CompChem-Database: details for selected entry

CHEMBL5191950_p7 (2534304)

FormulaC77H98ClF3N10O10S4
MW1544.38
InChIKeyXPUIFJODPVPDNY-TWALGHOJNA-P
Entry_Date2023-09-01
Net_Charge2
Number_Atoms203
Number_Heavy_Atoms105
Number_Rings10
Number_Bonds212
Rotat_Bonds35
Unbranched_Chain5
Chiral_Centers5
ONatoms20
HB_Donor7
HB_Acceptor11
OpenEye_HB_Donors7
OpenEye_HB_Acceptors11
Lipinski_HB_Donors7
Lipinski_HB_Acceptors20
Lipinski_Violations4
XLogP30
XLogP12.14
logP16.2551
PSA323.77
MR429.021
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-175.91117
PM7_Total_Energy_ev-17955.29834
PM7_Electronic_Energy_ev-311634.27992
PM7_Dipole_Debye22.25206
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-11.391
PM7_LUMO_Energy_ev-4.877
PM7_COSMO_Area_square_ang1264.77
PM7_COSMO_Volue_cubic_ang1858.98
PM7_Electron_Affinity_ev4.877
PM7_Ionization_Energy_ev11.391
PM7_Energy_Gap_ev6.514
PM7_Global_Hardness_ev3.257
PM7_Global_Softness_ev0.30703101013202333
PM7_Chemical_Potential_ev-8.134
PM7_Electronigativity_ev8.134
PM7_Back_Donation_Energy_ev-0.81425
PM7_Electrophilicity_ev10.156886091495242
OPENEYE_Name(3~{R},5~{R})-1-[(2~{S})-2-[[7-[4-[(3~{R})-3-[4-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethyl-cyclohexen-1-yl]methyl]piperazin-4-ium-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanyl-butyl]piperazin-4-ium-1-yl]-7-oxo-heptanoyl]amino]-3,3-dimethyl-butanoyl]-5-hydroxy-~{N}-[(1~{S})-1-[4-(4-methylthiazol-5-yl)phenyl]ethyl]pyrrolidine-3-carboxamide
SMILESc1ccc(cc1)SCC(CC[NH+]2CCN(CC2)C(=O)CCCCCC(=O)NC(C(=O)N3CC(CC3O)C(=O)NC(c4ccc(cc4)c5c(ncs5)C)C)C(C)(C)C)Nc6ccc(cc6S(=O)(=O)C(F)(F)F)S(=O)(=O)NC(=O)c7ccc(cc7)N8CC[NH+](CC8)CC9=C(CCC(C9)(C)C)c1ccc(cc1)Cl
Canonical_SMILESO=C(N[C@@H](C(C)(C)C)C(=O)N1C[C@@H](C[C@H]1O)C(=O)N[C@H](c1ccc(cc1)c1scnc1C)C)CCCCCC(=O)N1CC[N@H+](CC1)CC[C@@H](Nc1ccc(cc1S(=O)(=O)C(F)(F)F)S(=O)(=O)NC(=O)c1ccc(cc1)N1CC[N@H+](CC1)CC1=C(CCC(C1)(C)C)c1ccc(cc1)Cl)CSc1ccccc1
InChI1/C77H96ClF3N10O10S4/c1-51(53-18-20-55(21-19-53)70-52(2)82-50-103-70)83-72(95)57-44-69(94)91(48-57)74(97)71(75(3,4)5)85-67(92)16-12-9-13-17-68(93)90-42-36-87(37-43-90)35-33-60(49-102-62-14-10-8-11-15-62)84-65-31-30-63(45-66(65)104(98,99)77(79,80)81)105(100,101)86-73(96)56-24-28-61(29-25-56)89-40-38-88(39-41-89)47-58-46-76(6,7)34-32-64(58)54-22-26-59(78)27-23-54/h8,10-11,14-15,18-31,45,50-51,57,60,69,71,84,94H,9,12-13,16-17,32-44,46-49H2,1-7H3,(H,83,95)(H,85,92)(H,86,96)/p+2/fC77H98ClF3N10O10S4/h83,85-88H/q+2
InChI_3D1S/C77H96ClF3N10O10S4/c1-51(53-18-20-55(21-19-53)70-52(2)82-50-103-70)83-72(95)57-44-69(94)91(48-57)74(97)71(75(3,4)5)85-67(92)16-12-9-13-17-68(93)90-42-36-87(37-43-90)35-33-60(49-102-62-14-10-8-11-15-62)84-65-31-30-63(45-66(65)104(98,99)77(79,80)81)105(100,101)86-73(96)56-24-28-61(29-25-56)89-40-38-88(39-41-89)47-58-46-76(6,7)34-32-64(58)54-22-26-59(78)27-23-54/h8,10-11,14-15,18-31,45,50-51,57,60,69,71,84,94H,9,12-13,16-17,32-44,46-49H2,1-7H3,(H,83,95)(H,85,92)(H,86,96)/p+2/t51-,57+,60+,69+,71+/m0/s1
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DuplicatesCHEMBL5191950_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191950_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191950_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191950_p7.sdf