CHEMBL5199948 (2542942) |
Formula | C25H25FO5 |
MW | 424.47 |
InChIKey | ZOMQDHLEVLBENQ-LELJVTLKNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 56 |
Number_Heavy_Atoms | 31 |
Number_Rings | 3 |
Number_Bonds | 58 |
Rotat_Bonds | 11 |
Unbranched_Chain | 4 |
Chiral_Centers | 0 |
ONatoms | 5 |
HB_Donor | 1 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | 5.46 |
logP | 5.6323 |
PSA | 64.99 |
MR | 116.958 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -186.35 |
PM7_Total_Energy_ev | -5349.41307 |
PM7_Electronic_Energy_ev | -40831.38615 |
PM7_Dipole_Debye | 2.96628 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.788 |
PM7_LUMO_Energy_ev | -0.443 |
PM7_COSMO_Area_square_ang | 464.37 |
PM7_COSMO_Volue_cubic_ang | 508.93 |
PM7_Electron_Affinity_ev | 0.443 |
PM7_Ionization_Energy_ev | 8.788 |
PM7_Energy_Gap_ev | 8.345 |
PM7_Global_Hardness_ev | 4.1725 |
PM7_Global_Softness_ev | 0.2396644697423607 |
PM7_Chemical_Potential_ev | -4.6155 |
PM7_Electronigativity_ev | 4.6155 |
PM7_Back_Donation_Energy_ev | -1.043125 |
PM7_Electrophilicity_ev | 2.5527669562612343 |
OPENEYE_Name | 2-[2-fluoro-4-[[3-(2-methyl-5-propoxy-phenyl)phenyl]methoxy]phenoxy]acetic acid |
SMILES | c1cc(cc(c1)COc2ccc(c(c2)F)OCC(=O)O)c3cc(ccc3C)OCCC |
Canonical_SMILES | CCCOc1ccc(c(c1)c1cccc(c1)COc1ccc(c(c1)F)OCC(=O)O)C |
InChI | 1/C25H25FO5/c1-3-11-29-20-8-7-17(2)22(13-20)19-6-4-5-18(12-19)15-30-21-9-10-24(23(26)14-21)31-16-25(27)28/h4-10,12-14H,3,11,15-16H2,1-2H3,(H,27,28)/f/h27H |
InChI_3D | 1S/C25H25FO5/c1-3-11-29-20-8-7-17(2)22(13-20)19-6-4-5-18(12-19)15-30-21-9-10-24(23(26)14-21)31-16-25(27)28/h4-10,12-14H,3,11,15-16H2,1-2H3,(H,27,28) |
AuxInfo | 1/1/N:21,20,24,1,3,2,4,5,6,7,25,8,9,10,22,23,14,13,11,15,16,12,18,17,19,31,26,27,30,28,29/E:(27,28)/F:21,20,24,1,3,2,4,5,6,7,25,8,9,10,22,23,14,13,11,15,16,12,18,17,19,31,27,26,30,28,29/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;;;;s2d8;s9s11;d3s8;s4d12;s5d9;s6d10;s7;s10d17;;s14;;s13;s19;s21;s24;d19;s19;s16s22;s17s23;s15s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;/rC:-.8675,.4975,0;;-.8675,1.5027,0;4.1168,-.3797,0;4.1168,-1.3849,0;.8675,5.5104,0;1.7313,6.0142,0;.8675,1.5027,0;2.3818,-1.3849,0;1.7373,4.0091,0;.8675,.4975,0;2.3818,-.3797,0;0,2.0104,0;3.2493,.1178,0;3.2493,-1.8926,0;.866,4.5104,0;2.6026,5.5129,0;2.61,4.5078,0;3.4576,8.0167,0;3.2493,1.1178,0;5.8474,-4.3926,0;0,3.0104,0;3.462,7.0167,0;4.9813,-3.8926,0;4.1153,-3.3926,0;4.3214,8.5205,0;2.5894,8.5128,0;0,4.0104,0;3.4664,6.0167,0;3.2493,-2.8926,0;3.4767,4.009,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;4.5494,-.1291,0;4.5505,-1.6336,0;.4341,5.7598,0;1.7299,6.5142,0;1.3012,1.7514,0;1.948,-1.6336,0;1.7365,3.5091,0;2.7493,1.1178,0;3.7493,1.1178,0;3.2493,1.6178,0;5.5974,-4.8256,0;6.0974,-3.9596,0;6.2804,-4.6426,0;-.5,3.0104,0;.5,3.0104,0;3.962,7.0189,0;2.962,7.0145,0;5.2313,-3.4596,0;4.7313,-4.3256,0;3.8653,-3.8256,0;4.3653,-2.9596,0;2.5872,9.0128,0; |
Duplicates | CHEMBL5199948 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199948.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199948.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199948.sdf |