| CHEMBL5188055_s0_p0 (2529992) |
| Formula | C21H18F6N2O3 |
| MW | 460.38 |
| InChIKey | MAEAOXNQFLFDTM-LBOYIXSDNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 50 |
| Number_Heavy_Atoms | 32 |
| Number_Rings | 4 |
| Number_Bonds | 53 |
| Rotat_Bonds | 4 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 1 |
| ONatoms | 5 |
| HB_Donor | 2 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 5 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 4.81 |
| logP | 4.6834 |
| PSA | 61.8 |
| MR | 107.945 |
| ABS | 0.55 |
| Solubility | insoluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -378.7943 |
| PM7_Total_Energy_ev | -6875.61225 |
| PM7_Electronic_Energy_ev | -52140.13387 |
| PM7_Dipole_Debye | 3.70488 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.381 |
| PM7_LUMO_Energy_ev | -1.049 |
| PM7_COSMO_Area_square_ang | 397.43 |
| PM7_COSMO_Volue_cubic_ang | 481.3 |
| PM7_Electron_Affinity_ev | 1.049 |
| PM7_Ionization_Energy_ev | 9.381 |
| PM7_Energy_Gap_ev | 8.332 |
| PM7_Global_Hardness_ev | 4.166 |
| PM7_Global_Softness_ev | 0.2400384061449832 |
| PM7_Chemical_Potential_ev | -5.215 |
| PM7_Electronigativity_ev | 5.215 |
| PM7_Back_Donation_Energy_ev | -1.0415 |
| PM7_Electrophilicity_ev | 3.2640692510801728 |
| OPENEYE_Name | (3~{S})-3-(4-hydroxyphenyl)-3-[4-(trifluoromethoxy)-1-piperidyl]-7-(trifluoromethyl)indolin-2-one |
| SMILES | c1cc2c(c(c1)C(F)(F)F)NC(=O)C2(c3ccc(cc3)O)N4CCC(CC4)OC(F)(F)F |
| Canonical_SMILES | Oc1ccc(cc1)[C@@]1(N2CC[C@H](CC2)OC(F)(F)F)C(=O)Nc2c1cccc2C(F)(F)F |
| InChI | 1/C21H18F6N2O3/c22-20(23,24)16-3-1-2-15-17(16)28-18(31)19(15,12-4-6-13(30)7-5-12)29-10-8-14(9-11-29)32-21(25,26)27/h1-7,14,30H,8-11H2,(H,28,31)/f/h28H |
| InChI_3D | 1S/C21H18F6N2O3/c22-20(23,24)16-3-1-2-15-17(16)28-18(31)19(15,12-4-6-13(30)7-5-12)29-10-8-14(9-11-29)32-21(25,26)27/h1-7,14,30H,8-11H2,(H,28,31)/t19-/m0/s1 |
| AuxInfo | 1/1/N:1,2,5,3,4,6,7,14,15,16,17,8,12,18,9,10,11,13,19,20,21,27,28,29,30,31,32,22,23,25,24,26/E:(4,5)(6,7)(8,9)(10,11)(22,23,24)(25,26,27)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCNNOOOFFFFFFHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s3d4;s2;d5;d9s10;s6d7;;;;s14;s15;s14s15;s8s9s13;s10;;s11s13;s16s17s19;d13;s12;s18s21;s20;s20;s20;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s22;s25;/rC:;.868,-.4978,0;2.572,-2.7185,0;.9871,-2.0127,0;0,1.0058,0;2.1631,-3.6368,0;.5781,-2.931,0;1.9819,-1.9112,0;1.736,-.0012,0;.868,1.5138,0;1.736,1.0058,0;1.1641,-3.7477,0;3.2858,.5023,0;5.0857,-2.6953,0;5.9533,-1.1928,0;4.2152,-2.1927,0;5.0828,-.6902,0;5.9503,-2.1928,0;2.6938,-.3125,0;.868,2.5138,0;8.659,-1.718,0;2.6938,1.3169,0;4.2093,-1.1876,0;4.2858,.5024,0;.7573,-4.6612,0;7.6741,-1.8907,0;-.132,2.5138,0;1.868,2.5138,0;.868,3.5138,0;8.4864,-.733,0;8.8317,-2.703,0;9.644,-1.5453,0;-.4327,-.2506,0;.8677,-.9978,0;3.0692,-2.6656,0;.6938,-1.6078,0;-.4337,1.2545,0;2.4582,-4.0405,0;.0807,-2.9818,0;5.4078,-3.0777,0;4.7647,-3.0786,0;6.1248,-.7231,0;6.4455,-1.2806,0;4.0451,-2.6629,0;3.7225,-2.1078,0;4.7629,-.3059,0;5.4049,-.3078,0;6.1218,-2.6625,0;2.8483,1.7924,0;1.0512,-5.0658,0; |
| Duplicates | CHEMBL5188055_s0_p0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188055_s0_p0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188055_s0_p0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188055_s0_p0.sdf |