| CHEMBL5195945 (2538694) |
| Formula | C28H26FN7O3 |
| MW | 527.56 |
| InChIKey | QTEIEFCDHKXATA-ZYMSVLFVNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 65 |
| Number_Heavy_Atoms | 39 |
| Number_Rings | 5 |
| Number_Bonds | 69 |
| Rotat_Bonds | 7 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 10 |
| HB_Donor | 2 |
| HB_Acceptor | 6 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 7 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 10 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 2.59 |
| logP | 3.6819 |
| PSA | 127.82 |
| MR | 146.583 |
| ABS | 0.55 |
| Solubility | poorly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -17.32705 |
| PM7_Total_Energy_ev | -6443.3058 |
| PM7_Electronic_Energy_ev | -60071.70469 |
| PM7_Dipole_Debye | 7.83681 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.315 |
| PM7_LUMO_Energy_ev | -1.279 |
| PM7_COSMO_Area_square_ang | 507.46 |
| PM7_COSMO_Volue_cubic_ang | 599.22 |
| PM7_Electron_Affinity_ev | 1.279 |
| PM7_Ionization_Energy_ev | 8.315 |
| PM7_Energy_Gap_ev | 7.036 |
| PM7_Global_Hardness_ev | 3.518 |
| PM7_Global_Softness_ev | 0.28425241614553726 |
| PM7_Chemical_Potential_ev | -4.797 |
| PM7_Electronigativity_ev | 4.797 |
| PM7_Back_Donation_Energy_ev | -0.8795 |
| PM7_Electrophilicity_ev | 3.270495878339966 |
| OPENEYE_Name | 6-~{tert}-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridyl]-2-pyridyl]phthalazin-1-one |
| SMILES | c1cnc(c(c1c2cc(c(=O)n(c2)C)Nc3ccncn3)CO)n4c(=O)c5c(cc(cc5F)C(C)(C)C)cn4 |
| Canonical_SMILES | OCc1c(ccnc1n1ncc2c(c1=O)c(F)cc(c2)C(C)(C)C)c1cn(C)c(=O)c(c1)Nc1ccncn1 |
| InChI | 1/C28H26FN7O3/c1-28(2,3)18-9-16-12-33-36(27(39)24(16)21(29)11-18)25-20(14-37)19(5-8-31-25)17-10-22(26(38)35(4)13-17)34-23-6-7-30-15-32-23/h5-13,15,37H,14H2,1-4H3,(H,30,32,34)/f/h34H |
| InChI_3D | 1S/C28H26FN7O3/c1-28(2,3)18-9-16-12-33-36(27(39)24(16)21(29)11-18)25-20(14-37)19(5-8-31-25)17-10-22(26(38)35(4)13-17)34-23-6-7-30-15-32-23/h5-13,15,37H,14H2,1-4H3,(H,30,32,34) |
| AuxInfo | 1/1/N:23,24,25,26,1,2,6,5,3,17,4,16,18,27,7,9,19,11,8,12,13,21,15,10,14,22,20,28,39,29,30,31,32,35,34,33,38,37,36/E:(1,2,3)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;;s1;d3;s9;s3d4;d8;s4d10;s12;s2;s9;;;s8s17d18;s10;d17;s21;;;;;s12;s11s23s24s25;s6d7;s5d14;s7d15;d16;s14s20s32;s18s22s26;s15s21;d20;d22;s27;s13;s1;s2;s3;s4;s5;s6;s7;s16;s17;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s35;s38;/rC:6.0801,1.4977,0;10.4072,1.9912,0;.8679,-1.5035,0;;5.2109,2.0027,0;10.407,2.9963,0;8.6722,2.996,0;6.0745,.4977,0;1.7371,-1.0057,0;1.7358,0,0;0,-1.0057,0;5.2086,-.0025,0;.8679,.5078,0;4.3394,.5024,0;9.5399,1.4934,0;2.6038,-1.5046,0;7.8073,.4918,0;6.938,-1.0098,0;6.9392,-.0046,0;2.6012,.5067,0;8.6742,-.0067,0;8.673,-1.0119,0;-2.3796,-2.3841,0;-1.0131,-2.7482,0;-2.0155,-1.0175,0;7.8036,-2.5186,0;5.2064,-1.7525,0;-1.5143,-1.8829,0;9.5394,3.5036,0;4.3362,1.5076,0;8.6724,1.9909,0;3.4748,-1.0035,0;3.4735,.0022,0;7.8048,-1.5186,0;9.5401,.4934,0;2.5985,1.5067,0;9.5398,-1.5105,0;5.2052,-2.7525,0;.8679,1.5078,0;6.5141,1.7459,0;10.8399,1.7407,0;.8677,-2.0035,0;-.4337,.2487,0;5.2137,2.5026,0;10.8406,3.2452,0;8.2384,3.2446,0;2.6037,-2.0046,0;7.8079,.9918,0;6.5039,-1.258,0;-2.6302,-1.9514,0;-2.8123,-2.6347,0;-2.129,-2.8167,0;-.5804,-2.4976,0;-1.4457,-2.9988,0;-.7625,-3.1808,0;-2.4482,-1.2682,0;-1.5829,-.7669,0;-2.2661,-.5849,0;7.3036,-2.518,0;8.3036,-2.5192,0;7.803,-3.0186,0;5.7064,-1.7531,0;4.7064,-1.7519,0;9.9732,.2435,0;5.6379,-3.003,0; |
| Duplicates | CHEMBL5195945 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195945.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195945.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195945.sdf |