| CHEMBL5198710 (2541634) |
| Formula | C23H18N2O4 |
| MW | 386.41 |
| InChIKey | MWFPNBFBCPCHJW-JJFURXLTNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 47 |
| Number_Heavy_Atoms | 29 |
| Number_Rings | 3 |
| Number_Bonds | 49 |
| Rotat_Bonds | 7 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 6 |
| HB_Donor | 2 |
| HB_Acceptor | 4 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 6 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 3.45 |
| logP | 4.88028 |
| PSA | 103.33 |
| MR | 109.516 |
| ABS | 0.55 |
| Solubility | poorly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -54.63938 |
| PM7_Total_Energy_ev | -4620.38549 |
| PM7_Electronic_Energy_ev | -34306.25016 |
| PM7_Dipole_Debye | 1.16693 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.918 |
| PM7_LUMO_Energy_ev | -1.9 |
| PM7_COSMO_Area_square_ang | 415.99 |
| PM7_COSMO_Volue_cubic_ang | 449.73 |
| PM7_Electron_Affinity_ev | 1.9 |
| PM7_Ionization_Energy_ev | 8.918 |
| PM7_Energy_Gap_ev | 7.018 |
| PM7_Global_Hardness_ev | 3.509 |
| PM7_Global_Softness_ev | 0.28498147620404674 |
| PM7_Chemical_Potential_ev | -5.409 |
| PM7_Electronigativity_ev | 5.409 |
| PM7_Back_Donation_Energy_ev | -0.87725 |
| PM7_Electrophilicity_ev | 4.1688915645483045 |
| OPENEYE_Name | 4-[5-[(~{E})-2-cyano-3-(3,5-dimethylanilino)-3-oxo-prop-1-enyl]-2-furyl]benzoic acid |
| SMILES | C(#N)C(=Cc1ccc(o1)c2ccc(cc2)C(=O)O)C(=O)Nc3cc(cc(c3)C)C |
| Canonical_SMILES | N#C/C(=Cc1ccc(o1)c1ccc(cc1)C(=O)O)/C(=O)Nc1cc(C)cc(c1)C |
| InChI | 1/C23H18N2O4/c1-14-9-15(2)11-19(10-14)25-22(26)18(13-24)12-20-7-8-21(29-20)16-3-5-17(6-4-16)23(27)28/h3-12H,1-2H3,(H,25,26)(H,27,28)/f/h25,27H |
| InChI_3D | 1S/C23H18N2O4/c1-14-9-15(2)11-19(10-14)25-22(26)18(13-24)12-20-7-8-21(29-20)16-3-5-17(6-4-16)23(27)28/h3-12H,1-2H3,(H,25,26)(H,27,28)/b18-12+ |
| AuxInfo | 1/1/N:22,23,2,3,4,5,7,6,8,9,10,18,1,13,14,11,12,19,15,17,16,21,20,24,25,27,26,29,28/E:(1,2)(3,4)(5,6)(10,11)(14,15)(27,28)/F:22,23,2,3,4,5,7,6,8,9,10,18,1,13,14,11,12,19,15,17,16,21,20,24,25,27,29,26,28/E:(1,2)(3,4)(5,6)(10,11)(14,15)/rA:47nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;s6;;;;s2d3;s4d5;d8s9;s8d10;d9s10;d6s11;d7;s17;s1w18;s12;s19;s13;s14;t1;s15s21;d20;d21;s16s17;s20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s22;s22;s22;s23;s23;s23;s25;s29;/rC:2.4455,3.1383,0;-1.9986,.5888,0;-1.4632,2.2391,0;-2.9548,.899,0;-2.4193,2.5493,0;;1.0015,0,0;7.2128,4.6799,0;5.5161,5.043,0;6.0499,3.3921,0;-1.2577,1.2604,0;-3.1699,1.8809,0;6.4725,5.3522,0;7.0064,3.7014,0;5.2999,4.0613,0;-.3065,.9518,0;1.3133,.9518,0;2.9784,1.4902,0;3.1877,2.4681,0;-4.1211,2.1895,0;4.1392,2.7758,0;6.6832,6.3298,0;7.7495,3.0323,0;1.7033,3.8084,0;4.3485,3.7536,0;-4.3294,3.1676,0;4.8814,2.1056,0;.5008,1.5426,0;-4.864,1.5201,0;-1.8938,.0999,0;-1.0912,2.5733,0;-3.3252,.5632,0;-2.522,3.0387,0;-.2944,-.4041,0;1.2949,-.4049,0;7.6886,4.8337,0;5.146,5.3791,0;5.9467,2.9029,0;3.3495,1.1552,0;6.1945,6.4351,0;7.172,6.2244,0;6.7886,6.8186,0;7.415,2.6607,0;8.0841,3.4039,0;8.1211,2.6978,0;3.9774,4.0887,0;-5.3396,1.6744,0; |
| Duplicates | CHEMBL5198710 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198710.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198710.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198710.sdf |