CHEMBL5199773_p7 (2542770) |
Formula | C15H16N5O2 |
MW | 298.32 |
InChIKey | JQDFXBYYDGBSMI-FDEFAKRANA-O |
Entry_Date | 2023-10-01 |
Net_Charge | 1 |
Number_Atoms | 38 |
Number_Heavy_Atoms | 22 |
Number_Rings | 3 |
Number_Bonds | 40 |
Rotat_Bonds | 5 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 7 |
HB_Donor | 2 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 3 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 3 |
Lipinski_HB_Acceptors | 7 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.78 |
logP | 2.3583 |
PSA | 87.73 |
MR | 82.7396 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 164.75144 |
PM7_Total_Energy_ev | -3572.17665 |
PM7_Electronic_Energy_ev | -24846.96058 |
PM7_Dipole_Debye | 5.10805 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -11.822 |
PM7_LUMO_Energy_ev | -4.293 |
PM7_COSMO_Area_square_ang | 321.68 |
PM7_COSMO_Volue_cubic_ang | 343.56 |
PM7_Electron_Affinity_ev | 4.293 |
PM7_Ionization_Energy_ev | 11.822 |
PM7_Energy_Gap_ev | 7.529 |
PM7_Global_Hardness_ev | 3.7645 |
PM7_Global_Softness_ev | 0.26563952716164163 |
PM7_Chemical_Potential_ev | -8.0575 |
PM7_Electronigativity_ev | 8.0575 |
PM7_Back_Donation_Energy_ev | -0.941125 |
PM7_Electrophilicity_ev | 8.623098187010227 |
OPENEYE_Name | ~{N}-[5-(4-methoxyphenyl)-1-methyl-imidazol-3-ium-2-yl]-1~{H}-imidazole-2-carboxamide |
SMILES | c1cc(ccc1c2c[nH+]c(n2C)NC(=O)c3ncc[nH]3)OC |
Canonical_SMILES | COc1ccc(cc1)c1c[nH]c(n1C)NC(=O)c1ncc[nH]1 |
InChI | 1/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)/p+1/fC15H16N5O2/h16,18-19H/q+1 |
InChI_3D | 1S/C15H16N5O2/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/h3-9,18H,1-2H3,(H,16,17)(H,19,21) |
AuxInfo | 1/1/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:38nCCCCCCCCCCCCCCCNN+NNNOOHHHHHHHHHHHHHHHH/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;s17;/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;4.2346,1.4562,0; |
Duplicates | CHEMBL5199773_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199773_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199773_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199773_p7.sdf |