CompChem-Database: details for selected entry

ChEBI191593 (105377)

FormulaC45H74O18
MW903.07
InChIKeyZRLYJZWJVVMIHO-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms137
Number_Heavy_Atoms63
Number_Rings9
Number_Bonds145
Rotat_Bonds18
Unbranched_Chain2
Chiral_Centers28
ONatoms18
HB_Donor10
HB_Acceptor10
OpenEye_HB_Donors10
OpenEye_HB_Acceptors18
Lipinski_HB_Donors10
Lipinski_HB_Acceptors18
Lipinski_Violations3
XLogP30
XLogP1.62
logP-0.7352
PSA276.14
MR219.219
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-831.98776
PM7_Total_Energy_ev-11843.19552
PM7_Electronic_Energy_ev-156549.16716
PM7_Dipole_Debye0.5698
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.769
PM7_LUMO_Energy_ev0.359
PM7_COSMO_Area_square_ang790.1
PM7_COSMO_Volue_cubic_ang1080.31
PM7_Electron_Affinity_ev-0.359
PM7_Ionization_Energy_ev9.769
PM7_Energy_Gap_ev10.128
PM7_Global_Hardness_ev5.064
PM7_Global_Softness_ev0.19747235387045814
PM7_Chemical_Potential_ev-4.705
PM7_Electronigativity_ev4.705
PM7_Back_Donation_Energy_ev-1.266
PM7_Electrophilicity_ev2.185725217219589
OPENEYE_Name(2~{S},3~{R},4~{R},5~{R},6~{S})-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-4-hydroxy-2-(hydroxymethyl)-6-[(1~{R},2~{S},4~{S},5'~{S},6~{R},7~{S},8~{R},9~{S},12~{S},13~{S},15~{R},16~{R},18~{S})-15-hydroxy-5',7,9,13-tetramethyl-spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-tetrahydropyran]-16-yl]oxy-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol
SMILESC1CC2C(CCC3(C2CC4C3C(C5(O4)CCC(CO5)C)C)C)C6(C1CC(C(C6)O)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C
Canonical_SMILESOC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H]([C@]2(O3)CC[C@@H](CO2)C)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI1/C45H74O18/c1-18-8-11-45(56-17-18)19(2)30-27(63-45)13-24-22-7-6-21-12-26(25(48)14-44(21,5)23(22)9-10-43(24,30)4)58-42-39(62-41-36(54)34(52)32(50)28(15-46)59-41)37(55)38(29(16-47)60-42)61-40-35(53)33(51)31(49)20(3)57-40/h18-42,46-55H,6-17H2,1-5H3
InChI_3D1S/C45H74O18/c1-18-8-11-45(56-17-18)19(2)30-27(63-45)13-24-22-7-6-21-12-26(25(48)14-44(21,5)23(22)9-10-43(24,30)4)58-42-39(62-41-36(54)34(52)32(50)28(15-46)59-41)37(55)38(29(16-47)60-42)61-40-35(53)33(51)31(49)20(3)57-40/h18-42,46-55H,6-17H2,1-5H3/t18-,19-,20-,21-,22+,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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DuplicatesChEBI191593
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191593.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191593.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191593.sdf