CompChem-Database: details for selected entry

CHEMBL5193233 (2535710)

FormulaC54H90N6O31
MW1319.33
InChIKeyMYQHCKRTHGRGJZ-WNCLPGPPNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms181
Number_Heavy_Atoms91
Number_Rings7
Number_Bonds187
Rotat_Bonds43
Unbranched_Chain2
Chiral_Centers30
ONatoms37
HB_Donor19
HB_Acceptor19
OpenEye_HB_Donors19
OpenEye_HB_Acceptors31
Lipinski_HB_Donors19
Lipinski_HB_Acceptors37
Lipinski_Violations3
XLogP30
XLogP-11.18
logP-8.5352
PSA548.35
MR293.028
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1345.76473
PM7_Total_Energy_ev-18120.19439
PM7_Electronic_Energy_ev-264715.0981
PM7_Dipole_Debye17.69139
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.275
PM7_LUMO_Energy_ev-0.142
PM7_COSMO_Area_square_ang1134.98
PM7_COSMO_Volue_cubic_ang1489.66
PM7_Electron_Affinity_ev0.142
PM7_Ionization_Energy_ev9.275
PM7_Energy_Gap_ev9.133
PM7_Global_Hardness_ev4.5665
PM7_Global_Softness_ev0.21898609438300667
PM7_Chemical_Potential_ev-4.7085
PM7_Electronigativity_ev4.7085
PM7_Back_Donation_Energy_ev-1.141625
PM7_Electrophilicity_ev2.4274578178035693
OPENEYE_Name~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-6-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-6-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-6-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-acetamido-6-(cyclohexoxy)-4-hydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide
SMILESC(=O)(C)NC1C(C(C(OC1OC2C(C(C(OC2CO)OC3C(C(C(OC3CO)OC4C(C(C(OC4CO)OC5C(C(C(OC5CO)OC6C(C(C(OC6CO)OC7CCCCC7)NC(=O)C)O)NC(=O)C)O)NC(=O)C)O)NC(=O)C)O)NC(=O)C)O)CO)O)O
Canonical_SMILESOC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)OC2CCCCC2)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)NC(=O)C
InChI1/C54H90N6O31/c1-18(67)55-31-38(74)37(73)25(12-61)81-50(31)87-45-27(14-63)83-52(33(40(45)76)57-20(3)69)89-47-29(16-65)85-54(35(42(47)78)59-22(5)71)91-48-30(17-66)86-53(36(43(48)79)60-23(6)72)90-46-28(15-64)84-51(34(41(46)77)58-21(4)70)88-44-26(13-62)82-49(32(39(44)75)56-19(2)68)80-24-10-8-7-9-11-24/h24-54,61-66,73-79H,7-17H2,1-6H3,(H,55,67)(H,56,68)(H,57,69)(H,58,70)(H,59,71)(H,60,72)/f/h55-60H
InChI_3D1S/C54H90N6O31/c1-18(67)55-31-38(74)37(73)25(12-61)81-50(31)87-45-27(14-63)83-52(33(40(45)76)57-20(3)69)89-47-29(16-65)85-54(35(42(47)78)59-22(5)71)91-48-30(17-66)86-53(36(43(48)79)60-23(6)72)90-46-28(15-64)84-51(34(41(46)77)58-21(4)70)88-44-26(13-62)82-49(32(39(44)75)56-19(2)68)80-24-10-8-7-9-11-24/h24-54,61-66,73-79H,7-17H2,1-6H3,(H,55,67)(H,56,68)(H,57,69)(H,58,70)(H,59,71)(H,60,72)/t25-,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+,53+,54+/m1/s1
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DuplicatesCHEMBL5193233
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193233.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193233.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193233.sdf