| CHEMBL111690_p0 (12763) |
| Formula | C21H24FN3O4 |
| MW | 401.44 |
| InChIKey | FGFAHVLOQQKLNI-LELJVTLKNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 53 |
| Number_Heavy_Atoms | 29 |
| Number_Rings | 4 |
| Number_Bonds | 56 |
| Rotat_Bonds | 4 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 0 |
| 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 | -0.33 |
| logP | 2.9352 |
| PSA | 78.4 |
| MR | 115.886 |
| ABS | 0.55 |
| Solubility | poorly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -139.53621 |
| PM7_Total_Energy_ev | -5107.75717 |
| PM7_Electronic_Energy_ev | -43010.31694 |
| PM7_Dipole_Debye | 9.64069 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.246 |
| PM7_LUMO_Energy_ev | -0.87 |
| PM7_COSMO_Area_square_ang | 385.34 |
| PM7_COSMO_Volue_cubic_ang | 465.18 |
| PM7_Electron_Affinity_ev | 0.87 |
| PM7_Ionization_Energy_ev | 8.246 |
| PM7_Energy_Gap_ev | 7.376 |
| PM7_Global_Hardness_ev | 3.688 |
| PM7_Global_Softness_ev | 0.27114967462039047 |
| PM7_Chemical_Potential_ev | -4.558 |
| PM7_Electronigativity_ev | 4.558 |
| PM7_Back_Donation_Energy_ev | -0.922 |
| PM7_Electrophilicity_ev | 2.8166165943600867 |
| OPENEYE_Name | 3-~{tert}-butyl-7-fluoro-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.0^{5,13}]trideca-2,5(13),6,8,11-pentaene-11-carboxylic acid |
| SMILES | c1c2c3c(c(c1F)N4CCN(CC4)C)OC(=Cn3cc(c2=O)C(=O)O)C(C)(C)C |
| Canonical_SMILES | CN1CCN(CC1)c1c(F)cc2c3c1oc(cn3cc(c2=O)C(=O)O)C(C)(C)C |
| InChI | 1/C21H24FN3O4/c1-21(2,3)15-11-25-10-13(20(27)28)18(26)12-9-14(22)17(19(29-15)16(12)25)24-7-5-23(4)6-8-24/h9-11H,5-8H2,1-4H3,(H,27,28)/f/h27H |
| InChI_3D | 1S/C21H24FN3O4/c1-21(2,3)15-11-25-10-13(20(27)28)18(26)12-9-14(22)17(19(29-15)16(12)25)24-7-5-23(4)6-8-24/h9-11H,5-8H2,1-4H3,(H,27,28) |
| AuxInfo | 1/1/N:17,18,19,20,15,16,13,14,1,7,8,2,10,6,11,3,4,9,5,12,21,29,24,23,22,25,26,28,27/E:(1,2,3)(5,6)(7,8)(27,28)/F:17,18,19,20,15,16,13,14,1,7,8,2,10,6,11,3,4,9,5,12,21,29,24,23,22,25,28,26,27/E:(1,2,3)(5,6)(7,8)/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d3s4;s1d4;;;s2;d7s9;d8;s10;;;s13;s14;;;;;s11s17s18s19;s3s7s8;s4s13s14;s15s16s20;d9;d12;s5s11;s12;s6;s1;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s28;/rC:.8707,-.4993,0;1.7371,0,0;1.7393,1.0052,0;0,1.0089,0;.8707,1.5185,0;;3.4848,1.0014,0;2.6262,2.5061,0;2.6039,-.5053,0;3.4805,-.0074,0;1.7576,3.0193,0;4.3437,-.5123,0;-.8677,2.5063,0;-1.7306,1.0014,0;-1.7396,3.0063,0;-2.6026,1.5014,0;.7771,4.7803,0;2.7769,4.7581,0;1.7881,5.7691,0;-3.4789,3.0037,0;1.777,4.7692,0;2.6132,1.498,0;-.8675,1.5063,0;-2.6114,2.5063,0;2.5983,-1.5053,0;4.338,-1.5123,0;.8761,2.5245,0;5.2125,-.0172,0;-.8653,-.5013,0;.8712,-.9993,0;3.9176,1.2517,0;3.0621,2.7511,0;-.3752,2.4201,0;-.6976,2.9765,0;-2.0505,.6171,0;-1.4074,.6199,0;-1.4186,3.3897,0;-2.0607,3.3896,0;-3.0956,1.5848,0;-2.7713,1.0307,0;.7715,4.2803,0;.7826,5.2802,0;.2771,4.7858,0;2.7825,5.2581,0;2.7714,4.2581,0;3.2769,4.7526,0;1.2881,5.7747,0;2.288,5.7636,0;1.7936,6.2691,0;-3.2301,3.4375,0;-3.7276,2.57,0;-3.9126,3.2524,0;5.6441,-.2696,0; |
| Duplicates | CHEMBL111690_p0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111690_p0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111690_p0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111690_p0.sdf |