| CHEMBL5187861_m1_s0_p7 (2529800) |
| Formula | C23H24FN2O3 |
| MW | 395.45 |
| InChIKey | LVXXZCSVFOJWOG-LBMAFJEANA-O |
| Entry_Date | 2023-09-01 |
| Net_Charge | 1 |
| Number_Atoms | 53 |
| Number_Heavy_Atoms | 29 |
| Number_Rings | 3 |
| Number_Bonds | 55 |
| Rotat_Bonds | 9 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 1 |
| ONatoms | 5 |
| HB_Donor | 3 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 5 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 3 |
| Lipinski_HB_Acceptors | 5 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 3.56 |
| logP | 3.7009 |
| PSA | 86.2 |
| MR | 111.413 |
| ABS | 0.55 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 41.50373 |
| PM7_Total_Energy_ev | -4866.0895 |
| PM7_Electronic_Energy_ev | -39129.05699 |
| PM7_Dipole_Debye | 18.64576 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -10.89 |
| PM7_LUMO_Energy_ev | -3.568 |
| PM7_COSMO_Area_square_ang | 423.44 |
| PM7_COSMO_Volue_cubic_ang | 471.8 |
| PM7_Electron_Affinity_ev | 3.568 |
| PM7_Ionization_Energy_ev | 10.89 |
| PM7_Energy_Gap_ev | 7.322 |
| PM7_Global_Hardness_ev | 3.661 |
| PM7_Global_Softness_ev | 0.27314941272876264 |
| PM7_Chemical_Potential_ev | -7.229 |
| PM7_Electronigativity_ev | 7.229 |
| PM7_Back_Donation_Energy_ev | -0.91525 |
| PM7_Electrophilicity_ev | 7.137181234635346 |
| OPENEYE_Name | [(2~{R})-2-[[3-(3-ethoxy-2-fluoro-phenyl)benzoyl]amino]-2-(4-hydroxyphenyl)ethyl]ammonium |
| SMILES | c1cc(cc(c1)C(=O)NC(c2ccc(cc2)O)C[NH3+])c3cccc(c3F)OCC |
| Canonical_SMILES | CCOc1cccc(c1F)c1cccc(c1)C(=O)N[C@H](c1ccc(cc1)O)C[NH3+] |
| InChI | 1/C23H23FN2O3/c1-2-29-21-8-4-7-19(22(21)24)16-5-3-6-17(13-16)23(28)26-20(14-25)15-9-11-18(27)12-10-15/h3-13,20,27H,2,14,25H2,1H3,(H,26,28)/p+1/fC23H24FN2O3/h25-26H/q+1 |
| InChI_3D | 1S/C23H23FN2O3/c1-2-29-21-8-4-7-19(22(21)24)16-5-3-6-17(13-16)23(28)26-20(14-25)15-9-11-18(27)12-10-15/h3-13,20,27H,2,14,25H2,1H3,(H,26,28)/p+1/t20-/m0/s1 |
| AuxInfo | 1/1/N:20,22,1,2,3,5,4,8,6,7,9,10,11,21,15,12,14,16,13,23,17,18,19,29,24,25,27,26,28/E:(9,10)(11,12)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCN+NOOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;d6;s7;;s3d11;s4s12;d5s11;s6d7;s9d10;d8;d13s17;s14;;;s20;s15s21;s21;s19s23;d19;s16;s17s22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s22;s22;s23;s24;s24;s25;s27;s24;/rC:-.8675,.4975,0;2.5937,-1.5103,0;;1.7284,-1.0089,0;-.8675,1.5027,0;.0015,6.7579,0;-1.7335,6.7579,0;3.4634,-1.0166,0;.0015,7.7631,0;-1.7335,7.7631,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;0,2.0104,0;-.866,6.2604,0;-.866,8.2708,0;3.4678,-.0114,0;2.6025,.5001,0;0,3.0104,0;6.0621,-.5305,0;-1.866,4.5104,0;5.1998,-.0241,0;-.866,4.5104,0;-2.866,4.5104,0;-.866,3.5104,0;.866,3.5104,0;-.866,9.2708,0;4.3375,.4822,0;2.6069,1.5001,0;-1.3001,.2469,0;2.5915,-2.0103,0;0,-.5,0;1.2946,-1.2577,0;-1.3012,1.7514,0;.4341,6.5073,0;-2.1662,6.5073,0;3.8949,-1.2691,0;.4352,8.0118,0;-2.1673,8.0118,0;1.3012,1.7514,0;5.8089,-.9616,0;6.3153,-.0993,0;6.4933,-.7837,0;-1.866,4.0104,0;-1.866,5.0104,0;5.453,.407,0;4.9466,-.4553,0;-.366,4.5104,0;-2.866,4.0104,0;-2.866,5.0104,0;-1.299,3.2604,0;-.433,9.5208,0;-3.366,4.5104,0; |
| Duplicates | CHEMBL5187861_m1_s0_p7;CHEMBL5222048_s0_p7 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187861_m1_s0_p7.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187861_m1_s0_p7.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187861_m1_s0_p7.sdf |