CompChem-Database: details for selected entry

ChEBI187813 (102213)

FormulaC44H68O18
MW885.01
InChIKeyCIJLYOWWFYEYAN-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms130
Number_Heavy_Atoms62
Number_Rings9
Number_Bonds138
Rotat_Bonds17
Unbranched_Chain2
Chiral_Centers25
ONatoms18
HB_Donor9
HB_Acceptor10
OpenEye_HB_Donors9
OpenEye_HB_Acceptors18
Lipinski_HB_Donors9
Lipinski_HB_Acceptors18
Lipinski_Violations3
XLogP30
XLogP0.41
logP-0.9954
PSA272.98
MR212.976
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-774.39422
PM7_Total_Energy_ev-11637.8337
PM7_Electronic_Energy_ev-150179.34616
PM7_Dipole_Debye8.93527
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.685
PM7_LUMO_Energy_ev0.705
PM7_COSMO_Area_square_ang767.96
PM7_COSMO_Volue_cubic_ang1044.06
PM7_Electron_Affinity_ev-0.705
PM7_Ionization_Energy_ev9.685
PM7_Energy_Gap_ev10.39
PM7_Global_Hardness_ev5.195
PM7_Global_Softness_ev0.19249278152069296
PM7_Chemical_Potential_ev-4.49
PM7_Electronigativity_ev4.49
PM7_Back_Donation_Energy_ev-1.29875
PM7_Electrophilicity_ev1.9403368623676611
OPENEYE_Name(1~{R},2~{S},4~{S},6~{R},7~{S},8~{R},9~{S},12~{S},13~{S},16~{S},18~{R})-16-[(2~{R},3~{R},4~{S},5~{R},6~{R})-5-hydroxy-6-(hydroxymethyl)-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-7,9,13-trimethyl-5'-methylene-spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-tetrahydropyran]-10-one
SMILESC1(=C)CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)OC1
Canonical_SMILESOC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC(=O)[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CCC(=C)CO3)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI1/C44H68O18/c1-18-7-10-44(56-16-18)19(2)30-26(62-44)12-24-22-6-5-20-11-21(8-9-42(20,3)23(22)13-29(48)43(24,30)4)57-41-38(61-40-36(54)34(52)32(50)27(14-45)58-40)37(33(51)28(15-46)59-41)60-39-35(53)31(49)25(47)17-55-39/h19-28,30-41,45-47,49-54H,1,5-17H2,2-4H3
InChI_3D1S/C44H68O18/c1-18-7-10-44(56-16-18)19(2)30-26(62-44)12-24-22-6-5-20-11-21(8-9-42(20,3)23(22)13-29(48)43(24,30)4)57-41-38(61-40-36(54)34(52)32(50)27(14-45)58-40)37(33(51)28(15-46)59-41)60-39-35(53)31(49)25(47)17-55-39/h19-28,30-41,45-47,49-54H,1,5-17H2,2-4H3/t19-,20+,21-,22+,23-,24-,25+,26-,27+,28+,30-,31-,32+,33+,34-,35+,36+,37-,38+,39-,40-,41+,42-,43+,44+/m0/s1
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DuplicatesChEBI187813
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187813.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187813.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187813.sdf