| CHEMBL5187433 (2529346) |
| Formula | C26H27FN4O4 |
| MW | 478.52 |
| InChIKey | GBIQEYYBFBGNOZ-LKHHGCNMNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 62 |
| Number_Heavy_Atoms | 35 |
| Number_Rings | 3 |
| Number_Bonds | 64 |
| Rotat_Bonds | 13 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 8 |
| HB_Donor | 3 |
| HB_Acceptor | 4 |
| OpenEye_HB_Donors | 3 |
| OpenEye_HB_Acceptors | 4 |
| Lipinski_HB_Donors | 3 |
| Lipinski_HB_Acceptors | 8 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 3.13 |
| logP | 3.7513 |
| PSA | 101.98 |
| MR | 129.013 |
| ABS | 0.55 |
| Solubility | poorly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -100.53244 |
| PM7_Total_Energy_ev | -5947.89353 |
| PM7_Electronic_Energy_ev | -53296.88668 |
| PM7_Dipole_Debye | 10.48163 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.219 |
| PM7_LUMO_Energy_ev | -0.901 |
| PM7_COSMO_Area_square_ang | 455.6 |
| PM7_COSMO_Volue_cubic_ang | 573.86 |
| PM7_Electron_Affinity_ev | 0.901 |
| PM7_Ionization_Energy_ev | 8.219 |
| PM7_Energy_Gap_ev | 7.318 |
| PM7_Global_Hardness_ev | 3.659 |
| PM7_Global_Softness_ev | 0.2732987154960372 |
| PM7_Chemical_Potential_ev | -4.56 |
| PM7_Electronigativity_ev | 4.56 |
| PM7_Back_Donation_Energy_ev | -0.91475 |
| PM7_Electrophilicity_ev | 2.8414320852691994 |
| OPENEYE_Name | ~{N}-[2-(benzylamino)-2-oxo-ethyl]-4-(dimethylamino)-~{N}-[[2-fluoro-4-(hydroxycarbamoyl)phenyl]methyl]benzamide |
| SMILES | c1ccc(cc1)CNC(=O)CN(C(=O)c2ccc(cc2)N(C)C)Cc3ccc(cc3F)C(=O)NO |
| Canonical_SMILES | ONC(=O)c1ccc(c(c1)F)CN(C(=O)c1ccc(cc1)N(C)C)CC(=O)NCc1ccccc1 |
| InChI | 1/C26H27FN4O4/c1-30(2)22-12-10-19(11-13-22)26(34)31(17-24(32)28-15-18-6-4-3-5-7-18)16-21-9-8-20(14-23(21)27)25(33)29-35/h3-14,35H,15-17H2,1-2H3,(H,28,32)(H,29,33)/f/h28-29H |
| InChI_3D | 1S/C26H27FN4O4/c1-30(2)22-12-10-19(11-13-22)26(34)31(17-24(32)28-15-18-6-4-3-5-7-18)16-21-9-8-20(14-23(21)27)25(33)29-35/h3-14,35H,15-17H2,1-2H3,(H,28,32)(H,29,33) |
| AuxInfo | 1/1/N:22,23,1,2,3,7,8,4,9,5,6,10,11,12,24,25,26,15,13,14,16,17,18,21,20,19,35,28,27,29,30,33,32,31,34/E:(1,2)(4,5)(6,7)(10,11)(12,13)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;d5;s6;;s5d6;s4d12;d7s8;s9;s10d11;s12d16;s13;s14;;;;s15;s16;s21;s20;s21s24;s17s22s23;s19s25s26;d19;d20;d21;s27;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s34;/rC:;-.8675,.4975,0;.8675,.4975,0;1.7291,9.0157,0;-2.5996,8.5079,0;-.8646,8.5079,0;-.8675,1.5027,0;.8675,1.5027,0;.8631,8.5156,0;-2.5996,9.5131,0;-.8646,9.5131,0;2.601,7.5155,0;-1.7321,8.0104,0;2.5981,8.5207,0;0,2.0104,0;.866,7.5104,0;-1.7321,10.0208,0;1.735,7.0053,0;-1.7321,7.0104,0;3.4619,9.0245,0;-.866,4.5104,0;-2.5981,11.5208,0;-.866,11.5208,0;0,3.0104,0;0,7.0104,0;-.866,5.5104,0;4.3301,8.5283,0;0,4.0104,0;-1.7321,11.0208,0;-.866,6.5104,0;-2.5981,6.5104,0;3.4575,10.0245,0;-1.7321,4.0104,0;5.1939,9.0321,0;1.738,6.0053,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.7276,9.5157,0;-3.0322,8.2573,0;-.4319,8.2573,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4297,8.7649,0;-3.0333,9.7618,0;-.4308,9.7618,0;3.0355,7.2681,0;-2.8481,11.0878,0;-2.3481,11.9538,0;-3.0311,11.7708,0;-1.116,11.9538,0;-.616,11.0878,0;-.433,11.7708,0;-.5,3.0104,0;.5,3.0104,0;.25,6.5774,0;-.25,7.4434,0;-1.366,5.5104,0;-.366,5.5104,0;4.3323,8.0283,0;.433,4.2604,0;5.628,8.7841,0; |
| Duplicates | CHEMBL5187433 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187433.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187433.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187433.sdf |