CompChem-Database: details for selected entry

CHEMBL5199802_p7 (2542798)

FormulaC27H24F4N5O3
MW542.52
InChIKeyPHWWEZQPMMZLFE-UEFPVMLWNA-O
Entry_Date2023-10-01
Net_Charge1
Number_Atoms63
Number_Heavy_Atoms39
Number_Rings5
Number_Bonds67
Rotat_Bonds8
Unbranched_Chain2
Chiral_Centers0
ONatoms8
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors1
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors8
Lipinski_Violations1
XLogP30
XLogP4.19
logP4.9268
PSA85.79
MR140.793
ABS0.55
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1.28865
PM7_Total_Energy_ev-7310.56242
PM7_Electronic_Energy_ev-56924.54101
PM7_Dipole_Debye16.19817
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-11.334
PM7_LUMO_Energy_ev-4.223
PM7_COSMO_Area_square_ang527.93
PM7_COSMO_Volue_cubic_ang601.75
PM7_Electron_Affinity_ev4.223
PM7_Ionization_Energy_ev11.334
PM7_Energy_Gap_ev7.111
PM7_Global_Hardness_ev3.5555
PM7_Global_Softness_ev0.28125439459991564
PM7_Chemical_Potential_ev-7.7785
PM7_Electronigativity_ev7.7785
PM7_Back_Donation_Energy_ev-0.888875
PM7_Electrophilicity_ev8.50865732667698
OPENEYE_Name[6-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-pyridyl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-4-ium-1-yl]methanone
SMILESc1cc(cc(c1)F)c2nc(on2)c3ccc(cn3)C(=O)N4CC[NH+](CC4)Cc5ccc(cc5)OCC(F)(F)F
Canonical_SMILESFc1cccc(c1)c1noc(n1)c1ccc(cn1)C(=O)N1CC[NH+](CC1)Cc1ccc(cc1)OCC(F)(F)F
InChI1/C27H23F4N5O3/c28-21-3-1-2-19(14-21)24-33-25(39-34-24)23-9-6-20(15-32-23)26(37)36-12-10-35(11-13-36)16-18-4-7-22(8-5-18)38-17-27(29,30)31/h1-9,14-15H,10-13,16-17H2/p+1/fC27H24F4N5O3/h35H/q+1
InChI_3D1S/C27H23F4N5O3/c28-21-3-1-2-19(14-21)24-33-25(39-34-24)23-9-6-20(15-32-23)26(37)36-12-10-35(11-13-36)16-18-4-7-22(8-5-18)38-17-27(29,30)31/h1-9,14-15H,10-13,16-17H2/p+1
AuxInfo1/1/N:1,2,8,4,5,3,6,7,9,23,24,21,22,10,11,25,26,14,12,13,16,15,17,18,19,20,27,36,37,38,39,28,29,30,32,31,33,35,34/E:(4,5)(7,8)(10,11)(12,13)(29,30,31)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOFFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d4;s5;s1;d3;;;s2d10;s3d11;s4d5;s6d7;d8s10;s9;s12;s17;s13;;;s21;s22;s14;;s26;s11d17;s18d19;d18;s20s21s22;s23s24s25;d20;s19s30;s15s26;s16;s27;s27;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s32;/rC:-4.634,5.1292,0;-4.2221,4.218,0;;5.2848,4.4701,0;6.9154,3.8775,0;5.6281,5.4149,0;7.2588,4.8222,0;-4.0454,5.9441,0;-.8675,.4975,0;-2.639,4.9282,0;.8675,1.5027,0;-3.2275,4.1133,0;.8675,.4975,0;5.9302,3.7062,0;6.6169,5.5957,0;-3.0449,5.8477,0;-.8675,1.5027,0;-2.8196,3.2003,0;-1.735,2.0001,0;2.3818,-.3797,0;3.2472,1.119,0;4.1124,-.3846,0;4.1184,1.6203,0;4.9836,.1167,0;5.5886,2.7664,0;6.3153,7.3013,0;5.6722,8.067,0;0,2.0104,0;-1.8394,2.9946,0;-3.3203,2.3329,0;3.2485,.119,0;4.9909,1.1216,0;2.3803,-1.3797,0;-2.6464,1.5878,0;6.9585,6.5356,0;-2.4594,6.6584,0;4.9064,7.4239,0;6.4379,8.7102,0;5.029,8.8328,0;-5.1315,5.1794,0;-4.5148,3.8127,0;0,-.5,0;4.7926,4.3823,0;7.2365,3.4941,0;5.3054,5.7968,0;7.7514,4.9078,0;-4.2514,6.3997,0;-1.3001,.2469,0;-2.1417,4.8759,0;1.3012,1.7514,0;2.7548,1.032,0;3.0764,1.589,0;4.4329,-.7684,0;3.7898,-.7666,0;3.7968,2.0032,0;4.4389,2.0041,0;5.4765,.2009,0;5.153,-.3537,0;6.0585,2.5956,0;5.1187,2.9372,0;6.6982,7.6229,0;5.9324,6.9797,0;5.483,1.0331,0;
DuplicatesCHEMBL5199802_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199802_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199802_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199802_p7.sdf