CompChem-Database: details for selected entry

ChEBI192268 (105902)

FormulaC59H99N3O43
MW1538.43
InChIKeyDUPIRLMEKPHRAZ-RTJZTQAWNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms204
Number_Heavy_Atoms105
Number_Rings9
Number_Bonds212
Rotat_Bonds51
Unbranched_Chain2
Chiral_Centers44
ONatoms46
HB_Donor26
HB_Acceptor26
OpenEye_HB_Donors26
OpenEye_HB_Acceptors43
Lipinski_HB_Donors26
Lipinski_HB_Acceptors46
Lipinski_Violations3
XLogP30
XLogP-14.23
logP-16.3294
PSA709.5
MR320.872
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1859.24871
PM7_Total_Energy_ev-21839.0952
PM7_Electronic_Energy_ev-397278.76213
PM7_Dipole_Debye7.51287
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.546
PM7_LUMO_Energy_ev0.344
PM7_COSMO_Area_square_ang1089.49
PM7_COSMO_Volue_cubic_ang1722.37
PM7_Electron_Affinity_ev-0.344
PM7_Ionization_Energy_ev9.546
PM7_Energy_Gap_ev9.89
PM7_Global_Hardness_ev4.945
PM7_Global_Softness_ev0.20222446916076844
PM7_Chemical_Potential_ev-4.601
PM7_Electronigativity_ev4.601
PM7_Back_Donation_Energy_ev-1.23625
PM7_Electrophilicity_ev2.1404652173913044
OPENEYE_Name~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[(2~{R},3~{S},4~{S},5~{S},6~{R})-2-[(2~{S},3~{S},4~{S},5~{R},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~{R})-5-acetamido-6-hydroxy-4-[(2~{R},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-[[(2~{R},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-5-hydroxy-6-[[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-3-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide
SMILESC(=O)(C)NC1C(C(C(OC1OC2C(C(C(OC2OC3C(C(OC(C3OC4C(C(C(CO4)O)O)O)OC5C(C(C(OC5CO)OC6C(C(C(OC6COC7C(C(C(C(O7)C)O)O)O)O)NC(=O)C)OC8C(C(C(C(O8)C)O)O)O)NC(=O)C)O)COC9C(C(C(C(O9)CO)O)O)O)O)CO)O)O)CO)O)O
Canonical_SMILESOC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO[C@@H]3O[C@@H](C)[C@H]([C@H]([C@@H]3O)O)O)O[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@@H]2O)O)O)NC(=O)C)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)O)[C@H]([C@@H]([C@@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[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]1NC(=O)C)O)O)O)O)O)O)NC(=O)C
InChI1/C59H99N3O43/c1-13-28(71)37(80)42(85)54(92-13)91-12-24-46(47(27(51(88)94-24)62-17(5)69)102-57-44(87)38(81)29(72)14(2)93-57)101-53-26(61-16(4)68)36(79)45(22(9-66)98-53)100-59-50(105-56-41(84)30(73)18(70)10-89-56)48(34(77)23(99-59)11-90-55-43(86)39(82)32(75)20(7-64)96-55)103-58-49(40(83)33(76)21(8-65)97-58)104-52-25(60-15(3)67)35(78)31(74)19(6-63)95-52/h13-14,18-59,63-66,70-88H,6-12H2,1-5H3,(H,60,67)(H,61,68)(H,62,69)/f/h60-62H
InChI_3D1S/C59H99N3O43/c1-13-28(71)37(80)42(85)54(92-13)91-12-24-46(47(27(51(88)94-24)62-17(5)69)102-57-44(87)38(81)29(72)14(2)93-57)101-53-26(61-16(4)68)36(79)45(22(9-66)98-53)100-59-50(105-56-41(84)30(73)18(70)10-89-56)48(34(77)23(99-59)11-90-55-43(86)39(82)32(75)20(7-64)96-55)103-58-49(40(83)33(76)21(8-65)97-58)104-52-25(60-15(3)67)35(78)31(74)19(6-63)95-52/h13-14,18-59,63-66,70-88H,6-12H2,1-5H3,(H,60,67)(H,61,68)(H,62,69)/t13-,14-,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-,43-,44-,45+,46+,47+,48-,49-,50-,51+,52-,53-,54+,55-,56-,57-,58+,59-/m0/s1
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DuplicatesChEBI192268
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192268.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192268.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192268.sdf