CompChem-Database: details for selected entry

CHEMBL5199773_p0 (2542769)

FormulaC15H15N5O2
MW297.32
InChIKeyJQDFXBYYDGBSMI-YSFRZULJNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms37
Number_Heavy_Atoms22
Number_Rings3
Number_Bonds39
Rotat_Bonds5
Unbranched_Chain2
Chiral_Centers0
ONatoms7
HB_Donor2
HB_Acceptor3
OpenEye_HB_Donors2
OpenEye_HB_Acceptors3
Lipinski_HB_Donors2
Lipinski_HB_Acceptors7
Lipinski_Violations0
XLogP30
XLogP1.11
logP2.1441
PSA84.83
MR81.7769
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol34.00135
PM7_Total_Energy_ev-3564.56115
PM7_Electronic_Energy_ev-24408.20632
PM7_Dipole_Debye5.52899
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.464
PM7_LUMO_Energy_ev-0.412
PM7_COSMO_Area_square_ang320.21
PM7_COSMO_Volue_cubic_ang342.64
PM7_Electron_Affinity_ev0.412
PM7_Ionization_Energy_ev8.464
PM7_Energy_Gap_ev8.052
PM7_Global_Hardness_ev4.026
PM7_Global_Softness_ev0.24838549428713363
PM7_Chemical_Potential_ev-4.438
PM7_Electronigativity_ev4.438
PM7_Back_Donation_Energy_ev-1.0065
PM7_Electrophilicity_ev2.4460809736711377
OPENEYE_Name~{N}-[5-(4-methoxyphenyl)-1-methyl-imidazol-2-yl]-1~{H}-imidazole-2-carboxamide
SMILESc1cc(ccc1c2cnc(n2C)NC(=O)c3ncc[nH]3)OC
Canonical_SMILESCOc1ccc(cc1)c1cnc(n1C)NC(=O)c1ncc[nH]1
InChI1/C15H15N5O2/c1-20-12(10-3-5-11(22-2)6-4-10)9-18-15(20)19-14(21)13-16-7-8-17-13/h3-9H,1-2H3,(H,16,17)(H,18,19,21)/f/h16,19H
InChI_3D1S/C15H15N5O2/c1-20-12(10-3-5-11(22-2)6-4-10)9-18-15(20)19-14(21)13-16-7-8-17-13/h3-9H,1-2H3,(H,16,17)(H,18,19,21)
AuxInfo1/1/N:14,15,1,2,3,4,5,7,6,8,9,10,11,13,12,16,18,17,20,19,21,22/E:(3,4)(5,6)(7,8)(16,17)/F:14,15,1,2,3,4,7,5,6,8,9,10,11,13,12,18,16,17,20,19,21,22/E:(3,4)(5,6)/rA:37nCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s3d4;d6s8;;;s11;;;s5d11;s6d12;s7s11;s10s12s14;s12s13;d13;s9s15;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s18;s20;/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;8.0994,6.6235,0;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;8.0456,6.1264,0;8.1531,7.1206,0;8.5965,6.5697,0;.4999,2.0426,0;2.1026,2.5726,0;
DuplicatesCHEMBL5199773_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199773_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199773_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199773_p0.sdf