)15-16-47(27,21-60-48)28(50)18-46(45,48)8/h10,14,22-41,49-58H,9,11-13,15-21H2,1-8H3
InChI_3D1S/C48H78O17/c1-22-30(51)32(53)36(57)40(61-22)65-38-24(20-59-39-35(56)33(54)31(52)23(19-49)62-39)63-41(37(58)34(38)55)64-29-11-12-44(6)25(43(29,4)5)9-13-45(7)26(44)10-14-48-27-17-42(2,3)15-16-47(27,21-60-48)28(50)18-46(45,48)8/h10,14,22-41,49-58H,9,11-13,15-21H2,1-8H3/t22-,23+,24+,25-,26+,27+,28-,29-,30-,31+,32+,33-,34+,35+,36+,37+,38+,39+,40-,41-,44-,45+,46-,47+,48-/m0/s1
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DuplicatesChEBI189704
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189704.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189704.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189704.sdf