| CHEMBL101148_p0_t0 (1228) |
| Formula | C24H24F6N4O |
| MW | 498.48 |
| InChIKey | UVXYGQKELRXDBW-OKPOJWAQNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 59 |
| Number_Heavy_Atoms | 35 |
| Number_Rings | 4 |
| Number_Bonds | 62 |
| Rotat_Bonds | 6 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 3 |
| ONatoms | 5 |
| HB_Donor | 1 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 4 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 5 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 6.07 |
| logP | 6.2637 |
| PSA | 54.04 |
| MR | 119.758 |
| ABS | 0.55 |
| Solubility | insoluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -250.79161 |
| PM7_Total_Energy_ev | -7105.26097 |
| PM7_Electronic_Energy_ev | -60110.11075 |
| PM7_Dipole_Debye | 6.48572 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.798 |
| PM7_LUMO_Energy_ev | -1.068 |
| PM7_COSMO_Area_square_ang | 430.71 |
| PM7_COSMO_Volue_cubic_ang | 560.78 |
| PM7_Electron_Affinity_ev | 1.068 |
| PM7_Ionization_Energy_ev | 8.798 |
| PM7_Energy_Gap_ev | 7.73 |
| PM7_Global_Hardness_ev | 3.865 |
| PM7_Global_Softness_ev | 0.258732212160414 |
| PM7_Chemical_Potential_ev | -4.933 |
| PM7_Electronigativity_ev | 4.933 |
| PM7_Back_Donation_Energy_ev | -0.96625 |
| PM7_Electrophilicity_ev | 3.14805808538163 |
| OPENEYE_Name | (1~{R},2~{S},3~{S})-3-[(1~{R})-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenyl-1-(1~{H}-1,2,4-triazol-3-ylmethyl)piperidine |
| SMILES | c1ccc(cc1)C2C(CCCN2Cc3nc[nH]n3)OC(c4cc(cc(c4)C(F)(F)F)C(F)(F)F)C |
| Canonical_SMILES | C[C@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)O[C@H]1CCCN([C@H]1c1ccccc1)Cc1n[nH]cn1 |
| InChI | 1/C24H24F6N4O/c1-15(17-10-18(23(25,26)27)12-19(11-17)24(28,29)30)35-20-8-5-9-34(13-21-31-14-32-33-21)22(20)16-6-3-2-4-7-16/h2-4,6-7,10-12,14-15,20,22H,5,8-9,13H2,1H3,(H,31,32,33)/f/h32H |
| InChI_3D | 1S/C24H24F6N4O/c1-15(17-10-18(23(25,26)27)12-19(11-17)24(28,29)30)35-20-8-5-9-34(13-21-31-14-32-33-21)22(20)16-6-3-2-4-7-16/h2-4,6-7,10-12,14-15,20,22H,5,8-9,13H2,1H3,(H,31,32,33)/t15-,20+,22+/m1/s1 |
| AuxInfo | 1/1/N:20,1,2,3,15,4,5,16,17,6,7,8,21,9,22,10,11,12,13,19,14,18,23,24,30,31,32,33,34,35,25,27,26,28,29/E:(3,4)(6,7)(10,11)(18,19)(23,24)(25,26,27,28,29,30)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d4s5;d6s7;s6d8;d7s8;;;s15;s15;s10;s16s18;;s14;s11s20;s12;s13;d9s14;d14;s9s26;s17s18s21;s19s22;s23;s23;s23;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s22;s27;/rC:2.1675,5.0312,0;2.8095,4.2645,0;1.1815,4.8643,0;2.462,3.3213,0;.834,3.9211,0;5.2043,.3794,0;4.9072,2.0889,0;6.5362,1.4915,0;-.5006,7.0486,0;1.4725,3.1448,0;4.5612,1.1451,0;6.1901,.5478,0;5.8965,2.2668,0;0,5.5104,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.0101,-.1421,0;0,3.7604,0;2.8375,.8429,0;6.8299,-.2208,0;6.2408,3.2057,0;-.8109,6.0981,0;.811,6.0981,0;.4998,7.0533,0;0,2.0104,0;1.8525,.6702,0;7.5984,.4191,0;6.0614,-.8606,0;7.4697,-.9893,0;5.3019,3.55,0;7.1797,2.8614,0;6.5851,4.1446,0;2.3404,5.5004,0;3.3022,4.3501,0;.8622,5.2491,0;2.783,2.9379,0;.341,3.8377,0;5.0322,-.0901,0;4.5856,2.4717,0;7.029,1.5757,0;-.7951,7.4527,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;3.5026,-.0557,0;2.5177,-.2284,0;3.0965,-.6346,0;.5,3.7604,0;-.5,3.7604,0;2.7511,1.3354,0;.7926,7.4586,0; |
| Duplicates | CHEMBL101148_p0_t0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101148_p0_t0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101148_p0_t0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101148_p0_t0.sdf |