CompChem-Database: details for selected entry

CHEMBL5197275_p7 (2540136)

FormulaC14H13ClN5O
MW302.74
InChIKeyYUXQNZMLHNQEKB-NZLZAVPNNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms34
Number_Heavy_Atoms21
Number_Rings3
Number_Bonds36
Rotat_Bonds4
Unbranched_Chain1
Chiral_Centers0
ONatoms6
HB_Donor2
HB_Acceptor2
OpenEye_HB_Donors3
OpenEye_HB_Acceptors2
Lipinski_HB_Donors3
Lipinski_HB_Acceptors6
Lipinski_Violations0
XLogP30
XLogP2.54
logP3.0031
PSA78.5
MR81.2576
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol198.66198
PM7_Total_Energy_ev-3380.61724
PM7_Electronic_Energy_ev-22839.8004
PM7_Dipole_Debye8.50747
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-12.458
PM7_LUMO_Energy_ev-4.452
PM7_COSMO_Area_square_ang311.9
PM7_COSMO_Volue_cubic_ang333.58
PM7_Electron_Affinity_ev4.452
PM7_Ionization_Energy_ev12.458
PM7_Energy_Gap_ev8.006
PM7_Global_Hardness_ev4.003
PM7_Global_Softness_ev0.2498126405196103
PM7_Chemical_Potential_ev-8.455
PM7_Electronigativity_ev8.455
PM7_Back_Donation_Energy_ev-1.00075
PM7_Electrophilicity_ev8.929181239070697
OPENEYE_Name~{N}-[5-(4-chlorophenyl)-1-methyl-imidazol-3-ium-2-yl]-1~{H}-imidazole-2-carboxamide
SMILESc1cc(ccc1c2c[nH+]c(n2C)NC(=O)c3ncc[nH]3)Cl
Canonical_SMILESClc1ccc(cc1)c1c[nH]c(n1C)NC(=O)c1ncc[nH]1
InChI1/C14H12ClN5O/c1-20-11(9-2-4-10(15)5-3-9)8-18-14(20)19-13(21)12-16-6-7-17-12/h2-8H,1H3,(H,16,17)(H,18,19,21)/p+1/fC14H13ClN5O/h16,18-19H/q+1
InChI_3D1S/C14H13ClN5O/c1-20-11(9-2-4-10(15)5-3-9)8-18-14(20)19-13(21)12-16-6-7-17-12/h2-8,18H,1H3,(H,16,17)(H,19,21)
AuxInfo1/1/N:14,1,2,3,4,5,7,6,8,9,10,11,13,12,21,15,17,16,19,18,20/E:(2,3)(4,5)(6,7)(16,17)/F:14,1,2,3,4,7,5,6,8,9,10,11,13,12,21,17,15,16,19,18,20/E:(2,3)(4,5)/rA:34nCCCCCCCCCCCCCCNN+NNNOClHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s3d4;d6s8;;;s11;;s5d11;s6d12;s7s11;s10s12s14;s12s13;d13;s9;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s17;s19;s16;/rC:6.3222,4.1906,0;4.9217,5.2146,0;6.9155,5.002,0;5.515,6.0261,0;;5.0471,2.5427,0;-.3065,.9519,0;5.3283,4.301,0;6.5149,5.9238,0;4.738,3.4938,0;1.3131,.9519,0;3.4252,2.5453,0;2.2646,1.2597,0;3.1534,4.3113,0;1.0014,0,0;4.2354,1.9562,0;.5007,1.5426,0;3.7378,3.4999,0;2.4738,2.2375,0;3.0068,.5895,0;7.1052,6.7311,0;6.5235,3.7329,0;4.4245,5.2677,0;7.4125,4.9467,0;5.3117,6.4828,0;-.2944,-.4041,0;5.5224,2.3876,0;-.7821,1.1062,0;3.5592,4.6035,0;2.7477,4.0191,0;2.8612,4.7171,0;.4999,2.0426,0;2.1026,2.5726,0;4.2346,1.4562,0;
DuplicatesCHEMBL5197275_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197275_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197275_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197275_p7.sdf