CompChem-Database: details for selected entry

CHEMBL5192743 (2535168)

FormulaC40H54N12O20
MW1022.94
InChIKeyQEHMJIYXPCFZDY-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms126
Number_Heavy_Atoms72
Number_Rings9
Number_Bonds134
Rotat_Bonds30
Unbranched_Chain2
Chiral_Centers20
ONatoms32
HB_Donor14
HB_Acceptor22
OpenEye_HB_Donors14
OpenEye_HB_Acceptors28
Lipinski_HB_Donors14
Lipinski_HB_Acceptors32
Lipinski_Violations3
XLogP30
XLogP-7.84
logP-8.2748
PSA461.44
MR225.729
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-527.16147
PM7_Total_Energy_ev-13774.42461
PM7_Electronic_Energy_ev-149689.27827
PM7_Dipole_Debye4.25735
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.828
PM7_LUMO_Energy_ev-0.615
PM7_COSMO_Area_square_ang933.99
PM7_COSMO_Volue_cubic_ang1107.68
PM7_Electron_Affinity_ev0.615
PM7_Ionization_Energy_ev8.828
PM7_Energy_Gap_ev8.213
PM7_Global_Hardness_ev4.1065
PM7_Global_Softness_ev0.24351637647631802
PM7_Chemical_Potential_ev-4.7215
PM7_Electronigativity_ev4.7215
PM7_Back_Donation_Energy_ev-1.026625
PM7_Electrophilicity_ev2.7143019907463777
OPENEYE_Name(2~{R},3~{R},4~{S},5~{R},6~{R})-2-[[1-[(2~{S},3~{S},4~{S},5~{R},6~{R})-6-[4-[4-[1-[(2~{R},3~{R},4~{S},5~{S},6~{S})-3,4-dihydroxy-6-(hydroxymethyl)-5-[4-[[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]triazol-1-yl]tetrahydropyran-2-yl]triazol-4-yl]phenyl]triazol-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]triazol-4-yl]methoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILESc1cc(ccc1c2cn(nn2)C3C(C(C(C(O3)CO)n4cc(nn4)COC5C(C(C(C(O5)CO)O)O)O)O)O)c6cn(nn6)C7C(C(C(C(O7)CO)n8cc(nn8)COC9C(C(C(C(O9)CO)O)O)O)O)O
Canonical_SMILESOC[C@H]1O[C@@H](n2nnc(c2)c2ccc(cc2)c2nnn(c2)[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)n2nnc(c2)CO[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1n1nnc(c1)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O
InChI1/C40H54N12O20/c53-9-21-25(49-5-17(41-45-49)13-67-39-35(65)31(61)27(57)23(11-55)71-39)29(59)33(63)37(69-21)51-7-19(43-47-51)15-1-2-16(4-3-15)20-8-52(48-44-20)38-34(64)30(60)26(22(10-54)70-38)50-6-18(42-46-50)14-68-40-36(66)32(62)28(58)24(12-56)72-40/h1-8,21-40,53-66H,9-14H2
InChI_3D1S/C40H54N12O20/c53-9-21-25(49-5-17(41-45-49)13-67-39-35(65)31(61)27(57)23(11-55)71-39)29(59)33(63)37(69-21)51-7-19(43-47-51)15-1-2-16(4-3-15)20-8-52(48-44-20)38-34(64)30(60)26(22(10-54)70-38)50-6-18(42-46-50)14-68-40-36(66)32(62)28(58)24(12-56)72-40/h1-8,21-40,53-66H,9-14H2/t21-,22-,23-,24-,25-,26-,27+,28+,29+,30+,31+,32+,33-,34-,35-,36-,37-,38-,39-,40-/m1/s1
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DuplicatesCHEMBL5192743
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192743.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192743.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192743.sdf