| CHEMBL100357_m2_s0 (383) |
| Formula | C26H24ClF2O5 |
| MW | 489.93 |
| InChIKey | RGJLCDJTSHNOSR-QVRMXWCINA-M |
| Entry_Date | 2023-09-01 |
| Net_Charge | -1 |
| Number_Atoms | 59 |
| Number_Heavy_Atoms | 34 |
| Number_Rings | 3 |
| Number_Bonds | 61 |
| Rotat_Bonds | 13 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 2 |
| ONatoms | 5 |
| HB_Donor | 3 |
| HB_Acceptor | 4 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 4 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 5 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 5.63 |
| logP | 5.0722 |
| PSA | 86.99 |
| MR | 124.896 |
| ABS | 0.56 |
| Solubility | poorly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -317.72416 |
| PM7_Total_Energy_ev | -6194.43775 |
| PM7_Electronic_Energy_ev | -54337.8745 |
| PM7_Dipole_Debye | 17.99367 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -5.479 |
| PM7_LUMO_Energy_ev | 1.478 |
| PM7_COSMO_Area_square_ang | 449.3 |
| PM7_COSMO_Volue_cubic_ang | 563.53 |
| PM7_Electron_Affinity_ev | -1.478 |
| PM7_Ionization_Energy_ev | 5.479 |
| PM7_Energy_Gap_ev | 6.957 |
| PM7_Global_Hardness_ev | 3.4785 |
| PM7_Global_Softness_ev | 0.2874802357337933 |
| PM7_Chemical_Potential_ev | -2.0005 |
| PM7_Electronigativity_ev | 2.0005 |
| PM7_Back_Donation_Energy_ev | -0.869625 |
| PM7_Electrophilicity_ev | 0.5752479876383498 |
| OPENEYE_Name | (3~{R},5~{S})-6-[2-[bis(4-fluorophenyl)methyl]-4-chloro-6-methyl-phenoxy]-3,5-dihydroxy-hexanoate |
| SMILES | c1cc(ccc1C(c2ccc(cc2)F)c3cc(cc(c3OCC(CC(CC(=O)[O-])O)O)C)Cl)F |
| Canonical_SMILES | O[C@@H](C[C@H](CC(=O)O)O)COc1c(C)cc(cc1C(c1ccc(cc1)F)c1ccc(cc1)F)Cl |
| InChI | 1/C26H25ClF2O5/c1-15-10-18(27)11-23(26(15)34-14-22(31)12-21(30)13-24(32)33)25(16-2-6-19(28)7-3-16)17-4-8-20(29)9-5-17/h2-11,21-22,25,30-31H,12-14H2,1H3,(H,32,33)/p-1/fC26H24ClF2O5/q-1 |
| InChI_3D | 1S/C26H25ClF2O5/c1-15-10-18(27)11-23(26(15)34-14-22(31)12-21(30)13-24(32)33)25(16-2-6-19(28)7-3-16)17-4-8-20(29)9-5-17/h2-11,21-22,25,30-31H,12-14H2,1H3,(H,32,33)/t21-,22+/m1/s1 |
| AuxInfo | 1/1/N:20,1,2,3,4,5,6,7,8,9,10,22,21,23,13,11,12,18,16,17,25,26,14,19,24,15,34,32,33,29,30,27,28,31/E:(2,3,4,5)(6,7,8,9)(16,17)(19,20)(28,29)(32,33)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOFFClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;d9;s10;s13d14;s5d6;s7d8;s9d10;;s13;s19;;;s11s12s14;s21s22;s22s23;s19;d19;s25;s26;s15s23;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s29;s30;/rC:-.8675,.4975,0;.8675,.4975,0;2.2475,-.8825,0;2.2475,-2.6175,0;-.8675,1.5027,0;.8675,1.5027,0;3.2527,-.8825,0;3.2527,-2.6175,0;-3.7552,-1.7499,0;-2.2539,-.8802,0;;1.75,-1.75,0;-3.2513,-2.6197,0;-1.75,-1.75,0;-2.2513,-2.6153,0;0,2.0104,0;3.7604,-1.75,0;-3.259,-.8757,0;-4.3665,-9.3301,0;-3.7488,-3.4872,0;-3.8678,-8.4633,0;-2.8703,-6.7298,0;-1.8728,-4.9963,0;0,-1.75,0;-3.369,-7.5966,0;-2.3716,-5.8631,0;-5.3665,-9.3315,0;-3.8653,-10.1954,0;-2.5023,-8.0953,0;-1.5048,-6.3618,0;-1.3741,-4.1296,0;0,3.0104,0;4.7604,-1.75,0;-3.7603,-.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.9969,-.4499,0;1.9969,-3.0501,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.5014,-.4488,0;3.5014,-3.0512,0;-4.2552,-1.7521,0;-2.0032,-.4476,0;-4.1825,-3.2384,0;-3.9975,-3.9209,0;-3.315,-3.7359,0;-3.4344,-8.7127,0;-4.3012,-8.214,0;-2.4369,-6.9792,0;-3.3037,-6.4805,0;-1.4394,-5.2457,0;-2.3062,-4.747,0;0,-2.25,0;-3.8024,-7.3472,0;-2.8049,-5.6137,0;-2.5016,-8.5953,0;-1.5041,-6.8618,0; |
| Duplicates | CHEMBL100357_m2_s0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100357_m2_s0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100357_m2_s0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100357_m2_s0.sdf |