| CHEMBL5187494 (2529415) |
| Formula | C21H19F2N5O3 |
| MW | 427.41 |
| InChIKey | ICTNYWGGUPZGAK-SREBMQDQNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 50 |
| Number_Heavy_Atoms | 31 |
| Number_Rings | 5 |
| Number_Bonds | 54 |
| Rotat_Bonds | 5 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 0 |
| ONatoms | 8 |
| HB_Donor | 1 |
| HB_Acceptor | 5 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 4 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 8 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -0.85 |
| logP | 2.5594 |
| PSA | 91.56 |
| MR | 115.933 |
| ABS | 0.55 |
| Solubility | insoluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -78.87954 |
| PM7_Total_Energy_ev | -5581.72328 |
| PM7_Electronic_Energy_ev | -43151.47687 |
| PM7_Dipole_Debye | 7.59587 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.704 |
| PM7_LUMO_Energy_ev | -0.847 |
| PM7_COSMO_Area_square_ang | 409.51 |
| PM7_COSMO_Volue_cubic_ang | 469.64 |
| PM7_Electron_Affinity_ev | 0.847 |
| PM7_Ionization_Energy_ev | 8.704 |
| PM7_Energy_Gap_ev | 7.857 |
| PM7_Global_Hardness_ev | 3.9285 |
| PM7_Global_Softness_ev | 0.2545500827287769 |
| PM7_Chemical_Potential_ev | -4.7755 |
| PM7_Electronigativity_ev | 4.7755 |
| PM7_Back_Donation_Energy_ev | -0.982125 |
| PM7_Electrophilicity_ev | 2.9025582601501845 |
| OPENEYE_Name | 1-cyclopropyl-6-fluoro-7-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-4-oxo-quinoline-3-carboxylic acid |
| SMILES | c1c2c(cc(c1F)N3CCN(CC3)c4ncc(cn4)F)n(cc(c2=O)C(=O)O)C5CC5 |
| Canonical_SMILES | OC(=O)c1cn(C2CC2)c2c(c1=O)cc(c(c2)N1CCN(CC1)c1ncc(cn1)F)F |
| InChI | 1/C21H19F2N5O3/c22-12-9-24-21(25-10-12)27-5-3-26(4-6-27)18-8-17-14(7-16(18)23)19(29)15(20(30)31)11-28(17)13-1-2-13/h7-11,13H,1-6H2,(H,30,31)/f/h30H |
| InChI_3D | 1S/C21H19F2N5O3/c22-12-9-24-21(25-10-12)27-5-3-26(4-6-27)18-8-17-14(7-16(18)23)19(29)15(20(30)31)11-28(17)13-1-2-13/h7-11,13H,1-6H2,(H,30,31) |
| AuxInfo | 1/1/N:15,16,17,18,19,20,1,2,3,4,11,9,21,5,13,8,6,7,12,14,10,31,30,22,23,25,26,24,27,28,29/E:(1,2)(3,4)(5,6)(9,10)(24,25)(30,31)/F:15,16,17,18,19,20,1,2,3,4,11,9,21,5,13,8,6,7,12,14,10,31,30,22,23,25,26,24,27,29,28/E:(1,2)(3,4)(5,6)(9,10)(24,25)/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s5;s2;s1d7;d3s4;;;s5;d11s12;s13;;s15;;;s17;s18;s15s16;s3d10;d4s10;s6s11s21;s7s17s18;s10s19s20;d12;d14;s14;s8;s9;s1;s2;s3;s4;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s29;/rC:.8707,-.4993,0;.8707,1.5185,0;-4.355,4.501,0;-5.2139,2.9934,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;;-5.2225,3.9934,0;-3.4789,3.0037,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;3.6046,3.4343,0;2.9644,4.2025,0;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;2.6176,3.2625,0;-3.4789,4.0087,0;-4.3463,2.4961,0;2.6125,1.5125,0;-.8675,1.5063,0;-2.6114,2.5063,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8653,-.5013,0;-6.0921,4.4871,0;.8712,-.9993,0;.8707,2.0185,0;-4.3594,5.001,0;-5.6454,2.7409,0;3.9191,1.2491,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-1.4074,.6199,0;-2.0505,.6171,0;-.6976,2.9765,0;-.3752,2.4201,0;-2.7713,1.0307,0;-3.0956,1.5848,0;-2.0607,3.3896,0;-1.4186,3.3897,0;2.1255,3.3511,0;5.6441,-.2695,0; |
| Duplicates | CHEMBL5187494 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187494.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187494.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187494.sdf |