| CHEMBL5193941 (2536501) |
| Formula | C21H17F6N5O3S |
| MW | 533.46 |
| InChIKey | NKWCYKRHALIWSJ-DFLUKEIKNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 53 |
| Number_Heavy_Atoms | 36 |
| Number_Rings | 3 |
| Number_Bonds | 55 |
| Rotat_Bonds | 6 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 0 |
| ONatoms | 8 |
| HB_Donor | 1 |
| HB_Acceptor | 5 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 5 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 8 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 3.52 |
| logP | 5.643 |
| PSA | 119.56 |
| MR | 118.013 |
| ABS | 0.55 |
| Solubility | insoluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -311.64253 |
| PM7_Total_Energy_ev | -7596.03458 |
| PM7_Electronic_Energy_ev | -60101.28978 |
| PM7_Dipole_Debye | 4.73605 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.536 |
| PM7_LUMO_Energy_ev | -1.72 |
| PM7_COSMO_Area_square_ang | 445.6 |
| PM7_COSMO_Volue_cubic_ang | 556.49 |
| PM7_Electron_Affinity_ev | 1.72 |
| PM7_Ionization_Energy_ev | 9.536 |
| PM7_Energy_Gap_ev | 7.816 |
| PM7_Global_Hardness_ev | 3.908 |
| PM7_Global_Softness_ev | 0.25588536335721596 |
| PM7_Chemical_Potential_ev | -5.628 |
| PM7_Electronigativity_ev | 5.628 |
| PM7_Back_Donation_Energy_ev | -0.977 |
| PM7_Electrophilicity_ev | 4.052505629477994 |
| OPENEYE_Name | (~{E})-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[4-[methyl(methylsulfonyl)amino]phenyl]prop-2-enamide |
| SMILES | c1cc(ccc1C(=Cn2cnc(n2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)C(=O)N)N(C)S(=O)(=O)C |
| Canonical_SMILES | CN(S(=O)(=O)C)c1ccc(cc1)/C(=Cn1cnc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)/C(=O)N |
| InChI | 1/C21H17F6N5O3S/c1-31(36(2,34)35)16-5-3-12(4-6-16)17(18(28)33)10-32-11-29-19(30-32)13-7-14(20(22,23)24)9-15(8-13)21(25,26)27/h3-11H,1-2H3,(H2,28,33)/f/h28H2 |
| InChI_3D | 1S/C21H17F6N5O3S/c1-31(36(2,34)35)16-5-3-12(4-6-16)17(18(28)33)10-32-11-29-19(30-32)13-7-14(20(22,23)24)9-15(8-13)21(25,26)27/h3-11H,1-2H3,(H2,28,33)/b17-10+ |
| AuxInfo | 1/1/N:18,19,1,2,3,4,5,6,7,15,8,10,9,11,12,13,16,17,14,20,21,30,31,32,33,34,35,25,22,23,26,24,27,28,29,36/E:(3,4)(5,6)(7,8)(14,15)(20,21)(22,23,24,25,26,27)(34,35)/F:m/E:m/CRV:36.6/rA:53cCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFFFFSHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;d5s6;s1d2;s5d7;d6s7;s3d4;s9;;s10w15;s16;;;s11;s12;d8s14;d14;s8s15s23;s17;s13s18;d17;;;s20;s20;s20;s21;s21;s21;s19s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s15;s18;s18;s18;s19;s19;s19;s25;s25;/rC:.8001,4.3383,0;2.5351,4.3409,0;.7986,5.3435,0;2.5336,5.3461,0;1.4883,-2.6752,0;2.8948,-1.6591,0;3.0715,-3.3851,0;;1.8948,-1.7615,0;1.6684,3.8421,0;2.0716,-3.4875,0;3.4882,-2.4704,0;1.6653,5.8525,0;1.308,-.9518,0;.8058,1.5908,0;1.671,2.0921,0;2.5378,1.5934,0;.7958,8.1012,0;3.3931,8.6052,0;1.6611,-4.3994,0;4.483,-2.3685,0;.3065,-.9518,0;1.6198,0,0;.8073,.5908,0;3.4031,2.0948,0;1.6626,7.6025,0;2.5393,.5934,0;3.0292,7.2386,0;2.0265,8.9691,0;2.573,-4.8099,0;.7492,-3.9889,0;1.2506,-5.3112,0;4.3811,-1.3737,0;4.5849,-3.3633,0;5.4778,-2.2666,0;2.5279,8.1038,0;.3678,4.087,0;2.9681,4.091,0;.3644,5.5916,0;2.9669,5.5955,0;.9909,-2.7261,0;3.098,-1.2023,0;3.3632,-3.7912,0;-.4756,.1543,0;.3724,1.8401,0;.5465,7.6678,0;1.0452,8.5346,0;.3624,8.3505,0;3.1425,9.0378,0;3.6438,8.1725,0;3.8258,8.8558,0;3.4023,2.5948,0;3.8365,1.8454,0; |
| Duplicates | CHEMBL5193941 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193941.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193941.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193941.sdf |