| CHEMBL5197367 (2540235) |
| Formula | C24H16F6N2O2 |
| MW | 478.4 |
| InChIKey | DIZFEDMSJMKBIB-VJSLDGLSNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 50 |
| Number_Heavy_Atoms | 34 |
| Number_Rings | 3 |
| Number_Bonds | 52 |
| Rotat_Bonds | 6 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 0 |
| ONatoms | 4 |
| HB_Donor | 1 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 4 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 5.8 |
| logP | 5.0399 |
| PSA | 53.17 |
| MR | 113.031 |
| ABS | 0.55 |
| Solubility | insoluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -257.30772 |
| PM7_Total_Energy_ev | -6920.09321 |
| PM7_Electronic_Energy_ev | -51134.46247 |
| PM7_Dipole_Debye | 6.72634 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.283 |
| PM7_LUMO_Energy_ev | -1.329 |
| PM7_COSMO_Area_square_ang | 444.38 |
| PM7_COSMO_Volue_cubic_ang | 504.56 |
| PM7_Electron_Affinity_ev | 1.329 |
| PM7_Ionization_Energy_ev | 9.283 |
| PM7_Energy_Gap_ev | 7.954 |
| PM7_Global_Hardness_ev | 3.977 |
| PM7_Global_Softness_ev | 0.25144581342720645 |
| PM7_Chemical_Potential_ev | -5.306 |
| PM7_Electronigativity_ev | 5.306 |
| PM7_Back_Donation_Energy_ev | -0.99425 |
| PM7_Electrophilicity_ev | 3.539556952476741 |
| OPENEYE_Name | 2-[2,4-bis(trifluoromethyl)phenyl]-~{N}-[3-(6-oxo-1~{H}-pyridin-2-yl)prop-2-ynyl]-~{N}-phenyl-acetamide |
| SMILES | C(#CCN(c1ccccc1)C(=O)Cc2ccc(cc2C(F)(F)F)C(F)(F)F)c3cccc(=O)[nH]3 |
| Canonical_SMILES | O=C(N(c1ccccc1)CC#Cc1cccc(=O)[nH]1)Cc1ccc(cc1C(F)(F)F)C(F)(F)F |
| InChI | 1/C24H16F6N2O2/c25-23(26,27)17-12-11-16(20(15-17)24(28,29)30)14-22(34)32(19-8-2-1-3-9-19)13-5-7-18-6-4-10-21(33)31-18/h1-4,6,8-12,15H,13-14H2,(H,31,33)/f/h31H |
| InChI_3D | 1S/C24H16F6N2O2/c25-23(26,27)17-12-11-16(20(15-17)24(28,29)30)14-22(34)32(19-8-2-1-3-9-19)13-5-7-18-6-4-10-21(33)31-18/h1-4,6,8-12,15H,13-14H2,(H,31,33) |
| AuxInfo | 1/1/N:3,4,5,15,2,17,1,8,9,16,7,6,21,22,10,12,11,18,14,13,19,20,23,24,29,30,31,32,33,34,25,26,27,28/E:(2,3)(8,9)(25,26,27)(28,29,30)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNNOOFFFFFFHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;d6;s4;d5;;s6d10;s7;s10d12;d8s9;;d15;s15;s1d17;s16;;s2;s12s20;s11;s13;s18s19;s14s20s21;d19;d20;s23;s23;s23;s24;s24;s24;s3;s4;s5;s6;s7;s8;s9;s10;s15;s16;s17;s21;s21;s22;s22;s25;/rC:1.735,2.0001,0;2.6025,2.4976,0;6.9401,1.9796,0;6.074,1.4796,0;6.946,2.9796,0;.2278,5.8744,0;1.0924,5.3719,0;5.205,1.9848,0;6.0769,3.4848,0;1.0954,7.377,0;.2249,6.8744,0;1.9629,5.8745,0;1.9689,6.8796,0;5.202,2.9899,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;4.3404,4.4925,0;3.47,2.995,0;3.4759,4.995,0;-.6418,7.3732,0;2.8349,7.3796,0;0,2.0104,0;4.3375,3.4925,0;-1.735,2.0001,0;5.2079,4.9899,0;-.1431,8.2399,0;-1.1406,6.5064,0;-1.5086,7.8719,0;3.3349,6.5136,0;2.3349,8.2456,0;3.7009,7.8796,0;7.3724,1.7283,0;6.0733,.9796,0;7.3801,3.2277,0;-.2052,5.6244,0;1.0917,4.8719,0;4.772,1.7348,0;6.0799,3.9848,0;1.094,7.877,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.2213,3.4288,0;3.7187,2.5613,0;3.2246,4.5627,0;3.7272,5.4273,0;0,2.5104,0; |
| Duplicates | CHEMBL5197367 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197367.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197367.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197367.sdf |