| CHEMBL5193667_s0_t1 (2536186) |
| Formula | C21H14ClF6N5O4 |
| MW | 549.82 |
| InChIKey | BWADUHCJMNMGEY-PKRZOPRNNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 51 |
| Number_Heavy_Atoms | 37 |
| Number_Rings | 4 |
| Number_Bonds | 54 |
| Rotat_Bonds | 8 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 1 |
| ONatoms | 9 |
| HB_Donor | 1 |
| HB_Acceptor | 4 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 5 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 9 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 4.51 |
| logP | 3.94 |
| PSA | 108.11 |
| MR | 115.295 |
| ABS | 0.55 |
| Solubility | insoluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -302.66178 |
| PM7_Total_Energy_ev | -7938.65922 |
| PM7_Electronic_Energy_ev | -64094.42702 |
| PM7_Dipole_Debye | 1.85286 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.337 |
| PM7_LUMO_Energy_ev | -1.659 |
| PM7_COSMO_Area_square_ang | 444.06 |
| PM7_COSMO_Volue_cubic_ang | 542.69 |
| PM7_Electron_Affinity_ev | 1.659 |
| PM7_Ionization_Energy_ev | 9.337 |
| PM7_Energy_Gap_ev | 7.678 |
| PM7_Global_Hardness_ev | 3.839 |
| PM7_Global_Softness_ev | 0.26048450117218025 |
| PM7_Chemical_Potential_ev | -5.498 |
| PM7_Electronigativity_ev | 5.498 |
| PM7_Back_Donation_Energy_ev | -0.95975 |
| PM7_Electrophilicity_ev | 3.9369632716853347 |
| OPENEYE_Name | ~{N}-(2-chloro-6-fluoro-phenyl)-6-(4-ethyl-3-formyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-[(1~{S})-2,2,3,3-tetrafluorocyclobutoxy]pyridine-3-carboxamide |
| SMILES | c1cc(c(c(c1)Cl)NC(=O)c2cc(c(nc2OC3CC(C3(F)F)(F)F)n4c(=O)n(c(n4)C=O)CC)F)F |
| Canonical_SMILES | CCn1c(C=O)nn(c1=O)c1nc(O[C@H]2CC(C2(F)F)(F)F)c(cc1F)C(=O)Nc1c(F)cccc1Cl |
| InChI | 1/C21H14ClF6N5O4/c1-2-32-14(8-34)31-33(19(32)36)16-12(24)6-9(17(35)29-15-10(22)4-3-5-11(15)23)18(30-16)37-13-7-20(25,26)21(13,27)28/h3-6,8,13H,2,7H2,1H3,(H,29,35)/f/h29H |
| InChI_3D | 1S/C21H14ClF6N5O4/c1-2-32-14(8-34)31-33(19(32)36)16-12(24)6-9(17(35)29-15-10(22)4-3-5-11(15)23)18(30-16)37-13-7-20(25,26)21(13,27)28/h3-6,8,13H,2,7H2,1H3,(H,29,35)/t13-/m0/s1 |
| AuxInfo | 1/1/N:19,21,1,3,2,4,15,20,5,9,7,8,16,12,6,10,14,11,13,17,18,37,31,32,33,34,35,36,26,22,23,25,24,29,28,27,30/E:(25,26)(27,28)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFFFFFClHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2d6;s4;d3s6;d8;s5;;;s5;;s15;s15;s16s17;;s12;s19;s10d11;d12;s10s13s23;s12s13s21;s6s14;d13;d14;d20;s11s16;s7;s8;s17;s17;s18;s18;s9;s1;s2;s3;s4;s15;s15;s16;s19;s19;s19;s20;s21;s21;s26;/rC:-4.3272,-2.5178,0;-3.4575,-3.0115,0;-4.3316,-1.5126,0;;-.8675,.4975,0;-2.5966,-1.505,0;-2.5922,-2.5102,0;.8675,.4975,0;-3.4664,-1.0011,0;.8675,1.5027,0;-.8675,1.5027,0;2.826,3.2002,0;2.6485,1.5923,0;-1.7328,-.0038,0;-2.7379,2.9972,0;-1.7379,3.0001,0;-2.7409,3.9972,0;-1.7409,4.0001,0;5.3106,2.1101,0;3.2379,4.1114,0;4.3167,2.2203,0;0,2.0104,0;1.8449,2.9987,0;1.735,2.0001,0;3.3228,2.3306,0;-1.7313,-1.0038,0;2.8524,.6133,0;-2.5995,.495,0;4.233,4.2103,0;-1.735,2.0001,0;-1.7247,-3.0076,0;1.7328,-.0038,0;-2.7438,4.9972,0;-3.7409,3.9942,0;-.7409,4.0031,0;-1.7438,5.0001,0;-3.4708,-.0011,0;-4.7587,-2.7704,0;-3.4553,-3.5115,0;-4.7665,-1.2658,0;0,-.5,0;-3.2379,2.9957,0;-2.7365,2.4972,0;-1.2379,3.0016,0;5.3658,2.607,0;5.2555,1.6131,0;5.8076,2.0549,0;2.9463,4.5176,0;4.2616,1.7234,0;4.3719,2.7173,0;-1.298,-1.2531,0; |
| Duplicates | CHEMBL5193667_s0_t1 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193667_s0_t1.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193667_s0_t1.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193667_s0_t1.sdf |