| CHEMBL110295_s0 (11125) |
| Formula | C23H21F6NO4 |
| MW | 489.42 |
| InChIKey | XAJQUFSHSHLOKC-VJSLDGLSNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 55 |
| Number_Heavy_Atoms | 34 |
| Number_Rings | 3 |
| Number_Bonds | 57 |
| Rotat_Bonds | 9 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 1 |
| ONatoms | 5 |
| HB_Donor | 1 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 5 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 6.4 |
| logP | 6.9751 |
| PSA | 72.56 |
| MR | 110.731 |
| ABS | 0.55 |
| Solubility | insoluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -397.00666 |
| PM7_Total_Energy_ev | -7269.44295 |
| PM7_Electronic_Energy_ev | -57045.92419 |
| PM7_Dipole_Debye | 3.63163 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.852 |
| PM7_LUMO_Energy_ev | -1.601 |
| PM7_COSMO_Area_square_ang | 433.6 |
| PM7_COSMO_Volue_cubic_ang | 537.61 |
| PM7_Electron_Affinity_ev | 1.601 |
| PM7_Ionization_Energy_ev | 9.852 |
| PM7_Energy_Gap_ev | 8.251 |
| PM7_Global_Hardness_ev | 4.1255 |
| PM7_Global_Softness_ev | 0.24239486122894194 |
| PM7_Chemical_Potential_ev | -5.7265 |
| PM7_Electronigativity_ev | 5.7265 |
| PM7_Back_Donation_Energy_ev | -1.031375 |
| PM7_Electrophilicity_ev | 3.9744033753484427 |
| OPENEYE_Name | (2~{R})-2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-[4-(trifluoromethyl)phenyl]acetic acid |
| SMILES | c1cc(ccc1C(C(=O)O)Oc2c(cc3c(c2CCC)onc3C(F)(F)F)CCC)C(F)(F)F |
| Canonical_SMILES | CCCc1cc2c(c(c1O[C@H](c1ccc(cc1)C(F)(F)F)C(=O)O)CCC)onc2C(F)(F)F |
| InChI | 1/C23H21F6NO4/c1-3-5-13-11-16-19(34-30-20(16)23(27,28)29)15(6-4-2)17(13)33-18(21(31)32)12-7-9-14(10-8-12)22(24,25)26/h7-11,18H,3-6H2,1-2H3,(H,31,32)/f/h31H |
| InChI_3D | 1S/C23H21F6NO4/c1-3-5-13-11-16-19(34-30-20(16)23(27,28)29)15(6-4-2)17(13)33-18(21(31)32)12-7-9-14(10-8-12)22(24,25)26/h7-11,18H,3-6H2,1-2H3,(H,31,32)/t18-/m1/s1 |
| AuxInfo | 1/1/N:15,16,19,20,17,18,1,2,3,4,5,7,9,8,10,6,12,21,11,13,14,22,23,29,30,31,32,33,34,24,25,27,28,26/E:(7,8)(9,10)(24,25,26)(27,28,29)(31,32)/F:15,16,19,20,17,18,1,2,3,4,5,7,9,8,10,6,12,21,11,13,14,22,23,29,30,31,32,33,34,24,27,25,28,26/E:(7,8)(9,10)(24,25,26)(27,28,29)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNOOOOFFFFFFHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;;s6d10;d9s10;s6;;;;s9;s10;s15s17;s16s18;s7s14;s8;s13;d13;d14;s11s24;s14;s12s21;s22;s22;s22;s23;s23;s23;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s27;/rC:-3.771,3.7373,0;-3.766,2.0023,0;-4.7762,3.7344,0;-4.7712,1.9994,0;.868,-.4979,0;1.736,-.0013,0;-3.271,2.8713,0;-5.2814,2.8654,0;;.868,1.5137,0;1.736,1.0058,0;0,1.0058,0;2.6938,-.3126,0;-1.5239,3.8764,0;-2.596,-1.5036,0;2.868,3.2637,0;-.8653,-.5012,0;.868,3.2637,0;-1.7306,-1.0024,0;1.868,3.2637,0;-1.521,2.8764,0;-6.2814,2.8625,0;3.0028,-1.2637,0;3.2858,.5022,0;-2.3914,4.3739,0;2.6938,1.3168,0;-.6593,4.3789,0;-1.5181,1.8764,0;-6.2843,3.8625,0;-6.2785,1.8625,0;-7.2814,2.8596,0;3.9538,-.9547,0;2.0517,-1.5726,0;3.3117,-2.2147,0;-3.5216,4.1707,0;-3.5141,1.5704,0;-5.0262,4.1674,0;-5.0186,1.5649,0;.8677,-.9979,0;-2.8466,-1.071,0;-2.3454,-1.9363,0;-3.0286,-1.7542,0;2.868,3.7637,0;2.868,2.7637,0;3.368,3.2637,0;-.6147,-.9339,0;-1.1159,-.0686,0;.868,3.7637,0;.368,3.2637,0;-1.9813,-.5698,0;-1.48,-1.4351,0;1.868,2.7637,0;1.868,3.7637,0;-1.021,2.8778,0;-.6608,4.8789,0; |
| Duplicates | CHEMBL110295_s0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110295_s0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110295_s0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110295_s0.sdf |