CompChem-Database: details for selected entry

ChEBI191590_s0 (105374)

FormulaC45H72O17
MW885.05
InChIKeyCLTHDRYPLHEQEI-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms134
Number_Heavy_Atoms62
Number_Rings9
Number_Bonds142
Rotat_Bonds17
Unbranched_Chain2
Chiral_Centers26
ONatoms17
HB_Donor9
HB_Acceptor9
OpenEye_HB_Donors9
OpenEye_HB_Acceptors17
Lipinski_HB_Donors9
Lipinski_HB_Acceptors17
Lipinski_Violations3
XLogP30
XLogP1.46
logP0.2141
PSA255.91
MR217.583
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-762.97047
PM7_Total_Energy_ev-11520.08892
PM7_Electronic_Energy_ev-159144.27309
PM7_Dipole_Debye3.02887
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.261
PM7_LUMO_Energy_ev0.796
PM7_COSMO_Area_square_ang741.42
PM7_COSMO_Volue_cubic_ang1068.22
PM7_Electron_Affinity_ev-0.796
PM7_Ionization_Energy_ev9.261
PM7_Energy_Gap_ev10.057
PM7_Global_Hardness_ev5.0285
PM7_Global_Softness_ev0.19886646117132345
PM7_Chemical_Potential_ev-4.2325
PM7_Electronigativity_ev4.2325
PM7_Back_Donation_Energy_ev-1.257125
PM7_Electrophilicity_ev1.7812524858307646
OPENEYE_Name(2~{R},3~{S},4~{S},5~{R},6~{S})-2-[(2~{S},3~{S},4~{S},5~{R},6~{S})-4,5-dihydroxy-6-methyl-2-[[(2~{S},3~{R},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[(1~{R},2~{R},4~{S},5'~{S},6~{S},7~{R},8~{R},9~{S},12~{R},13~{S},16~{R})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-tetrahydropyran]-16-yl]oxy-tetrahydropyran-2-yl]methoxy]tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILESC1=C2CC(CCC2(C3CCC4(C(C3C1)CC5C4C(C6(O5)CCC(CO6)C)C)C)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)C)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O
Canonical_SMILESOC[C@@H]1O[C@H](O[C@@H]2[C@@H](OC[C@@H]3O[C@H](O[C@@H]4CC[C@@]5(C(=CC[C@H]6[C@H]5CC[C@]5([C@@H]6C[C@H]6[C@@H]5[C@@H](C)[C@@]5(O6)CC[C@@H](CO5)C)C)C4)C)[C@H]([C@H]([C@H]3O)O)O)O[C@H]([C@@H]([C@@H]2O)O)C)[C@H]([C@H]([C@H]1O)O)O
InChI1/C45H72O17/c1-19-8-13-45(56-17-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)58-40-37(53)35(51)33(49)29(60-40)18-55-42-39(36(52)31(47)21(3)57-42)61-41-38(54)34(50)32(48)28(16-46)59-41/h6,19-21,23-42,46-54H,7-18H2,1-5H3
InChI_3D1S/C45H72O17/c1-19-8-13-45(56-17-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)58-40-37(53)35(51)33(49)29(60-40)18-55-42-39(36(52)31(47)21(3)57-42)61-41-38(54)34(50)32(48)28(16-46)59-41/h6,19-21,23-42,46-54H,7-18H2,1-5H3/t19-,20+,21-,23+,24-,25+,26+,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41+,42-,43+,44-,45-/m0/s1
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DuplicatesChEBI191590_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191590_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191590_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191590_s0.sdf