| CHEMBL5195177 (2537858) |
| Formula | C21H18F4N6O |
| MW | 446.41 |
| InChIKey | LZCHNGQQCCVPJH-HXTKINSTNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 50 |
| Number_Heavy_Atoms | 32 |
| Number_Rings | 5 |
| Number_Bonds | 54 |
| Rotat_Bonds | 5 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 1 |
| ONatoms | 7 |
| HB_Donor | 1 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 7 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 4.1 |
| logP | 4.6061 |
| PSA | 71.34 |
| MR | 111.146 |
| ABS | 0.55 |
| Solubility | insoluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -75.55789 |
| PM7_Total_Energy_ev | -6094.69692 |
| PM7_Electronic_Energy_ev | -49533.74288 |
| PM7_Dipole_Debye | 7.96134 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.108 |
| PM7_LUMO_Energy_ev | -0.546 |
| PM7_COSMO_Area_square_ang | 395.91 |
| PM7_COSMO_Volue_cubic_ang | 488.85 |
| PM7_Electron_Affinity_ev | 0.546 |
| PM7_Ionization_Energy_ev | 8.108 |
| PM7_Energy_Gap_ev | 7.562 |
| PM7_Global_Hardness_ev | 3.781 |
| PM7_Global_Softness_ev | 0.2644802962179318 |
| PM7_Chemical_Potential_ev | -4.327 |
| PM7_Electronigativity_ev | 4.327 |
| PM7_Back_Donation_Energy_ev | -0.94525 |
| PM7_Electrophilicity_ev | 2.4759229039936526 |
| OPENEYE_Name | 5-[(2~{R})-2-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-1-yl]-3-(1~{H}-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine |
| SMILES | c1cc(cc(c1OCC(F)(F)F)C2CCCN2c3ccn4c(n3)c(cn4)c5cn[nH]c5)F |
| Canonical_SMILES | Fc1ccc(c(c1)[C@H]1CCCN1c1ccn2c(n1)c(cn2)c1c[nH]nc1)OCC(F)(F)F |
| InChI | 1/C21H18F4N6O/c22-14-3-4-18(32-12-21(23,24)25)15(8-14)17-2-1-6-30(17)19-5-7-31-20(29-19)16(11-28-31)13-9-26-27-10-13/h3-5,7-11,17H,1-2,6,12H2,(H,26,27)/f/h26H |
| InChI_3D | 1S/C21H18F4N6O/c22-14-3-4-18(32-12-21(23,24)25)15(8-14)17-2-1-6-30(17)19-5-7-31-20(29-19)16(11-28-31)13-9-26-27-10-13/h3-5,7-11,17H,1-2,6,12H2,(H,26,27)/t17-/m1/s1 |
| AuxInfo | 1/1/N:16,17,2,1,13,18,14,3,4,6,5,20,7,11,9,8,19,10,15,12,21,29,30,31,32,22,25,23,24,27,26,28/E:(9,10)(23,24,25)(26,27)/F:16,17,2,1,13,18,14,3,6,4,5,20,7,11,9,8,19,10,15,12,21,29,30,31,32,25,22,23,24,27,26,28/E:(23,24,25)/rA:50cCCCCCCCCCCCCCCCCCCCCCNNNNNNOFFFFHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s4d6;s5s7;s3;s1d9;s2d3;d8;;d13;s13;;s16;s16;s9s17;;s20;d4;d5;s12d15;s6s22;s12s14s23;s15s18s19;s10s20;s11;s21;s21;s21;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s17;s17;s18;s18;s19;s20;s20;s25;/rC:-3.9158,1.5033,0;-4.8327,1.0915,0;-4.122,-.4913,0;2.416,-3.0792,0;3.2858,-.5036,0;3.9548,-2.5802,0;3.0028,-2.2695,0;2.6938,-1.3184,0;-3.205,-.0795,0;-3.1065,.9157,0;-4.9405,.0921,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;-1.9473,-2.7152,0;-2.4506,-1.8493,0;-.9704,-2.5019,0;-1.7844,-1.1015,0;-2.093,2.3202,0;-1.9917,3.3151,0;3.0002,-3.8913,0;2.6938,.311,0;.868,-1.5037,0;3.9559,-3.5818,0;1.736,0,0;-.8653,-1.507,0;-2.1943,1.3254,0;-5.8527,-.3176,0;-2.9865,3.4164,0;-.9968,3.2138,0;-1.8903,4.31,0;-3.8644,2.0006,0;-5.2373,1.3852,0;-4.1712,-.9888,0;1.916,-3.0783,0;3.7858,-.5036,0;4.3594,-2.2864,0;-.4337,.2487,0;.868,1.0079,0;-2.4033,-2.9203,0;-1.7906,-3.19,0;-2.7869,-1.4793,0;-2.854,-2.1447,0;-.9164,-2.9989,0;-.4704,-2.5011,0;-1.5361,-.6675,0;-1.5956,2.2696,0;-2.5904,2.3709,0;4.3604,-3.8757,0; |
| Duplicates | CHEMBL5195177 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195177.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195177.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195177.sdf |