| CHEMBL5186659_p0 (2528525) |
| Formula | C24H26ClFN6O |
| MW | 468.96 |
| InChIKey | BBWQEFFHNJGXRV-CATZCVBWNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 59 |
| Number_Heavy_Atoms | 33 |
| Number_Rings | 4 |
| Number_Bonds | 62 |
| Rotat_Bonds | 7 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 7 |
| HB_Donor | 2 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 4 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 7 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 3.13 |
| logP | 4.4243 |
| PSA | 73.39 |
| MR | 136.074 |
| ABS | 0.55 |
| Solubility | poorly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 2.94552 |
| PM7_Total_Energy_ev | -5443.04732 |
| PM7_Electronic_Energy_ev | -50004.07988 |
| PM7_Dipole_Debye | 4.18222 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.823 |
| PM7_LUMO_Energy_ev | -0.748 |
| PM7_COSMO_Area_square_ang | 431.55 |
| PM7_COSMO_Volue_cubic_ang | 560.86 |
| PM7_Electron_Affinity_ev | 0.748 |
| PM7_Ionization_Energy_ev | 8.823 |
| PM7_Energy_Gap_ev | 8.075 |
| PM7_Global_Hardness_ev | 4.0375 |
| PM7_Global_Softness_ev | 0.2476780185758514 |
| PM7_Chemical_Potential_ev | -4.7855 |
| PM7_Electronigativity_ev | 4.7855 |
| PM7_Back_Donation_Energy_ev | -1.009375 |
| PM7_Electrophilicity_ev | 2.8360384210526317 |
| OPENEYE_Name | [3-[[5-chloro-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]phenyl]-[(4~{R})-4-methyl-1,4-diazepan-1-yl]methanone |
| SMILES | c1cc(cc(c1)Nc2ncc(c(n2)NCc3cccc(c3)F)Cl)C(=O)N4CCCN(CC4)C |
| Canonical_SMILES | CN1CCCN(CC1)C(=O)c1cccc(c1)Nc1ncc(c(n1)NCc1cccc(c1)F)Cl |
| InChI | 1/C24H26ClFN6O/c1-31-9-4-10-32(12-11-31)23(33)18-6-3-8-20(14-18)29-24-28-16-21(25)22(30-24)27-15-17-5-2-7-19(26)13-17/h2-3,5-8,13-14,16H,4,9-12,15H2,1H3,(H2,27,28,29,30)/f/h27,29H |
| InChI_3D | 1S/C24H26ClFN6O/c1-31-9-4-10-32(12-11-31)23(33)18-6-3-8-20(14-18)29-24-28-16-21(25)22(30-24)27-15-17-5-2-7-19(26)13-17/h2-3,5-8,13-14,16H,4,9-12,15H2,1H3,(H2,27,28,29,30) |
| AuxInfo | 1/1/N:23,2,1,18,4,3,6,5,20,19,22,21,8,7,24,9,11,10,13,12,14,15,17,16,33,32,30,25,29,26,28,27,31/F:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;s3d7;s4d8;d5s7;d6s8;d9;s14;;s10;;s18;s18;;s21;;s11;s9d16;d15s16;s17s19s21;s20s22s23;s12s16;s15s24;d17;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s29;s30;/rC:.9627,-4.8619,0;1.8322,-6.6463,0;1.5203,-4.0318,0;.8342,-6.5828,0;-.04,-4.7908,0;2.2759,-7.5483,0;.0828,-3.0602,0;.719,-8.3141,0;-3.6003,-5.4108,0;1.0855,-3.1313,0;.2754,-7.4121,0;-.485,-3.8896,0;1.7215,-8.3867,0;-3.158,-6.3133,0;-2.1601,-6.3784,0;-2.0425,-4.6473,0;2.0676,-1.6829,0;;.6314,-.7843,0;.2149,.9798,0;2.2562,.0066,0;2.0276,.9866,0;1.1137,2.4161,0;-.7223,-7.3442,0;-3.0448,-4.5733,0;-1.6002,-5.5499,0;1.6314,-.783,0;1.1181,1.4161,0;-1.4825,-3.8188,0;-1.72,-7.2764,0;3.065,-1.7551,0;2.1629,-9.2841,0;-3.7145,-7.1442,0;1.1821,-5.3112,0;2.1098,-6.2304,0;2.0191,-4.0672,0;.6135,-6.1341,0;-.3188,-5.2059,0;2.7749,-7.58,0;-.1346,-2.6099,0;.4396,-8.7287,0;-4.0993,-5.3783,0;-.3094,-.3927,0;-.452,.2137,0;.7438,-1.2715,0;.1817,-1.0028,0;-.2851,.9768,0;.1019,1.4669,0;2.7057,.2255,0;2.5696,-.383,0;2.1356,1.4748,0;2.5276,.9895,0;.6137,2.4139,0;1.6137,2.4183,0;1.1115,2.9161,0;-.7563,-7.8431,0;-.6884,-6.8454,0;-1.7013,-3.3692,0;-1.9988,-7.6914,0; |
| Duplicates | CHEMBL5186659_p0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186659_p0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186659_p0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186659_p0.sdf |