| CHEMBL5196504 (2539300) |
| Formula | C25H23ClN2O3 |
| MW | 434.92 |
| InChIKey | HLPDIZONSOLHNB-LELJVTLKNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 54 |
| Number_Heavy_Atoms | 31 |
| Number_Rings | 4 |
| Number_Bonds | 57 |
| Rotat_Bonds | 9 |
| Unbranched_Chain | 5 |
| Chiral_Centers | 0 |
| ONatoms | 5 |
| HB_Donor | 1 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 5 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 6.47 |
| logP | 6.5813 |
| PSA | 64.36 |
| MR | 124.168 |
| ABS | 0.55 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -40.34806 |
| PM7_Total_Energy_ev | -4905.55446 |
| PM7_Electronic_Energy_ev | -39168.40785 |
| PM7_Dipole_Debye | 1.99942 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.106 |
| PM7_LUMO_Energy_ev | -1.25 |
| PM7_COSMO_Area_square_ang | 468.02 |
| PM7_COSMO_Volue_cubic_ang | 509.66 |
| PM7_Electron_Affinity_ev | 1.25 |
| PM7_Ionization_Energy_ev | 9.106 |
| PM7_Energy_Gap_ev | 7.856 |
| PM7_Global_Hardness_ev | 3.928 |
| PM7_Global_Softness_ev | 0.2545824847250509 |
| PM7_Chemical_Potential_ev | -5.178 |
| PM7_Electronigativity_ev | 5.178 |
| PM7_Back_Donation_Energy_ev | -0.982 |
| PM7_Electrophilicity_ev | 3.412892566191446 |
| OPENEYE_Name | 2-(4-butoxyphenyl)-~{N}-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]acetamide |
| SMILES | c1cc(cc(c1)NC(=O)Cc2ccc(cc2)OCCCC)c3nc4cc(ccc4o3)Cl |
| Canonical_SMILES | CCCCOc1ccc(cc1)CC(=O)Nc1cccc(c1)c1oc2c(n1)cc(cc2)Cl |
| InChI | 1/C25H23ClN2O3/c1-2-3-13-30-21-10-7-17(8-11-21)14-24(29)27-20-6-4-5-18(15-20)25-28-22-16-19(26)9-12-23(22)31-25/h4-12,15-16H,2-3,13-14H2,1H3,(H,27,29)/f/h27H |
| InChI_3D | 1S/C25H23ClN2O3/c1-2-3-13-30-21-10-7-17(8-11-21)14-24(29)27-20-6-4-5-18(15-20)25-28-22-16-19(26)9-12-23(22)31-25/h4-12,15-16H,2-3,13-14H2,1H3,(H,27,29) |
| AuxInfo | 1/1/N:21,23,24,1,2,5,3,4,9,7,8,6,25,22,10,11,13,12,18,15,17,14,16,20,19,31,27,26,28,30,29/E:(7,8)(10,11)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d3;s4;d6;;;s2d10;s3d4;s11;d5s10;s6d14;s7d8;s9d11;s12;;;s13s20;s21;s23;s24;s14d19;s15s20;d20;s16s19;s17s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;/rC:5.787,1.3721,0;4.787,1.3677,0;7.7975,-3.8315,0;9.2988,-2.9617,0;6.291,.5024,0;.868,1.5138,0;8.3015,-4.7013,0;9.8027,-3.8315,0;0,1.0058,0;4.7897,-.3674,0;.868,-.4978,0;4.2858,.5024,0;8.2988,-2.9661,0;1.736,-.0012,0;5.7948,-.3718,0;1.736,1.0058,0;9.3066,-4.7057,0;;3.2858,.5023,0;7.2962,-1.2356,0;7.8131,-9.0381,0;7.7975,-2.1009,0;8.3118,-8.1713,0;8.8105,-7.3045,0;9.3092,-6.4377,0;2.6938,-.3125,0;6.2962,-1.2371,0;7.7948,-.3688,0;2.6938,1.3169,0;9.8079,-5.5709,0;-.8653,-.5013,0;6.0358,1.8059,0;4.5364,1.8003,0;7.2975,-3.8315,0;9.5475,-2.528,0;6.791,.5046,0;.868,2.0138,0;8.0508,-5.1339,0;10.3027,-3.8293,0;-.4337,1.2545,0;4.5391,-.8001,0;.8677,-.9978,0;7.3797,-8.7887,0;8.2465,-9.2874,0;7.5638,-9.4714,0;8.2301,-1.8502,0;7.3648,-2.3515,0;8.7452,-8.4206,0;7.8784,-7.9219,0;9.2439,-7.5538,0;8.3771,-7.0551,0;9.7426,-6.6871,0;8.8758,-6.1884,0;6.0468,-1.6705,0; |
| Duplicates | CHEMBL5196504 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196504.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196504.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196504.sdf |