CompChem-Database: details for selected entry

ChEBI191462_s0 (105266)

FormulaC45H72O18
MW901.05
InChIKeyHCWNBMHHBWNUPV-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms135
Number_Heavy_Atoms63
Number_Rings9
Number_Bonds143
Rotat_Bonds18
Unbranched_Chain2
Chiral_Centers27
ONatoms18
HB_Donor10
HB_Acceptor10
OpenEye_HB_Donors10
OpenEye_HB_Acceptors18
Lipinski_HB_Donors10
Lipinski_HB_Acceptors18
Lipinski_Violations3
XLogP30
XLogP0.67
logP-0.8151
PSA276.14
MR218.745
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-808.11964
PM7_Total_Energy_ev-11815.16685
PM7_Electronic_Energy_ev-157734.63325
PM7_Dipole_Debye5.03518
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.206
PM7_LUMO_Energy_ev0.559
PM7_COSMO_Area_square_ang771.83
PM7_COSMO_Volue_cubic_ang1051.95
PM7_Electron_Affinity_ev-0.559
PM7_Ionization_Energy_ev9.206
PM7_Energy_Gap_ev9.765
PM7_Global_Hardness_ev4.8825
PM7_Global_Softness_ev0.2048131080389145
PM7_Chemical_Potential_ev-4.3235
PM7_Electronigativity_ev4.3235
PM7_Back_Donation_Energy_ev-1.220625
PM7_Electrophilicity_ev1.914250102406554
OPENEYE_Name(2~{R},3~{S},4~{S},5~{R},6~{S})-2-[(2~{S},3~{S},4~{S},5~{S},6~{S})-5-hydroxy-6-(hydroxymethyl)-2-[(1~{R},2~{R},4~{S},5'~{S},6~{S},7~{R},8~{R},9~{S},12~{R},13~{S},15~{R},16~{S})-15-hydroxy-5',7,9,13-tetramethyl-spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-tetrahydropyran]-16-yl]oxy-4-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol
SMILESC1=C2CC(C(CC2(C3CCC4(C(C3C1)CC5C4C(C6(O5)CCC(CO6)C)C)C)C)O)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O
Canonical_SMILESOC[C@@H]1O[C@H](O[C@H]2CC3=CC[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)O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O
InChI1/C45H72O18/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(62-40-36(54)34(52)31(49)20(3)57-40)38(33(51)29(16-47)60-42)61-41-37(55)35(53)32(50)28(15-46)59-41/h6,18-20,22-42,46-55H,7-17H2,1-5H3
InChI_3D1S/C45H72O18/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(62-40-36(54)34(52)31(49)20(3)57-40)38(33(51)29(16-47)60-42)61-41-37(55)35(53)32(50)28(15-46)59-41/h6,18-20,22-42,46-55H,7-17H2,1-5H3/t18-,19+,20-,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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DuplicatesChEBI191462_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191462_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191462_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191462_s0.sdf