| CHEMBL5191995 (2534348) |
| Formula | C25H30N6O3 |
| MW | 462.55 |
| InChIKey | DUAPQEZWLDSGBR-WRPLANPYNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 64 |
| Number_Heavy_Atoms | 34 |
| Number_Rings | 3 |
| Number_Bonds | 66 |
| Rotat_Bonds | 12 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 1 |
| ONatoms | 9 |
| HB_Donor | 3 |
| HB_Acceptor | 5 |
| OpenEye_HB_Donors | 3 |
| OpenEye_HB_Acceptors | 5 |
| Lipinski_HB_Donors | 3 |
| Lipinski_HB_Acceptors | 9 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 2.89 |
| logP | 4.4051 |
| PSA | 118.13 |
| MR | 132.15 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -54.6298 |
| PM7_Total_Energy_ev | -5479.10533 |
| PM7_Electronic_Energy_ev | -50448.3053 |
| PM7_Dipole_Debye | 1.58347 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.374 |
| PM7_LUMO_Energy_ev | -0.479 |
| PM7_COSMO_Area_square_ang | 488.61 |
| PM7_COSMO_Volue_cubic_ang | 576.44 |
| PM7_Electron_Affinity_ev | 0.479 |
| PM7_Ionization_Energy_ev | 8.374 |
| PM7_Energy_Gap_ev | 7.895 |
| PM7_Global_Hardness_ev | 3.9475 |
| PM7_Global_Softness_ev | 0.253324889170361 |
| PM7_Chemical_Potential_ev | -4.4265 |
| PM7_Electronigativity_ev | 4.4265 |
| PM7_Back_Donation_Energy_ev | -0.986875 |
| PM7_Electrophilicity_ev | 2.481811557948068 |
| OPENEYE_Name | [(2~{S})-2-[[4-(4-acetamidoanilino)-1,3,5-triazin-2-yl]amino]-3-phenyl-propyl] 2,2-dimethylpropanoate |
| SMILES | c1ccc(cc1)CC(COC(=O)C(C)(C)C)Nc2ncnc(n2)Nc3ccc(cc3)NC(=O)C |
| Canonical_SMILES | CC(=O)Nc1ccc(cc1)Nc1ncnc(n1)N[C@@H](Cc1ccccc1)COC(=O)C(C)(C)C |
| InChI | 1/C25H30N6O3/c1-17(32)28-19-10-12-20(13-11-19)29-23-26-16-27-24(31-23)30-21(14-18-8-6-5-7-9-18)15-34-22(33)25(2,3)4/h5-13,16,21H,14-15H2,1-4H3,(H,28,32)(H2,26,27,29,30,31)/f/h28-30H |
| InChI_3D | 1S/C25H30N6O3/c1-17(32)28-19-10-12-20(13-11-19)29-23-26-16-27-24(31-23)30-21(14-18-8-6-5-7-9-18)15-34-22(33)25(2,3)4/h5-13,16,21H,14-15H2,1-4H3,(H,28,32)(H2,26,27,29,30,31)/t21-/m0/s1 |
| AuxInfo | 1/1/N:18,19,20,21,1,2,3,4,5,8,9,6,7,22,23,10,16,11,13,12,24,17,14,15,25,26,27,30,29,31,28,32,33,34/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;s6d7;s8d9;;;;;s16;;;;s11;;s22s23;s17s19s20s21;d10s14;s10d15;d14s15;s12s14;s13s16;s15s24;d16;d17;s17s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s29;s30;s31;/rC:6.6158,1.4856,0;6.1158,.6196,0;6.1209,2.3546,0;5.1106,.6225,0;5.1157,2.3575,0;.0044,-4.0027,0;-.8631,-2.5002,0;-.8662,-4.5053,0;-1.7337,-3.0028,0;;4.6054,1.4915,0;.0015,-3.0027,0;-1.7396,-4.0079,0;.8675,-1.5027,0;1.735,0,0;-2.6056,-5.5079,0;.108,2.3708,0;-3.4716,-6.0079,0;-.889,3.3738,0;-.8949,1.3738,0;-1.892,2.3767,0;3.6054,1.4945,0;1.6055,1.5004,0;2.6054,1.4974,0;-.892,2.3738,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;.8675,-2.5027,0;-2.6056,-4.5079,0;2.6025,.4974,0;-1.7396,-6.0079,0;.6106,3.2354,0;.6055,1.5033,0;7.1158,1.4841,0;6.3651,.1862,0;6.3728,2.7865,0;4.8606,.1895,0;4.8683,2.792,0;.4378,-4.2521,0;-.8624,-2.0002,0;-.8647,-5.0053,0;-2.1659,-2.7515,0;-.4337,.2487,0;-3.2216,-6.4409,0;-3.7216,-5.5749,0;-3.9046,-6.2579,0;-1.389,3.3753,0;-.389,3.3723,0;-.8876,3.8738,0;-.3949,1.3723,0;-1.3949,1.3753,0;-.8964,.8738,0;-1.8905,2.8767,0;-1.8935,1.8767,0;-2.392,2.3782,0;3.604,.9945,0;3.6069,1.9945,0;1.6069,2.0004,0;1.604,1.0004,0;2.6069,1.9974,0;1.3005,-2.7527,0;-3.0386,-4.2579,0;3.0348,.2462,0; |
| Duplicates | CHEMBL5191995 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191995.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191995.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191995.sdf |