| CHEMBL5197209 (2540069) |
| Formula | C20H26ClN9O |
| MW | 443.94 |
| InChIKey | KBYGFCKQWFCORZ-TYKPWOCUNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 57 |
| Number_Heavy_Atoms | 31 |
| Number_Rings | 3 |
| Number_Bonds | 59 |
| Rotat_Bonds | 10 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 10 |
| HB_Donor | 5 |
| HB_Acceptor | 5 |
| OpenEye_HB_Donors | 5 |
| OpenEye_HB_Acceptors | 5 |
| Lipinski_HB_Donors | 5 |
| Lipinski_HB_Acceptors | 10 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 2.34 |
| logP | 3.7589 |
| PSA | 132.54 |
| MR | 122.993 |
| ABS | 0.55 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 54.18943 |
| PM7_Total_Energy_ev | -5044.58171 |
| PM7_Electronic_Energy_ev | -46122.70205 |
| PM7_Dipole_Debye | 4.25435 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.584 |
| PM7_LUMO_Energy_ev | -0.104 |
| PM7_COSMO_Area_square_ang | 425.05 |
| PM7_COSMO_Volue_cubic_ang | 529.86 |
| PM7_Electron_Affinity_ev | 0.104 |
| PM7_Ionization_Energy_ev | 8.584 |
| PM7_Energy_Gap_ev | 8.48 |
| PM7_Global_Hardness_ev | 4.24 |
| PM7_Global_Softness_ev | 0.2358490566037736 |
| PM7_Chemical_Potential_ev | -4.344 |
| PM7_Electronigativity_ev | 4.344 |
| PM7_Back_Donation_Energy_ev | -1.06 |
| PM7_Electrophilicity_ev | 2.2252754716981133 |
| OPENEYE_Name | ~{N}-[3-[[[4-[(5-~{tert}-butyl-1~{H}-pyrazol-3-yl)amino]-6-(methylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]-2-chloro-acetamide |
| SMILES | c1cc(cc(c1)NC(=O)CCl)CNc2nc(nc(n2)NC)Nc3cc([nH]n3)C(C)(C)C |
| Canonical_SMILES | CNc1nc(NCc2cccc(c2)NC(=O)CCl)nc(n1)Nc1n[nH]c(c1)C(C)(C)C |
| InChI | 1/C20H26ClN9O/c1-20(2,3)14-9-15(30-29-14)25-19-27-17(22-4)26-18(28-19)23-11-12-6-5-7-13(8-12)24-16(31)10-21/h5-9H,10-11H2,1-4H3,(H,24,31)(H4,22,23,25,26,27,28,29,30)/f/h22-25,29H |
| InChI_3D | 1S/C20H26ClN9O/c1-20(2,3)14-9-15(30-29-14)25-19-27-17(22-4)26-18(28-19)23-11-12-6-5-7-13(8-12)24-16(31)10-21/h5-9H,10-11H2,1-4H3,(H,24,31)(H4,22,23,25,26,27,28,29,30) |
| AuxInfo | 1/1/N:14,15,16,17,1,2,3,4,5,19,18,6,7,8,9,13,11,12,10,20,31,28,29,26,27,24,22,23,25,21,30/E:(1,2,3)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;s5;;;;;;;;;s6;s13;s8s14s15s16;d9;d10s11;s10d12;d11s12;s8s21;s7s13;s9s10;s11s17;s12s18;d13;s19;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s25;s26;s27;s28;s29;/rC:3.4825,3.9962,0;3.4752,2.9962,0;2.6142,4.5026,0;1.7401,3.0039,0;-3.2939,.0248,0;2.6084,2.4974,0;1.7386,4.009,0;-3.9621,-.7212,0;-2.3805,-.382,0;;.8675,-1.5027,0;1.735,0,0;.8792,5.5128,0;-5.806,-1.5353,0;-5.5996,.4541,0;-6.6975,-.4374,0;1.7335,-3.0027,0;2.6054,1.4974,0;.0154,6.0166,0;-5.7028,-.5406,0;-2.4791,-1.3775,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-3.4613,-1.5885,0;.8748,4.5128,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;1.7474,6.009,0;-.8485,6.5204,0;3.917,4.2436,0;3.9071,2.7442,0;2.6179,5.0026,0;1.3067,2.7545,0;-3.3985,.5137,0;-5.3087,-1.5869,0;-6.3033,-1.4836,0;-5.8576,-2.0326,0;-6.0969,.5057,0;-5.1023,.4025,0;-5.548,.9514,0;-6.7491,-.9347,0;-6.6459,.0599,0;-7.1948,-.3858,0;1.9835,-2.5697,0;1.4835,-3.4357,0;2.1665,-3.2527,0;3.1054,1.496,0;2.1054,1.4989,0;-.2366,5.5847,0;.2673,6.4485,0;-3.6641,-2.0455,0;.4407,4.2647,0;-.869,.9974,0;.4345,-2.7527,0;3.0348,.2462,0; |
| Duplicates | CHEMBL5197209 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197209.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197209.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197209.sdf |