CHEMBL5197275_p7 (2540136) |
Formula | C14H13ClN5O |
MW | 302.74 |
InChIKey | YUXQNZMLHNQEKB-NZLZAVPNNA-O |
Entry_Date | 2023-09-01 |
Net_Charge | 1 |
Number_Atoms | 34 |
Number_Heavy_Atoms | 21 |
Number_Rings | 3 |
Number_Bonds | 36 |
Rotat_Bonds | 4 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 6 |
HB_Donor | 2 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 3 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 3 |
Lipinski_HB_Acceptors | 6 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.54 |
logP | 3.0031 |
PSA | 78.5 |
MR | 81.2576 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 198.66198 |
PM7_Total_Energy_ev | -3380.61724 |
PM7_Electronic_Energy_ev | -22839.8004 |
PM7_Dipole_Debye | 8.50747 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -12.458 |
PM7_LUMO_Energy_ev | -4.452 |
PM7_COSMO_Area_square_ang | 311.9 |
PM7_COSMO_Volue_cubic_ang | 333.58 |
PM7_Electron_Affinity_ev | 4.452 |
PM7_Ionization_Energy_ev | 12.458 |
PM7_Energy_Gap_ev | 8.006 |
PM7_Global_Hardness_ev | 4.003 |
PM7_Global_Softness_ev | 0.2498126405196103 |
PM7_Chemical_Potential_ev | -8.455 |
PM7_Electronigativity_ev | 8.455 |
PM7_Back_Donation_Energy_ev | -1.00075 |
PM7_Electrophilicity_ev | 8.929181239070697 |
OPENEYE_Name | ~{N}-[5-(4-chlorophenyl)-1-methyl-imidazol-3-ium-2-yl]-1~{H}-imidazole-2-carboxamide |
SMILES | c1cc(ccc1c2c[nH+]c(n2C)NC(=O)c3ncc[nH]3)Cl |
Canonical_SMILES | Clc1ccc(cc1)c1c[nH]c(n1C)NC(=O)c1ncc[nH]1 |
InChI | 1/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_3D | 1S/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) |
AuxInfo | 1/1/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; |
Duplicates | CHEMBL5197275_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 |