CHEMBL100127_s0 (133) |
Formula | C25H31FO4 |
MW | 414.52 |
InChIKey | CGGPCFNVLQHVMI-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 61 |
Number_Heavy_Atoms | 30 |
Number_Rings | 3 |
Number_Bonds | 63 |
Rotat_Bonds | 7 |
Unbranched_Chain | 2 |
Chiral_Centers | 2 |
ONatoms | 4 |
HB_Donor | 1 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 4 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | 5.54 |
logP | 5.3589 |
PSA | 55.76 |
MR | 116.546 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -205.73038 |
PM7_Total_Energy_ev | -5136.49538 |
PM7_Electronic_Energy_ev | -45798.92633 |
PM7_Dipole_Debye | 6.76885 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.033 |
PM7_LUMO_Energy_ev | -0.208 |
PM7_COSMO_Area_square_ang | 425.39 |
PM7_COSMO_Volue_cubic_ang | 529.68 |
PM7_Electron_Affinity_ev | 0.208 |
PM7_Ionization_Energy_ev | 9.033 |
PM7_Energy_Gap_ev | 8.825 |
PM7_Global_Hardness_ev | 4.4125 |
PM7_Global_Softness_ev | 0.22662889518413598 |
PM7_Chemical_Potential_ev | -4.6205 |
PM7_Electronigativity_ev | 4.6205 |
PM7_Back_Donation_Energy_ev | -1.103125 |
PM7_Electrophilicity_ev | 2.419152436260623 |
OPENEYE_Name | (4~{R},6~{S})-6-[[4-~{tert}-butyl-2-(4-fluorophenyl)-6-isopropyl-phenoxy]methyl]-4-hydroxy-tetrahydropyran-2-one |
SMILES | c1cc(ccc1c2cc(cc(c2OCC3CC(CC(=O)O3)O)C(C)C)C(C)(C)C)F |
Canonical_SMILES | O[C@@H]1C[C@@H](COc2c(cc(cc2c2ccc(cc2)F)C(C)(C)C)C(C)C)OC(=O)C1 |
InChI | 1/C25H31FO4/c1-15(2)21-10-17(25(3,4)5)11-22(16-6-8-18(26)9-7-16)24(21)29-14-20-12-19(27)13-23(28)30-20/h6-11,15,19-20,27H,12-14H2,1-5H3 |
InChI_3D | 1S/C25H31FO4/c1-15(2)21-10-17(25(3,4)5)11-22(16-6-8-18(26)9-7-16)24(21)29-14-20-12-19(27)13-23(28)30-20/h6-11,15,19-20,27H,12-14H2,1-5H3/t19-,20+/m1/s1 |
AuxInfo | 1/0/N:18,19,20,21,22,1,2,3,4,6,5,15,14,23,24,7,9,12,16,17,10,8,13,11,25,30,28,26,29,27/E:(1,2)(3,4,5)(6,7)(8,9)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s7;s5d6;s6;s8d10;s3d4;;s13;;s14s15;s15;;;;;;s17;s10s18s19;s9s20s21s22;d13;s13s17;s16;s11s23;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s28;/rC:4.9784,1.068,0;3.2694,.7684,0;5.152,.0779,0;3.443,-.2217,0;4.6379,3.0363,0;3.5279,4.3697,0;4.038,1.4082,0;3.8653,2.3932,0;4.4652,4.0213,0;2.7553,3.7266,0;2.9201,2.7351,0;4.3852,-.572,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;1.4635,5.2738,0;.1777,4.685,0;6.45,4.3723,0;5.1705,5.9095,0;6.5788,5.7807,0;1.2132,2.441,0;1.115,4.3365,0;5.8102,5.1409,0;-1.735,2.0001,0;0,2.0104,0;1.1236,-1.3417,0;2.1516,2.0953,0;4.5578,-1.557,0;5.3612,1.3895,0;2.8,.9405,0;5.6221,-.0922,0;3.0587,-.5416,0;5.1073,2.8641,0;3.4437,4.8626,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;1.3597,1.4149,0;.9948,5.448,0;1.6377,5.7425,0;1.9322,5.0996,0;.3519,5.1536,0;-.291,4.8592,0;.0035,4.2163,0;6.0657,4.0524,0;6.8343,4.6922,0;6.7699,3.988,0;5.5548,6.2293,0;4.8506,6.2937,0;4.7862,5.5896,0;6.8987,5.3964,0;6.2589,6.1649,0;6.9631,6.1005,0;1.3861,2.9102,0;.744,2.6139,0;.9408,3.8678,0;.9521,-1.8113,0; |
Duplicates | CHEMBL100127_s0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100127_s0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100127_s0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100127_s0.sdf |