CompChem-Database: details for selected entry

ChEBI192888_s0 (106391)

FormulaC52H88O25
MW1113.25
InChIKeyCKNKYVMVZPUAOQ-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms165
Number_Heavy_Atoms77
Number_Rings9
Number_Bonds173
Rotat_Bonds32
Unbranched_Chain2
Chiral_Centers33
ONatoms25
HB_Donor15
HB_Acceptor15
OpenEye_HB_Donors15
OpenEye_HB_Acceptors25
Lipinski_HB_Donors15
Lipinski_HB_Acceptors25
Lipinski_Violations3
XLogP30
XLogP-1.04
logP-4.3301
PSA395.75
MR260.847
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1111.60771
PM7_Total_Energy_ev-14957.80413
PM7_Electronic_Energy_ev-211102.23278
PM7_Dipole_Debye10.93593
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.602
PM7_LUMO_Energy_ev0.421
PM7_COSMO_Area_square_ang939.29
PM7_COSMO_Volue_cubic_ang1291.86
PM7_Electron_Affinity_ev-0.421
PM7_Ionization_Energy_ev9.602
PM7_Energy_Gap_ev10.023
PM7_Global_Hardness_ev5.0115
PM7_Global_Softness_ev0.199541055572184
PM7_Chemical_Potential_ev-4.5905
PM7_Electronigativity_ev4.5905
PM7_Back_Donation_Energy_ev-1.252875
PM7_Electrophilicity_ev2.1024334281153347
OPENEYE_Name(2~{S},3~{S},4~{S},5~{R},6~{S})-2-[(2~{S})-4-[(1~{S},2~{R},4~{S},6~{R},7~{R},8~{R},9~{S},12~{R},13~{R},15~{R},16~{S},18~{R})-16-[(2~{S},3~{S},4~{R},5~{R},6~{S})-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-15-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-6-yl]-2-methyl-butoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILESC1CC2C(CCC3(C2CC4C3C(C(O4)(CCC(C)COC5C(C(C(C(O5)CO)O)O)O)OC)C)C)C6(C1CC(C(C6)O)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)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@@](O3)(OC)CC[C@@H](CO[C@H]2O[C@@H](CO)[C@@H]([C@@H]([C@@H]2O)O)O)C)C)C)[C@H]([C@H]([C@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)O)O)O)O
InChI1/C52H88O25/c1-20(19-69-46-41(65)37(61)34(58)29(15-53)71-46)8-11-52(68-5)21(2)33-28(77-52)13-25-23-7-6-22-12-27(26(57)14-51(22,4)24(23)9-10-50(25,33)3)70-47-43(67)40(64)44(32(18-56)74-47)75-49-45(39(63)36(60)31(17-55)73-49)76-48-42(66)38(62)35(59)30(16-54)72-48/h20-49,53-67H,6-19H2,1-5H3
InChI_3D1S/C52H88O25/c1-20(19-69-46-41(65)37(61)34(58)29(15-53)71-46)8-11-52(68-5)21(2)33-28(77-52)13-25-23-7-6-22-12-27(26(57)14-51(22,4)24(23)9-10-50(25,33)3)70-47-43(67)40(64)44(32(18-56)74-47)75-49-45(39(63)36(60)31(17-55)73-49)76-48-42(66)38(62)35(59)30(16-54)72-48/h20-49,53-67H,6-19H2,1-5H3/t20-,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-,46-,47-,48+,49+,50-,51+,52+/m0/s1
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DuplicatesChEBI192888_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192888_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192888_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192888_s0.sdf