| CHEMBL104850 (5050) |
| Formula | C25H24N2O4 |
| MW | 416.48 |
| InChIKey | OCWDFPOKWYMLGH-LBOYIXSDNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 55 |
| Number_Heavy_Atoms | 31 |
| Number_Rings | 4 |
| Number_Bonds | 58 |
| Rotat_Bonds | 10 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 1 |
| ONatoms | 6 |
| HB_Donor | 1 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 6 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 3.6 |
| logP | 4.9414 |
| PSA | 77.49 |
| MR | 117.816 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -61.94851 |
| PM7_Total_Energy_ev | -4946.58376 |
| PM7_Electronic_Energy_ev | -43706.99183 |
| PM7_Dipole_Debye | 1.32327 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.863 |
| PM7_LUMO_Energy_ev | -0.527 |
| PM7_COSMO_Area_square_ang | 403.21 |
| PM7_COSMO_Volue_cubic_ang | 520.11 |
| PM7_Electron_Affinity_ev | 0.527 |
| PM7_Ionization_Energy_ev | 8.863 |
| PM7_Energy_Gap_ev | 8.336 |
| PM7_Global_Hardness_ev | 4.168 |
| PM7_Global_Softness_ev | 0.2399232245681382 |
| PM7_Chemical_Potential_ev | -4.695 |
| PM7_Electronigativity_ev | 4.695 |
| PM7_Back_Donation_Energy_ev | -1.042 |
| PM7_Electrophilicity_ev | 2.644316818618042 |
| OPENEYE_Name | (2~{S})-3-[4-[2-(5-methyl-2-phenyl-oxazol-4-yl)ethoxy]phenyl]-2-pyrrol-1-yl-propanoic acid |
| SMILES | c1ccc(cc1)c2nc(c(o2)C)CCOc3ccc(cc3)CC(C(=O)O)n4cccc4 |
| Canonical_SMILES | OC(=O)[C@@H](n1cccc1)Cc1ccc(cc1)OCCc1nc(oc1C)c1ccccc1 |
| InChI | 1/C25H24N2O4/c1-18-22(26-24(31-18)20-7-3-2-4-8-20)13-16-30-21-11-9-19(10-12-21)17-23(25(28)29)27-14-5-6-15-27/h2-12,14-15,23H,13,16-17H2,1H3,(H,28,29)/f/h28H |
| InChI_3D | 1S/C25H24N2O4/c1-18-22(26-24(31-18)20-7-3-2-4-8-20)13-16-30-21-11-9-19(10-12-21)17-23(25(28)29)27-14-5-6-15-27/h2-12,14-15,23H,13,16-17H2,1H3,(H,28,29)/t23-/m0/s1 |
| AuxInfo | 1/1/N:21,1,2,3,4,5,6,7,8,9,10,11,23,12,13,24,22,18,15,14,16,17,25,19,20,26,27,28,30,31,29/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(28,29)/F:21,1,2,3,4,5,6,7,8,9,10,11,23,12,13,24,22,18,15,14,16,17,25,19,20,26,27,30,28,31,29/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s2;d3;;;d8;s9;d4;d5;d6s7;s8d9;s10d11;;d17;s14;;s18;s15;s17;s23;s20s22;s17d19;s12s13s25;d20;s18s19;s20;s16s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s30;/rC:-9.9599,-1.6315,0;-9.8597,-.6364,0;-9.1516,-2.2204,0;;1.0015,0,0;-8.9421,-.2262,0;-8.234,-1.8101,0;-1.998,2.4213,0;-2.0007,4.1563,0;-3.0032,2.4197,0;-3.0059,4.1547,0;-.3065,.9518,0;1.3133,.9518,0;-8.1245,-.8109,0;-1.5019,3.2895,0;-3.5123,3.2865,0;-6.0083,.6846,0;-5.6014,-.2289,0;-7.2116,-.4028,0;.4966,4.2926,0;-4.6225,-.4337,0;-.5019,3.2911,0;-5.5096,1.5514,0;-5.0109,2.4182,0;.4981,3.2926,0;-7.0039,.5771,0;.5008,1.5426,0;1.3619,4.7939,0;-6.3405,-.9029,0;-.3702,4.7913,0;-4.5123,3.2849,0;-10.4163,-1.8355,0;-10.2651,-.3438,0;-9.2039,-2.7176,0;-.2944,-.4041,0;1.2949,-.4049,0;-8.892,.2713,0;-7.8299,-2.1046,0;-1.7468,1.989,0;-1.7507,4.5893,0;-3.2513,1.9856,0;-3.2553,4.5881,0;-.7821,1.1061,0;1.789,1.1056,0;-4.5202,.0558,0;-4.1331,-.536,0;-4.7249,-.9231,0;-.5026,3.7911,0;-.5011,2.7911,0;-5.943,1.8007,0;-5.0762,1.302,0;-5.4443,2.6675,0;-4.5776,2.1688,0;.9981,3.2934,0;-.371,5.2913,0; |
| Duplicates | CHEMBL104850;CHEMBL2237304 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104850.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104850.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104850.sdf |