CompChem-Database: details for selected entry

ChEBI189582 (103776)

FormulaC56H94N4O39
MW1447.36
InChIKeyIKUKOSKYWMHSBN-RVQFEZOANA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms193
Number_Heavy_Atoms99
Number_Rings8
Number_Bonds200
Rotat_Bonds48
Unbranched_Chain2
Chiral_Centers40
ONatoms43
HB_Donor24
HB_Acceptor24
OpenEye_HB_Donors24
OpenEye_HB_Acceptors39
Lipinski_HB_Donors24
Lipinski_HB_Acceptors43
Lipinski_Violations3
XLogP30
XLogP-13.56
logP-14.258
PSA659.45
MR305.912
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1703.84642
PM7_Total_Energy_ev-20409.04759
PM7_Electronic_Energy_ev-360647.49305
PM7_Dipole_Debye10.469
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.713
PM7_LUMO_Energy_ev0.302
PM7_COSMO_Area_square_ang1040.47
PM7_COSMO_Volue_cubic_ang1610.59
PM7_Electron_Affinity_ev-0.302
PM7_Ionization_Energy_ev9.713
PM7_Energy_Gap_ev10.015
PM7_Global_Hardness_ev5.0075
PM7_Global_Softness_ev0.19970044932601097
PM7_Chemical_Potential_ev-4.7055
PM7_Electronigativity_ev4.7055
PM7_Back_Donation_Energy_ev-1.251875
PM7_Electrophilicity_ev2.210856739890165
OPENEYE_Name~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-2-[[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-[(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-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,4-dihydroxy-tetrahydropyran-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide
SMILESC(=O)(C)NC1C(C(C(OC1OC2C(C(C(OC2OC3C(C(OC(C3O)OC4C(C(C(OC4CO)OC5C(C(C(OC5COC6C(C(C(C(O6)C)O)O)O)O)NC(=O)C)OC7C(C(C(C(O7)C)O)O)O)NC(=O)C)O)CO)O)COC8C(C(C(C(O8)CO)O)O)NC(=O)C)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]([C@@H]([C@@H]1O)O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(=O)C)O)O)[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/C56H94N4O39/c1-13-29(69)38(78)41(81)53(87-13)86-12-24-45(46(28(49(84)89-24)60-18(6)68)97-54-42(82)39(79)30(70)14(2)88-54)96-52-27(59-17(5)67)37(77)44(22(10-64)93-52)95-55-43(83)47(34(74)21(9-63)92-55)98-56-48(99-51-26(58-16(4)66)36(76)32(72)20(8-62)91-51)40(80)33(73)23(94-56)11-85-50-25(57-15(3)65)35(75)31(71)19(7-61)90-50/h13-14,19-56,61-64,69-84H,7-12H2,1-6H3,(H,57,65)(H,58,66)(H,59,67)(H,60,68)/f/h57-60H
InChI_3D1S/C56H94N4O39/c1-13-29(69)38(78)41(81)53(87-13)86-12-24-45(46(28(49(84)89-24)60-18(6)68)97-54-42(82)39(79)30(70)14(2)88-54)96-52-27(59-17(5)67)37(77)44(22(10-64)93-52)95-55-43(83)47(34(74)21(9-63)92-55)98-56-48(99-51-26(58-16(4)66)36(76)32(72)20(8-62)91-51)40(80)33(73)23(94-56)11-85-50-25(57-15(3)65)35(75)31(71)19(7-61)90-50/h13-14,19-56,61-64,69-84H,7-12H2,1-6H3,(H,57,65)(H,58,66)(H,59,67)(H,60,68)/t13-,14-,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+/m0/s1
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DuplicatesChEBI189582
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189582.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189582.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189582.sdf