| CHEMBL5187422 (2529335) |
| Formula | C22H14F7N5O |
| MW | 497.38 |
| InChIKey | LHFFKHVGAKIDNO-QDIHOGQBNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 49 |
| Number_Heavy_Atoms | 35 |
| Number_Rings | 3 |
| Number_Bonds | 51 |
| Rotat_Bonds | 6 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 0 |
| ONatoms | 6 |
| HB_Donor | 1 |
| HB_Acceptor | 4 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 4 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 6 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 4.2 |
| logP | 4.8391 |
| PSA | 85 |
| MR | 110.157 |
| ABS | 0.55 |
| Solubility | insoluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -214.83527 |
| PM7_Total_Energy_ev | -7375.09221 |
| PM7_Electronic_Energy_ev | -55039.37236 |
| PM7_Dipole_Debye | 3.8487 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.155 |
| PM7_LUMO_Energy_ev | -1.646 |
| PM7_COSMO_Area_square_ang | 439.19 |
| PM7_COSMO_Volue_cubic_ang | 516.51 |
| PM7_Electron_Affinity_ev | 1.646 |
| PM7_Ionization_Energy_ev | 9.155 |
| PM7_Energy_Gap_ev | 7.509 |
| PM7_Global_Hardness_ev | 3.7545 |
| PM7_Global_Softness_ev | 0.26634705020641897 |
| PM7_Chemical_Potential_ev | -5.4005 |
| PM7_Electronigativity_ev | 5.4005 |
| PM7_Back_Donation_Energy_ev | -0.938625 |
| PM7_Electrophilicity_ev | 3.884059162338527 |
| OPENEYE_Name | ~{N}-[3-(6-aminopyridazin-3-yl)prop-2-ynyl]-2-[3,5-bis(trifluoromethyl)-2-pyridyl]-~{N}-(4-fluorophenyl)acetamide |
| SMILES | C(#CCN(c1ccc(cc1)F)C(=O)Cc2c(cc(cn2)C(F)(F)F)C(F)(F)F)c3ccc(nn3)N |
| Canonical_SMILES | Fc1ccc(cc1)N(C(=O)Cc1ncc(cc1C(F)(F)F)C(F)(F)F)CC#Cc1ccc(nn1)N |
| InChI | 1/C22H14F7N5O/c23-14-3-6-16(7-4-14)34(9-1-2-15-5-8-19(30)33-32-15)20(35)11-18-17(22(27,28)29)10-13(12-31-18)21(24,25)26/h3-8,10,12H,9,11H2,(H2,30,33)/f/h30H2 |
| InChI_3D | 1S/C22H14F7N5O/c23-14-3-6-16(7-4-14)34(9-1-2-15-5-8-19(30)33-32-15)20(35)11-18-17(22(27,28)29)10-13(12-31-18)21(24,25)26/h3-8,10,12H,9,11H2,(H2,30,33) |
| AuxInfo | 1/1/N:2,1,6,7,3,4,5,8,19,9,20,10,12,15,11,14,13,16,17,18,21,22,29,30,31,32,33,34,35,26,23,24,25,27,28/E:(3,4)(6,7)(24,25,26)(27,28,29)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNNNOFFFFFFFHHHHHHHHHHHHHH/rB:t1;;;;d4;s5;d3;;;s1s3;d9s10;s9;s4d5;s6d7;d13;s8;;s2;s16s18;s12;s13;d10s16;d11;d17s24;s17;s14s18s19;d18;s15;s21;s21;s21;s22;s22;s22;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s26;s26;/rC:-.8675,1.5026,0;-1.7349,2.0001,0;;-4.3417,4.4901,0;-2.6067,4.4951,0;-4.3446,5.4953,0;-2.6096,5.5003,0;.8674,-.4976,0;-5.1964,-1.01,0;-3.4613,-1.01,0;0,1.0051,0;-4.3318,-1.5126,0;-5.1992,-.01,0;-3.4728,3.9951,0;-3.4786,6.0055,0;-4.3287,.4926,0;1.7348,0,0;-4.3344,2.4926,0;-2.6024,2.4976,0;-4.3316,1.4926,0;-4.3333,-2.5126,0;-6.716,.8629,0;-3.4553,-.0049,0;.8674,1.5126,0;1.7348,1.0051,0;2.6001,-.5012,0;-3.4699,2.9951,0;-5.2019,2.9901,0;-3.4815,7.0055,0;-5.3333,-2.5111,0;-3.3333,-2.5141,0;-4.3348,-3.5126,0;-6.2172,1.7297,0;-7.2148,-.0038,0;-7.5827,1.3617,0;-.4327,-.2506,0;-4.7736,4.2382,0;-2.1733,4.2457,0;-4.7791,5.7427,0;-2.1766,5.7503,0;.8674,-.9976,0;-5.6294,-1.26,0;-3.029,-1.2613,0;-2.8511,2.0639,0;-2.3537,2.9313,0;-3.8316,1.494,0;-4.8316,1.4911,0;3.0335,-.2518,0;2.5994,-1.0012,0; |
| Duplicates | CHEMBL5187422 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187422.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187422.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187422.sdf |