CompChem-Database: details for selected entry

CHEMBL5197462_p7 (2540335)

FormulaC77H99F3N10O10S4
MW1509.93
InChIKeyJUCOZKOKHJQKAI-JMNMLXGQNA-P
Entry_Date2023-09-01
Net_Charge2
Number_Atoms203
Number_Heavy_Atoms104
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
XLogP10.89
logP15.3966
PSA323.77
MR424.011
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-176.63893
PM7_Total_Energy_ev-17701.71229
PM7_Electronic_Energy_ev-324414.97206
PM7_Dipole_Debye18.05977
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-11.936
PM7_LUMO_Energy_ev-4.871
PM7_COSMO_Area_square_ang1174.89
PM7_COSMO_Volue_cubic_ang1828.85
PM7_Electron_Affinity_ev4.871
PM7_Ionization_Energy_ev11.936
PM7_Energy_Gap_ev7.065
PM7_Global_Hardness_ev3.5325
PM7_Global_Softness_ev0.28308563340410475
PM7_Chemical_Potential_ev-8.4035
PM7_Electronigativity_ev8.4035
PM7_Back_Donation_Energy_ev-0.883125
PM7_Electrophilicity_ev9.995585598018401
OPENEYE_Name(2~{S},4~{R})-1-[(2~{S})-2-[[7-[4-[(3~{R})-3-[4-[[4-[4-[(5,5-dimethyl-2-phenyl-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]-4-hydroxy-~{N}-[(1~{S})-1-[4-(4-methylthiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESc1ccc(cc1)C2=C(CC(CC2)(C)C)C[NH+]3CCN(CC3)c4ccc(cc4)C(=O)NS(=O)(=O)c5ccc(c(c5)S(=O)(=O)C(F)(F)F)NC(CC[NH+]6CCN(CC6)C(=O)CCCCCC(=O)NC(C(=O)N7CC(CC7C(=O)NC(c8ccc(cc8)c9c(ncs9)C)C)O)C(C)(C)C)CSc1ccccc1
Canonical_SMILESO[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)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)c1ccccc1)CSc1ccccc1)C(=O)N[C@H](c1ccc(cc1)c1scnc1C)C
InChI1/C77H97F3N10O10S4/c1-52(54-23-25-56(26-24-54)70-53(2)81-51-102-70)82-73(95)66-45-61(91)49-90(66)74(96)71(75(3,4)5)84-68(92)21-15-10-16-22-69(93)89-43-37-86(38-44-89)36-34-59(50-101-62-19-13-9-14-20-62)83-65-32-31-63(46-67(65)103(97,98)77(78,79)80)104(99,100)85-72(94)57-27-29-60(30-28-57)88-41-39-87(40-42-88)48-58-47-76(6,7)35-33-64(58)55-17-11-8-12-18-55/h8-9,11-14,17-20,23-32,46,51-52,59,61,66,71,83,91H,10,15-16,21-22,33-45,47-50H2,1-7H3,(H,82,95)(H,84,92)(H,85,94)/p+2/fC77H99F3N10O10S4/h82,84-87H/q+2
InChI_3D1S/C77H97F3N10O10S4/c1-52(54-23-25-56(26-24-54)70-53(2)81-51-102-70)82-73(95)66-45-61(91)49-90(66)74(96)71(75(3,4)5)84-68(92)21-15-10-16-22-69(93)89-43-37-86(38-44-89)36-34-59(50-101-62-19-13-9-14-20-62)83-65-32-31-63(46-67(65)103(97,98)77(78,79)80)104(99,100)85-72(94)57-27-29-60(30-28-57)88-41-39-87(40-42-88)48-58-47-76(6,7)35-33-64(58)55-17-11-8-12-18-55/h8-9,11-14,17-20,23-32,46,51-52,59,61,66,71,83,91H,10,15-16,21-22,33-45,47-50H2,1-7H3,(H,82,95)(H,84,92)(H,85,94)/p+2/t52-,59+,61+,66-,71+/m0/s1
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DuplicatesCHEMBL5197462_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197462_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197462_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197462_p7.sdf