CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100694_m2_s0 (735)

Formula C₂₈H₂₇F₄O₅

MW 519.52

InChIKey HITATFSDGIRUCG-ISBQBIEWNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 65

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 3

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 2

XLogP3 0

XLogP 6.08

logP 5.6069

PSA 86.99

MR 129.896

ABS 0.56

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -429.1569

PM7_Total_Energy_ev -7145.93235

PM7_Electronic_Energy_ev -63702.02158

PM7_Dipole_Debye 18.75878

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.461

PM7_LUMO_Energy_ev 1.377

PM7_COSMO_Area_square_ang 479.57

PM7_COSMO_Volue_cubic_ang 600.88

PM7_Electron_Affinity_ev -1.377

PM7_Ionization_Energy_ev 5.461

PM7_Energy_Gap_ev 6.838

PM7_Global_Hardness_ev 3.419

PM7_Global_Softness_ev 0.2924831822170225

PM7_Chemical_Potential_ev -2.042

PM7_Electronigativity_ev 2.042

PM7_Back_Donation_Energy_ev -0.85475

PM7_Electrophilicity_ev 0.6097929219069903

OPENEYE_Name (3~{R},5~{S})-6-[2-[(~{S})-(4-fluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]-4,6-dimethyl-phenoxy]-3,5-dihydroxy-hexanoate

SMILES c1cc(cc(c1)C(F)(F)F)C(c2ccc(cc2)F)c3cc(cc(c3OCC(CC(CC(=O)[O-])O)O)C)C

Canonical_SMILES O[C@@H](C[C@H](CC(=O)O)O)COc1c(C)cc(cc1[C@H](c1cccc(c1)C(F)(F)F)c1ccc(cc1)F)C

InChI 1/C28H28F4O5/c1-16-10-17(2)27(37-15-23(34)13-22(33)14-25(35)36)24(11-16)26(18-6-8-21(29)9-7-18)19-4-3-5-20(12-19)28(30,31)32/h3-12,22-23,26,33-34H,13-15H2,1-2H3,(H,35,36)/p-1/fC28H27F4O5/q-1

InChI_3D 1S/C28H28F4O5/c1-16-10-17(2)27(37-15-23(34)13-22(33)14-25(35)36)24(11-16)26(18-6-8-21(29)9-7-18)19-4-3-5-20(12-19)28(30,31)32/h3-12,22-23,26,33-34H,13-15H2,1-2H3,(H,35,36)/t22-,23+,26+/m1/s1

AuxInfo 1/1/N:20,21,1,2,3,4,5,6,7,9,10,8,23,22,24,14,15,11,12,13,18,26,27,16,19,25,17,28,34,35,36,37,31,32,29,30,33/E:(6,7)(8,9)(30,31,32)(35,36)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;;s4d5;s2d8;d3s8;d9s10;s9;d10;d15s16;s6d7;;s14;s15;s19;;;s11s12s16;s22s23;s23s24;s13;s19;d19;s26;s27;s17s24;s18;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s31;s32;/rC:-.8675,.4975,0;;-.8675,1.5027,0;2.7577,1.9999,0;4.259,1.1302,0;3.2616,2.8697,0;4.7629,2,0;.8675,1.5027,0;.4918,-3.6245,0;.4994,-1.8895,0;3.259,1.1346,0;.8675,.4975,0;0,2.0104,0;-.0019,-2.7548,0;1.4969,-3.629,0;1.5046,-1.894,0;2.0085,-2.7637,0;4.2667,2.8742,0;6.7355,-7.9807,0;-1.7519,-2.7471,0;1.9906,-4.4986,0;6.2394,-7.1125,0;5.247,-5.3761,0;4.2546,-3.6396,0;2.3818,-.3797,0;5.7432,-6.2443,0;4.7508,-4.5078,0;0,3.0104,0;6.2317,-8.8445,0;7.7355,-7.9851,0;6.6114,-5.7481,0;5.619,-4.0117,0;3.7584,-2.7714,0;4.768,3.7395,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;2.2577,1.9999,0;4.5077,.6965,0;3.0109,3.3023,0;5.2629,1.9978,0;1.3012,1.7514,0;.2392,-4.0561,0;.2507,-1.4558,0;-1.7541,-3.2471,0;-1.7497,-2.2472,0;-2.2519,-2.7449,0;1.5557,-4.7454,0;2.4254,-4.2518,0;2.2374,-4.9335,0;6.6735,-6.8644,0;5.8052,-7.3606,0;5.6811,-5.128,0;4.8129,-5.6241,0;4.6887,-3.3915,0;3.8205,-3.8877,0;2.8144,-.6303,0;5.3091,-6.4924,0;4.3167,-4.7559,0;7.0433,-6,0;6.0509,-4.2636,0;

Duplicates CHEMBL100694_m2_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100694_m2_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100694_m2_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100694_m2_s0.sdf

Formula	C₂₈H₂₇F₄O₅
MW	519.52
InChIKey	HITATFSDGIRUCG-ISBQBIEWNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	65
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	3
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	2
XLogP3	0
XLogP	6.08
logP	5.6069
PSA	86.99
MR	129.896
ABS	0.56
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-429.1569
PM7_Total_Energy_ev	-7145.93235
PM7_Electronic_Energy_ev	-63702.02158
PM7_Dipole_Debye	18.75878
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.461
PM7_LUMO_Energy_ev	1.377
PM7_COSMO_Area_square_ang	479.57
PM7_COSMO_Volue_cubic_ang	600.88
PM7_Electron_Affinity_ev	-1.377
PM7_Ionization_Energy_ev	5.461
PM7_Energy_Gap_ev	6.838
PM7_Global_Hardness_ev	3.419
PM7_Global_Softness_ev	0.2924831822170225
PM7_Chemical_Potential_ev	-2.042
PM7_Electronigativity_ev	2.042
PM7_Back_Donation_Energy_ev	-0.85475
PM7_Electrophilicity_ev	0.6097929219069903
OPENEYE_Name	(3~{R},5~{S})-6-[2-[(~{S})-(4-fluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]-4,6-dimethyl-phenoxy]-3,5-dihydroxy-hexanoate
SMILES	c1cc(cc(c1)C(F)(F)F)C(c2ccc(cc2)F)c3cc(cc(c3OCC(CC(CC(=O)[O-])O)O)C)C
Canonical_SMILES	O[C@@H](C[C@H](CC(=O)O)O)COc1c(C)cc(cc1[C@H](c1cccc(c1)C(F)(F)F)c1ccc(cc1)F)C
InChI	1/C28H28F4O5/c1-16-10-17(2)27(37-15-23(34)13-22(33)14-25(35)36)24(11-16)26(18-6-8-21(29)9-7-18)19-4-3-5-20(12-19)28(30,31)32/h3-12,22-23,26,33-34H,13-15H2,1-2H3,(H,35,36)/p-1/fC28H27F4O5/q-1
InChI_3D	1S/C28H28F4O5/c1-16-10-17(2)27(37-15-23(34)13-22(33)14-25(35)36)24(11-16)26(18-6-8-21(29)9-7-18)19-4-3-5-20(12-19)28(30,31)32/h3-12,22-23,26,33-34H,13-15H2,1-2H3,(H,35,36)/t22-,23+,26+/m1/s1
AuxInfo	1/1/N:20,21,1,2,3,4,5,6,7,9,10,8,23,22,24,14,15,11,12,13,18,26,27,16,19,25,17,28,34,35,36,37,31,32,29,30,33/E:(6,7)(8,9)(30,31,32)(35,36)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;;s4d5;s2d8;d3s8;d9s10;s9;d10;d15s16;s6d7;;s14;s15;s19;;;s11s12s16;s22s23;s23s24;s13;s19;d19;s26;s27;s17s24;s18;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s31;s32;/rC:-.8675,.4975,0;;-.8675,1.5027,0;2.7577,1.9999,0;4.259,1.1302,0;3.2616,2.8697,0;4.7629,2,0;.8675,1.5027,0;.4918,-3.6245,0;.4994,-1.8895,0;3.259,1.1346,0;.8675,.4975,0;0,2.0104,0;-.0019,-2.7548,0;1.4969,-3.629,0;1.5046,-1.894,0;2.0085,-2.7637,0;4.2667,2.8742,0;6.7355,-7.9807,0;-1.7519,-2.7471,0;1.9906,-4.4986,0;6.2394,-7.1125,0;5.247,-5.3761,0;4.2546,-3.6396,0;2.3818,-.3797,0;5.7432,-6.2443,0;4.7508,-4.5078,0;0,3.0104,0;6.2317,-8.8445,0;7.7355,-7.9851,0;6.6114,-5.7481,0;5.619,-4.0117,0;3.7584,-2.7714,0;4.768,3.7395,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;2.2577,1.9999,0;4.5077,.6965,0;3.0109,3.3023,0;5.2629,1.9978,0;1.3012,1.7514,0;.2392,-4.0561,0;.2507,-1.4558,0;-1.7541,-3.2471,0;-1.7497,-2.2472,0;-2.2519,-2.7449,0;1.5557,-4.7454,0;2.4254,-4.2518,0;2.2374,-4.9335,0;6.6735,-6.8644,0;5.8052,-7.3606,0;5.6811,-5.128,0;4.8129,-5.6241,0;4.6887,-3.3915,0;3.8205,-3.8877,0;2.8144,-.6303,0;5.3091,-6.4924,0;4.3167,-4.7559,0;7.0433,-6,0;6.0509,-4.2636,0;
Duplicates	CHEMBL100694_m2_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100694_m2_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100694_m2_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100694_m2_s0.sdf