| CHEMBL5192384 (2534757) |
| Formula | C25H22F4N2O3 |
| MW | 474.46 |
| InChIKey | ICJRFPZBMMQAPU-VJSLDGLSNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 56 |
| Number_Heavy_Atoms | 34 |
| Number_Rings | 4 |
| Number_Bonds | 59 |
| Rotat_Bonds | 7 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 0 |
| ONatoms | 5 |
| HB_Donor | 2 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 4 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 5 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 4.01 |
| logP | 5.1136 |
| PSA | 71.45 |
| MR | 117.526 |
| ABS | 0.55 |
| Solubility | insoluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -227.63316 |
| PM7_Total_Energy_ev | -6487.73229 |
| PM7_Electronic_Energy_ev | -51435.89009 |
| PM7_Dipole_Debye | 4.21661 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.294 |
| PM7_LUMO_Energy_ev | -1.211 |
| PM7_COSMO_Area_square_ang | 448.78 |
| PM7_COSMO_Volue_cubic_ang | 539.82 |
| PM7_Electron_Affinity_ev | 1.211 |
| PM7_Ionization_Energy_ev | 9.294 |
| PM7_Energy_Gap_ev | 8.083 |
| PM7_Global_Hardness_ev | 4.0415 |
| PM7_Global_Softness_ev | 0.24743288383026105 |
| PM7_Chemical_Potential_ev | -5.2525 |
| PM7_Electronigativity_ev | 5.2525 |
| PM7_Back_Donation_Energy_ev | -1.010375 |
| PM7_Electrophilicity_ev | 3.413182760113819 |
| OPENEYE_Name | ~{N}-(4-fluorophenyl)-3-[4-[4-(1-hydroxy-1-methyl-ethyl)-6-(trifluoromethyl)-3-pyridyl]phenyl]oxetane-3-carboxamide |
| SMILES | c1cc(ccc1c2cnc(cc2C(C)(C)O)C(F)(F)F)C3(COC3)C(=O)Nc4ccc(cc4)F |
| Canonical_SMILES | Fc1ccc(cc1)NC(=O)C1(COC1)c1ccc(cc1)c1cnc(cc1C(O)(C)C)C(F)(F)F |
| InChI | 1/C25H22F4N2O3/c1-23(2,33)20-11-21(25(27,28)29)30-12-19(20)15-3-5-16(6-4-15)24(13-34-14-24)22(32)31-18-9-7-17(26)8-10-18/h3-12,33H,13-14H2,1-2H3,(H,31,32)/f/h31H |
| InChI_3D | 1S/C25H22F4N2O3/c1-23(2,33)20-11-21(25(27,28)29)30-12-19(20)15-3-5-16(6-4-15)24(13-34-14-24)22(32)31-18-9-7-17(26)8-10-18/h3-12,33H,13-14H2,1-2H3,(H,31,32) |
| AuxInfo | 1/1/N:22,23,1,2,3,4,7,8,5,6,9,10,19,20,11,13,16,15,12,14,17,18,24,21,25,31,32,33,34,26,27,28,30,29/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(27,28,29)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFFFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;s1d2;d10s11;s3d4;d9s12;s5d6;s7d8;s9;;;;s13s18s19s20;;;s14s22s23;s17;s10d17;s15s18;d18;s19s20;s24;s16;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s22;s22;s22;s23;s23;s23;s27;s30;/rC:2.3774,-1.3797,0;3.2471,.1216,0;3.2472,-1.8836,0;4.1169,-.3823,0;9.0141,.1091,0;7.5128,.9788,0;9.518,.9789,0;8.0167,1.8486,0;-.8675,.4975,0;.8675,1.5027,0;2.3818,-.3797,0;.8675,.4975,0;4.1214,-1.3874,0;;8.0141,.1135,0;9.0218,1.8531,0;-.8675,1.5027,0;6.5128,-.7503,0;6.5009,-2.7658,0;5.1344,-3.1298,0;5.6356,-2.2646,0;1,-1,0;-1,-1,0;0,-1,0;-1.735,2.0001,0;0,2.0104,0;7.5128,-.7518,0;6.0141,.1164,0;5.9997,-3.6311,0;0,-2,0;9.5231,2.7184,0;-2.2324,1.1326,0;-1.2376,2.8676,0;-2.6025,2.4976,0;1.9437,-1.6285,0;3.2471,.6216,0;3.245,-2.3836,0;4.5495,-.1316,0;9.2629,-.3246,0;7.0128,.9788,0;10.018,.9767,0;7.766,2.2813,0;-1.3001,.2469,0;1.3012,1.7514,0;6.7515,-2.3332,0;6.9335,-3.0165,0;4.8838,-3.5625,0;4.7018,-2.8792,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;7.7622,-1.1852,0;.433,-2.25,0; |
| Duplicates | CHEMBL5192384 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192384.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192384.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192384.sdf |