CompChem-Database: details for selected entry

CHEMBL5194533 (2537148)

FormulaC40H70N2O24
MW962.99
InChIKeyXTJGISIFDSAVMV-HCXDKFGHNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms136
Number_Heavy_Atoms66
Number_Rings5
Number_Bonds140
Rotat_Bonds33
Unbranched_Chain7
Chiral_Centers25
ONatoms26
HB_Donor14
HB_Acceptor14
OpenEye_HB_Donors14
OpenEye_HB_Acceptors24
Lipinski_HB_Donors14
Lipinski_HB_Acceptors26
Lipinski_Violations3
XLogP30
XLogP-5.05
logP-6.1954
PSA393.26
MR214.619
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1047.50721
PM7_Total_Energy_ev-13317.64988
PM7_Electronic_Energy_ev-176812.64335
PM7_Dipole_Debye8.82156
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.762
PM7_LUMO_Energy_ev0.833
PM7_COSMO_Area_square_ang835.59
PM7_COSMO_Volue_cubic_ang1097.15
PM7_Electron_Affinity_ev-0.833
PM7_Ionization_Energy_ev9.762
PM7_Energy_Gap_ev10.595
PM7_Global_Hardness_ev5.2975
PM7_Global_Softness_ev0.18876828692779613
PM7_Chemical_Potential_ev-4.4645
PM7_Electronigativity_ev4.4645
PM7_Back_Donation_Energy_ev-1.324375
PM7_Electrophilicity_ev1.8812421189240207
OPENEYE_Name~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-acetamido-6-hexoxy-2-(hydroxymethyl)-4-[(2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]acetamide
SMILESC(=O)(C)NC1C(C(C(OC1OC2C(C(OC(C2O)OC3C(C(C(OC3CO)OCCCCCC)NC(=O)C)OC4C(C(C(C(O4)C)O)O)O)CO)O)CO)OC5C(C(C(C(O5)C)O)O)O)O
Canonical_SMILESCCCCCCO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O
InChI1/C40H70N2O24/c1-6-7-8-9-10-57-36-22(42-17(5)47)34(65-39-30(55)28(53)24(49)15(3)59-39)33(20(13-45)61-36)64-40-31(56)35(25(50)18(11-43)60-40)66-37-21(41-16(4)46)26(51)32(19(12-44)62-37)63-38-29(54)27(52)23(48)14(2)58-38/h14-15,18-40,43-45,48-56H,6-13H2,1-5H3,(H,41,46)(H,42,47)/f/h41-42H
InChI_3D1S/C40H70N2O24/c1-6-7-8-9-10-57-36-22(42-17(5)47)34(65-39-30(55)28(53)24(49)15(3)59-39)33(20(13-45)61-36)64-40-31(56)35(25(50)18(11-43)60-40)66-37-21(41-16(4)46)26(51)32(19(12-44)62-37)63-38-29(54)27(52)23(48)14(2)58-38/h14-15,18-40,43-45,48-56H,6-13H2,1-5H3,(H,41,46)(H,42,47)/t14-,15-,18+,19+,20+,21+,22+,23+,24+,25-,26+,27+,28+,29-,30-,31+,32+,33+,34+,35-,36+,37-,38-,39-,40-/m0/s1
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DuplicatesCHEMBL5194533
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194533.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194533.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194533.sdf