| CHEMBL103599_p0_t0 (3706) |
| Formula | C22H23ClN6OS |
| MW | 454.98 |
| InChIKey | XYJLQNMUEAJOTN-MJGQVGIZNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 54 |
| Number_Heavy_Atoms | 31 |
| Number_Rings | 4 |
| Number_Bonds | 57 |
| Rotat_Bonds | 7 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 7 |
| HB_Donor | 1 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 4 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 7 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 3.26 |
| logP | 3.9255 |
| PSA | 112.52 |
| MR | 136.029 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 67.16469 |
| PM7_Total_Energy_ev | -4867.78535 |
| PM7_Electronic_Energy_ev | -41988.09455 |
| PM7_Dipole_Debye | 4.45241 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.762 |
| PM7_LUMO_Energy_ev | -1.477 |
| PM7_COSMO_Area_square_ang | 449.71 |
| PM7_COSMO_Volue_cubic_ang | 523.54 |
| PM7_Electron_Affinity_ev | 1.477 |
| PM7_Ionization_Energy_ev | 8.762 |
| PM7_Energy_Gap_ev | 7.285 |
| PM7_Global_Hardness_ev | 3.6425 |
| PM7_Global_Softness_ev | 0.27453671928620454 |
| PM7_Chemical_Potential_ev | -5.1195 |
| PM7_Electronigativity_ev | 5.1195 |
| PM7_Back_Donation_Energy_ev | -0.910625 |
| PM7_Electrophilicity_ev | 3.597704907343857 |
| OPENEYE_Name | (1~{E})-4-(6-acetamido-7-chloro-quinazolin-4-yl)-~{N}-benzyl-piperazine-1-carboximidothioic acid |
| SMILES | c1ccc(cc1)CN=C(N2CCN(CC2)c3c4cc(c(cc4ncn3)Cl)NC(=O)C)S |
| Canonical_SMILES | CC(=O)Nc1cc2c(cc1Cl)ncnc2N1CCN(CC1)/C(=NCc1ccccc1)/S |
| InChI | 1/C22H23ClN6OS/c1-15(30)27-20-11-17-19(12-18(20)23)25-14-26-21(17)28-7-9-29(10-8-28)22(31)24-13-16-5-3-2-4-6-16/h2-6,11-12,14H,7-10,13H2,1H3,(H,24,31)(H,27,30)/f/h27,31H |
| InChI_3D | 1S/C22H23ClN6OS/c1-15(30)27-20-11-17-19(12-18(20)23)25-14-26-21(17)28-7-9-29(10-8-28)22(31)24-13-16-5-3-2-4-6-16/h2-6,11-12,14H,7-10,13H2,1H3,(H,24,31)(H,27,30) |
| AuxInfo | 1/1/N:21,1,2,3,4,5,17,18,19,20,6,7,22,8,15,10,9,13,11,12,14,16,31,25,23,24,28,26,27,29,30/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOSClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;d4s5;d7s9;s6;s7d12;s9;;;;;s17;s18;s15;s10;d8s11;s8d14;w16s22;s14s17s18;s16s19s20;s12s15;d15;s16;s13;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s28;s30;/rC:1.7371,-9.7694,0;.8696,-9.2719,0;2.6046,-9.272,0;.8697,-8.2667,0;2.6047,-8.2668,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;1.7372,-7.759,0;1.7358,1.0056,0;;0,1.0056,0;2.6038,-.4989,0;-.8638,-1.5013,0;2.6034,-5.2591,0;3.471,-2.7466,0;1.7362,-2.7464,0;3.471,-3.7517,0;1.7362,-3.7515,0;-1.7291,-2.0025,0;1.7373,-6.759,0;2.6012,1.5123,0;3.4748,.0023,0;1.7374,-5.759,0;2.6037,-2.2489,0;2.6035,-4.2591,0;-.8653,-.5013,0;.0029,-2,0;3.4694,-5.7592,0;-.8675,1.5031,0;1.737,-10.2694,0;.4369,-9.5225,0;3.0372,-9.5227,0;.436,-8.0179,0;3.0385,-8.0181,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;3.6412,-2.2764,0;3.9635,-2.833,0;1.2437,-2.8328,0;1.5661,-2.2763,0;3.9632,-3.6639,0;3.6437,-4.2209,0;1.5633,-4.2207,0;1.2439,-3.6637,0;-1.9798,-1.5699,0;-1.4785,-2.4352,0;-2.1618,-2.2532,0;1.2373,-6.759,0;2.2373,-6.7591,0;-1.2987,-.2519,0;3.4694,-6.2592,0; |
| Duplicates | CHEMBL103599_p0_t0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103599_p0_t0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103599_p0_t0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103599_p0_t0.sdf |