CompChem-Database: details for selected entry

ChEBI187867_s0 (102263)

FormulaC42H72O36
MW1153.01
InChIKeyYENCWDAXEAYUDD-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms150
Number_Heavy_Atoms78
Number_Rings7
Number_Bonds156
Rotat_Bonds42
Unbranched_Chain2
Chiral_Centers35
ONatoms36
HB_Donor23
HB_Acceptor23
OpenEye_HB_Donors23
OpenEye_HB_Acceptors36
Lipinski_HB_Donors23
Lipinski_HB_Acceptors36
Lipinski_Violations3
XLogP30
XLogP-12.8
logP-16.2762
PSA585.28
MR230.036
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1555.31612
PM7_Total_Energy_ev-16759.96726
PM7_Electronic_Energy_ev-258220.11794
PM7_Dipole_Debye1.96929
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.889
PM7_LUMO_Energy_ev0.679
PM7_COSMO_Area_square_ang775.71
PM7_COSMO_Volue_cubic_ang1237.26
PM7_Electron_Affinity_ev-0.679
PM7_Ionization_Energy_ev9.889
PM7_Energy_Gap_ev10.568
PM7_Global_Hardness_ev5.284
PM7_Global_Softness_ev0.18925056775170326
PM7_Chemical_Potential_ev-4.605
PM7_Electronigativity_ev4.605
PM7_Back_Donation_Energy_ev-1.321
PM7_Electrophilicity_ev2.0066261355034065
OPENEYE_Name(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-2-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILESC1(C(C(OC(C1O)OC2C(C(OC(C2O)OCC3C(C(C(C(O3)OC4C(C(C(OC4CO)OC5C(C(C(OC5CO)OC6C(C(C(OC6CO)O)O)O)O)O)O)O)O)O)O)CO)O)COC7C(C(C(C(O7)CO)O)O)O)O)O
Canonical_SMILESOC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O
InChI1/C42H72O36/c43-1-8-15(48)19(52)26(59)37(69-8)66-6-13-16(49)21(54)28(61)40(74-13)78-35-18(51)9(2-44)70-38(31(35)64)67-7-14-17(50)20(53)27(60)39(73-14)76-33-11(4-46)72-42(30(63)23(33)56)77-34-12(5-47)71-41(29(62)24(34)57)75-32-10(3-45)68-36(65)25(58)22(32)55/h8-65H,1-7H2
InChI_3D1S/C42H72O36/c43-1-8-15(48)19(52)26(59)37(69-8)66-6-13-16(49)21(54)28(61)40(74-13)78-35-18(51)9(2-44)70-38(31(35)64)67-7-14-17(50)20(53)27(60)39(73-14)76-33-11(4-46)72-42(30(63)23(33)56)77-34-12(5-47)71-41(29(62)24(34)57)75-32-10(3-45)68-36(65)25(58)22(32)55/h8-65H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35+,36-,37+,38+,39-,40-,41-,42-/m1/s1
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DuplicatesChEBI187867_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187867_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187867_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187867_s0.sdf