| CHEMBL107899_s0_t0 (8454) |
| Formula | C24H26F3NO4 |
| MW | 449.47 |
| InChIKey | OJWOUYDSORQFOY-PKRZOPRNNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 58 |
| Number_Heavy_Atoms | 32 |
| Number_Rings | 3 |
| Number_Bonds | 60 |
| Rotat_Bonds | 9 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 1 |
| ONatoms | 5 |
| HB_Donor | 1 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 5 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 4.72 |
| logP | 5.063 |
| PSA | 60.81 |
| MR | 114.292 |
| ABS | 0.55 |
| Solubility | insoluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -205.01364 |
| PM7_Total_Energy_ev | -6060.84712 |
| PM7_Electronic_Energy_ev | -51907.92753 |
| PM7_Dipole_Debye | 6.52576 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.823 |
| PM7_LUMO_Energy_ev | -0.604 |
| PM7_COSMO_Area_square_ang | 428.92 |
| PM7_COSMO_Volue_cubic_ang | 539.57 |
| PM7_Electron_Affinity_ev | 0.604 |
| PM7_Ionization_Energy_ev | 8.823 |
| PM7_Energy_Gap_ev | 8.219 |
| PM7_Global_Hardness_ev | 4.1095 |
| PM7_Global_Softness_ev | 0.24333860566978952 |
| PM7_Chemical_Potential_ev | -4.7135 |
| PM7_Electronigativity_ev | 4.7135 |
| PM7_Back_Donation_Energy_ev | -1.027375 |
| PM7_Electrophilicity_ev | 2.703136908383015 |
| OPENEYE_Name | 3-[(1~{S})-3-cyclopropyl-1-[(3,5-dimethoxyphenyl)methoxy]-1-(trifluoromethyl)prop-2-ynyl]-5-ethyl-6-methyl-pyridin-2-ol |
| SMILES | C(#CC(c1cc(c(nc1O)C)CC)(C(F)(F)F)OCc2cc(cc(c2)OC)OC)C3CC3 |
| Canonical_SMILES | COc1cc(CO[C@](C(F)(F)F)(c2cc(CC)c(nc2O)C)C#CC2CC2)cc(c1)OC |
| InChI | 1/C24H26F3NO4/c1-5-18-12-21(22(29)28-15(18)2)23(24(25,26)27,9-8-16-6-7-16)32-14-17-10-19(30-3)13-20(11-17)31-4/h10-13,16H,5-7,14H2,1-4H3,(H,28,29)/f/h29H |
| InChI_3D | 1S/C24H26F3NO4/c1-5-18-12-21(22(29)28-15(18)2)23(24(25,26)27,9-8-16-6-7-16)32-14-17-10-19(30-3)13-20(11-17)31-4/h10-13,16H,5-7,14H2,1-4H3,(H,28,29)/t23-/m0/s1 |
| AuxInfo | 1/1/N:18,17,19,20,21,14,15,1,2,4,5,3,6,22,12,16,9,7,10,11,8,13,23,24,30,31,32,25,26,27,28,29/E:(3,4)(6,7)(10,11)(19,20)(25,26,27)(30,31)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;;d3;s3;d4s5;s4d6;d5s6;s7;d8;;s14;s1s14s15;s12;;;;s7s18;s9;s2s8;s23;d12s13;s13;s10s19;s11s20;s22s23;s24;s24;s24;s3;s4;s5;s6;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s26;/rC:2.7353,1.7268,0;2.2341,.8615,0;;.7265,-3.4672,0;-.7762,-2.5997,0;-.7762,-4.3347,0;-.8675,.4975,0;.8675,.4975,0;.229,-2.5997,0;.229,-4.3347,0;-1.2839,-3.4672,0;-.8675,1.5027,0;.8675,1.5027,0;4.1778,2.2488,0;4.0059,3.2339,0;3.2366,2.5921,0;-1.735,2.0001,0;-2.5981,-.505,0;.2315,-6.0667,0;-2.7839,-2.6011,0;-1.7328,-.0038,0;.7303,-1.7344,0;1.7328,-.0038,0;2.5981,-.505,0;0,2.0104,0;1.735,2.0001,0;.7303,-5.2,0;-2.2839,-3.4672,0;1.2315,-.8691,0;2.0968,-1.3703,0;3.0994,.3603,0;3.4634,-1.0063,0;0,-.5,0;1.2265,-3.4672,0;-1.0249,-2.1659,0;-1.0249,-4.7684,0;4.6778,2.2481,0;4.0904,1.7565,0;3.757,3.6676,0;4.4761,3.4039,0;2.8542,2.9144,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-2.3475,-.9377,0;-2.8487,-.0724,0;-3.0307,-.7556,0;-.2018,-5.8173,0;.6649,-6.3161,0;-.0178,-6.5001,0;-2.3509,-2.3511,0;-3.2169,-2.8511,0;-3.0339,-2.1681,0;-1.4822,-.4364,0;-1.9834,.4289,0;1.1629,-1.985,0;.2976,-1.4837,0;1.7365,2.5001,0; |
| Duplicates | CHEMBL107899_s0_t0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107899_s0_t0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107899_s0_t0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107899_s0_t0.sdf |