| CHEMBL5193490 (2535987) |
| Formula | C24H28N6O3 |
| MW | 448.52 |
| InChIKey | KJCRKFYABCQISR-BIHGAMHLNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 61 |
| Number_Heavy_Atoms | 33 |
| Number_Rings | 3 |
| Number_Bonds | 63 |
| Rotat_Bonds | 11 |
| Unbranched_Chain | 1 |
| 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 | 2.82 |
| logP | 4.1575 |
| PSA | 118.13 |
| MR | 127.641 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -53.09146 |
| PM7_Total_Energy_ev | -5329.19779 |
| PM7_Electronic_Energy_ev | -49795.02137 |
| PM7_Dipole_Debye | 5.02965 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.425 |
| PM7_LUMO_Energy_ev | -0.523 |
| PM7_COSMO_Area_square_ang | 441.34 |
| PM7_COSMO_Volue_cubic_ang | 554.78 |
| PM7_Electron_Affinity_ev | 0.523 |
| PM7_Ionization_Energy_ev | 8.425 |
| PM7_Energy_Gap_ev | 7.902 |
| PM7_Global_Hardness_ev | 3.951 |
| PM7_Global_Softness_ev | 0.2531004808909137 |
| PM7_Chemical_Potential_ev | -4.474 |
| PM7_Electronigativity_ev | 4.474 |
| PM7_Back_Donation_Energy_ev | -0.98775 |
| PM7_Electrophilicity_ev | 2.5331151607188054 |
| OPENEYE_Name | ~{tert}-butyl (2~{S})-2-[[4-(4-acetamidoanilino)-1,3,5-triazin-2-yl]amino]-3-phenyl-propanoate |
| SMILES | c1ccc(cc1)CC(C(=O)OC(C)(C)C)Nc2ncnc(n2)Nc3ccc(cc3)NC(=O)C |
| Canonical_SMILES | CC(=O)Nc1ccc(cc1)Nc1ncnc(n1)N[C@H](C(=O)OC(C)(C)C)Cc1ccccc1 |
| InChI | 1/C24H28N6O3/c1-16(31)27-18-10-12-19(13-11-18)28-22-25-15-26-23(30-22)29-20(21(32)33-24(2,3)4)14-17-8-6-5-7-9-17/h5-13,15,20H,14H2,1-4H3,(H,27,31)(H2,25,26,28,29,30)/f/h27-29H |
| InChI_3D | 1S/C24H28N6O3/c1-16(31)27-18-10-12-19(13-11-18)28-22-25-15-26-23(30-22)29-20(21(32)33-24(2,3)4)14-17-8-6-5-7-9-17/h5-13,15,20H,14H2,1-4H3,(H,27,31)(H2,25,26,28,29,30)/t20-/m0/s1 |
| AuxInfo | 1/1/N:18,19,20,21,1,2,3,4,5,8,9,6,7,22,10,16,11,13,12,23,17,14,15,24,25,26,29,28,30,27,31,32,33/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;s6d7;s8d9;;;;;s16;;;;s11;s17s22;s19s20s21;d10s14;s10d15;d14s15;s12s14;s13s16;s15s23;d16;d17;s17s24;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;s28;s29;s30;/rC:6.1331,3.8351,0;6.6331,2.9691,0;5.1331,3.841,0;6.1279,2.1,0;4.6279,2.972,0;.0044,-4.0027,0;-.8631,-2.5002,0;-.8662,-4.5053,0;-1.7337,-3.0028,0;;5.1228,2.0971,0;.0015,-3.0027,0;-1.7396,-4.0079,0;.8675,-1.5027,0;1.735,0,0;-2.6056,-5.5079,0;3.6151,-.4966,0;-3.4716,-6.0079,0;6.1125,-1.37,0;5.1096,-2.367,0;5.1155,-.367,0;4.6202,1.2325,0;4.1177,.368,0;5.1126,-1.367,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;.8675,-2.5027,0;-2.6056,-4.5079,0;3.2531,.8705,0;-1.7396,-6.0079,0;2.6151,-.4936,0;4.1126,-1.3641,0;6.3844,4.2674,0;7.1331,2.9683,0;4.885,4.2751,0;6.3779,1.667,0;4.1279,2.9749,0;.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;6.114,-.87,0;6.1111,-1.87,0;6.6125,-1.3714,0;5.6096,-2.3685,0;4.6096,-2.3655,0;5.1081,-2.867,0;4.6155,-.3656,0;5.6155,-.3685,0;5.117,.133,0;5.0525,.9812,0;4.1879,1.4838,0;4.5499,.1167,0;1.3005,-2.7527,0;-3.0386,-4.2579,0;3.2546,1.3705,0; |
| Duplicates | CHEMBL5193490 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193490.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193490.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193490.sdf |