CHEMBL100165_m2_s0 (180) |
Formula | C24H30FO5 |
MW | 417.5 |
InChIKey | GWJDCGLHTDEKGT-UVEUCGHHNA-M |
Entry_Date | 2023-09-01 |
Net_Charge | -1 |
Number_Atoms | 61 |
Number_Heavy_Atoms | 30 |
Number_Rings | 2 |
Number_Bonds | 62 |
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 | 0 |
XLogP3 | 0 |
XLogP | 4.93 |
logP | 4.7049 |
PSA | 86.99 |
MR | 115.618 |
ABS | 0.56 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -310.36829 |
PM7_Total_Energy_ev | -5297.93447 |
PM7_Electronic_Energy_ev | -45098.3599 |
PM7_Dipole_Debye | 30.35146 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -5.075 |
PM7_LUMO_Energy_ev | 1.342 |
PM7_COSMO_Area_square_ang | 437.18 |
PM7_COSMO_Volue_cubic_ang | 524.31 |
PM7_Electron_Affinity_ev | -1.342 |
PM7_Ionization_Energy_ev | 5.075 |
PM7_Energy_Gap_ev | 6.417 |
PM7_Global_Hardness_ev | 3.2085 |
PM7_Global_Softness_ev | 0.31167212092878294 |
PM7_Chemical_Potential_ev | -1.8665 |
PM7_Electronigativity_ev | 1.8665 |
PM7_Back_Donation_Energy_ev | -0.802125 |
PM7_Electrophilicity_ev | 0.5429051347981924 |
OPENEYE_Name | (3~{R},5~{S})-6-[2-(4-fluorophenyl)-4,6-diisopropyl-phenoxy]-3,5-dihydroxy-hexanoate |
SMILES | c1cc(ccc1c2cc(cc(c2OCC(CC(CC(=O)[O-])O)O)C(C)C)C(C)C)F |
Canonical_SMILES | O[C@@H](C[C@H](CC(=O)O)O)COc1c(cc(cc1c1ccc(cc1)F)C(C)C)C(C)C |
InChI | 1/C24H31FO5/c1-14(2)17-9-21(15(3)4)24(22(10-17)16-5-7-18(25)8-6-16)30-13-20(27)11-19(26)12-23(28)29/h5-10,14-15,19-20,26-27H,11-13H2,1-4H3,(H,28,29)/p-1/fC24H30FO5/q-1 |
InChI_3D | 1S/C24H31FO5/c1-14(2)17-9-21(15(3)4)24(22(10-17)16-5-7-18(25)8-6-16)30-13-20(27)11-19(26)12-23(28)29/h5-10,14-15,19-20,26-27H,11-13H2,1-4H3,(H,28,29)/t19-,20+/m1/s1 |
AuxInfo | 1/1/N:14,15,16,17,1,2,3,4,6,5,19,18,20,21,22,7,9,12,23,24,10,8,13,11,30,27,28,25,26,29/E:(1,2)(3,4)(5,6)(7,8)(28,29)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s7;s5d6;s6;s8d10;s3d4;;;;;;s13;;;s9s14s15;s10s16s17;s18s19;s19s20;s13;d13;s23;s24;s11s20;s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s27;s28;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.872,-1.5,0;.0089,-3.0051,0;;0,-1,0;.8721,-2.5001,0;-.8631,-2.5051,0;-.872,-1.5,0;0,2.0104,0;-7.5774,-3.6448,0;2.237,-2.13,0;2.607,-3.4949,0;-1.8683,-4.2521,0;-3.2365,-3.8941,0;-6.7128,-3.1422,0;-4.9837,-2.1371,0;-3.2546,-1.132,0;1.7396,-2.9975,0;-2.3734,-3.389,0;-5.8483,-2.6397,0;-4.1192,-1.6346,0;-7.5744,-4.6448,0;-8.4449,-3.1474,0;-6.3508,-1.7751,0;-4.6217,-.77,0;-2.3901,-.6295,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3046,-1.2494,0;.0111,-3.5051,0;2.6707,-2.3787,0;1.8032,-1.8813,0;2.4857,-1.6963,0;2.3583,-3.9287,0;2.8558,-3.0612,0;3.0408,-3.7437,0;-1.4368,-3.9995,0;-1.6158,-4.6836,0;-2.2998,-4.5046,0;-2.9839,-4.3257,0;-3.489,-3.4626,0;-3.668,-4.1467,0;-6.9641,-2.71,0;-6.4615,-3.5745,0;-5.235,-1.7049,0;-4.7324,-2.5694,0;-3.5059,-.6998,0;-3.0033,-1.5643,0;1.4908,-3.4313,0;-2.626,-2.9575,0;-5.597,-3.072,0;-3.8679,-2.0669,0;-6.8508,-1.7766,0;-5.1217,-.7715,0; |
Duplicates | CHEMBL100165_m2_s0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100165_m2_s0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100165_m2_s0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100165_m2_s0.sdf |