CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102168_m2_s0 (2332)

Formula C₂₇H₂₇F₂O₅S

MW 501.57

InChIKey UFSXOKMGOHBXIH-HHKLHLBMNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 14

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 2

XLogP3 0

XLogP 6.21

logP 5.8718

PSA 112.29

MR 131.561

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -312.70165

PM7_Total_Energy_ev -6267.81153

PM7_Electronic_Energy_ev -53803.86103

PM7_Dipole_Debye 33.03278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.159

PM7_LUMO_Energy_ev 0.675

PM7_COSMO_Area_square_ang 484.72

PM7_COSMO_Volue_cubic_ang 597.37

PM7_Electron_Affinity_ev -0.675

PM7_Ionization_Energy_ev 5.159

PM7_Energy_Gap_ev 5.834

PM7_Global_Hardness_ev 2.917

PM7_Global_Softness_ev 0.34281796366129585

PM7_Chemical_Potential_ev -2.242

PM7_Electronigativity_ev 2.242

PM7_Back_Donation_Energy_ev -0.72925

PM7_Electrophilicity_ev 0.8615982173465889

OPENEYE_Name (3~{R},5~{S})-6-[2-(4-fluorophenyl)-4-(4-fluorophenyl)sulfanyl-6-isopropyl-phenoxy]-3,5-dihydroxy-hexanoate

SMILES c1cc(ccc1c2cc(cc(c2OCC(CC(CC(=O)[O-])O)O)C(C)C)Sc3ccc(cc3)F)F

Canonical_SMILES O[C@@H](C[C@H](CC(=O)O)O)COc1c(cc(cc1c1ccc(cc1)F)Sc1ccc(cc1)F)C(C)C

InChI 1/C27H28F2O5S/c1-16(2)24-13-23(35-22-9-7-19(29)8-10-22)14-25(17-3-5-18(28)6-4-17)27(24)34-15-21(31)11-20(30)12-26(32)33/h3-10,13-14,16,20-21,30-31H,11-12,15H2,1-2H3,(H,32,33)/p-1/fC27H27F2O5S/q-1

InChI_3D 1S/C27H28F2O5S/c1-16(2)24-13-23(35-22-9-7-19(29)8-10-22)14-25(17-3-5-18(28)6-4-17)27(24)34-15-21(31)11-20(30)12-26(32)33/h3-10,13-14,16,20-21,30-31H,11-12,15H2,1-2H3,(H,32,33)/t20-,21+/m1/s1

AuxInfo 1/1/N:20,21,1,2,3,4,5,6,7,8,23,22,10,9,24,25,11,15,16,26,27,17,18,13,12,19,14,33,34,30,31,28,29,32,35/E:(1,2)(3,4)(5,6)(7,8)(9,10)(32,33)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;s1d2;d9s11;s10;s12d13;s3d4;s5d6;s7d8;s9d10;;;;s19;;;s13s20s21;s22s23;s23s24;s19;d19;s26;s27;s14s24;s15;s16;s17s18;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;s30;s31;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8673,-6.2719,0;-2.6023,-6.2744,0;-.8688,-5.2667,0;-2.6038,-5.2692,0;-.8698,-1.5039,0;-.0001,-3.0052,0;;0,-1,0;.8697,-2.5013,0;.8653,-1.5013,0;0,2.0104,0;-1.7341,-6.7706,0;-1.737,-4.7603,0;-.8743,-2.509,0;7.5801,-3.6165,0;1.2397,-3.8663,0;2.6046,-3.4963,0;6.7133,-3.1178,0;4.9798,-2.1203,0;3.2464,-1.1228,0;1.7372,-2.9988,0;5.8466,-2.619,0;4.1131,-1.6216,0;7.5815,-4.6165,0;8.4454,-3.1153,0;6.3453,-1.7523,0;4.6118,-.7548,0;2.3796,-.6241,0;0,3.0104,0;-1.7327,-7.7706,0;-1.7396,-3.0103,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4343,-6.5219,0;-3.0346,-6.5257,0;-.4354,-5.0173,0;-3.0379,-5.0211,0;-1.3024,-1.2532,0;.0021,-3.5052,0;1.6734,-4.115,0;.8059,-3.6175,0;.9909,-4.3,0;2.8534,-3.0625,0;3.0384,-3.745,0;2.3559,-3.93,0;6.9627,-2.6844,0;6.464,-3.5512,0;5.2292,-1.6869,0;4.7305,-2.5537,0;3.4957,-.6894,0;2.997,-1.5562,0;1.9859,-2.565,0;5.5972,-3.0524,0;3.8637,-2.0549,0;6.8453,-1.7516,0;5.1118,-.7541,0;

Duplicates CHEMBL102168_m2_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102168_m2_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102168_m2_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102168_m2_s0.sdf

Formula	C₂₇H₂₇F₂O₅S
MW	501.57
InChIKey	UFSXOKMGOHBXIH-HHKLHLBMNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	14
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	2
XLogP3	0
XLogP	6.21
logP	5.8718
PSA	112.29
MR	131.561
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-312.70165
PM7_Total_Energy_ev	-6267.81153
PM7_Electronic_Energy_ev	-53803.86103
PM7_Dipole_Debye	33.03278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.159
PM7_LUMO_Energy_ev	0.675
PM7_COSMO_Area_square_ang	484.72
PM7_COSMO_Volue_cubic_ang	597.37
PM7_Electron_Affinity_ev	-0.675
PM7_Ionization_Energy_ev	5.159
PM7_Energy_Gap_ev	5.834
PM7_Global_Hardness_ev	2.917
PM7_Global_Softness_ev	0.34281796366129585
PM7_Chemical_Potential_ev	-2.242
PM7_Electronigativity_ev	2.242
PM7_Back_Donation_Energy_ev	-0.72925
PM7_Electrophilicity_ev	0.8615982173465889
OPENEYE_Name	(3~{R},5~{S})-6-[2-(4-fluorophenyl)-4-(4-fluorophenyl)sulfanyl-6-isopropyl-phenoxy]-3,5-dihydroxy-hexanoate
SMILES	c1cc(ccc1c2cc(cc(c2OCC(CC(CC(=O)[O-])O)O)C(C)C)Sc3ccc(cc3)F)F
Canonical_SMILES	O[C@@H](C[C@H](CC(=O)O)O)COc1c(cc(cc1c1ccc(cc1)F)Sc1ccc(cc1)F)C(C)C
InChI	1/C27H28F2O5S/c1-16(2)24-13-23(35-22-9-7-19(29)8-10-22)14-25(17-3-5-18(28)6-4-17)27(24)34-15-21(31)11-20(30)12-26(32)33/h3-10,13-14,16,20-21,30-31H,11-12,15H2,1-2H3,(H,32,33)/p-1/fC27H27F2O5S/q-1
InChI_3D	1S/C27H28F2O5S/c1-16(2)24-13-23(35-22-9-7-19(29)8-10-22)14-25(17-3-5-18(28)6-4-17)27(24)34-15-21(31)11-20(30)12-26(32)33/h3-10,13-14,16,20-21,30-31H,11-12,15H2,1-2H3,(H,32,33)/t20-,21+/m1/s1
AuxInfo	1/1/N:20,21,1,2,3,4,5,6,7,8,23,22,10,9,24,25,11,15,16,26,27,17,18,13,12,19,14,33,34,30,31,28,29,32,35/E:(1,2)(3,4)(5,6)(7,8)(9,10)(32,33)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;s1d2;d9s11;s10;s12d13;s3d4;s5d6;s7d8;s9d10;;;;s19;;;s13s20s21;s22s23;s23s24;s19;d19;s26;s27;s14s24;s15;s16;s17s18;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;s30;s31;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8673,-6.2719,0;-2.6023,-6.2744,0;-.8688,-5.2667,0;-2.6038,-5.2692,0;-.8698,-1.5039,0;-.0001,-3.0052,0;;0,-1,0;.8697,-2.5013,0;.8653,-1.5013,0;0,2.0104,0;-1.7341,-6.7706,0;-1.737,-4.7603,0;-.8743,-2.509,0;7.5801,-3.6165,0;1.2397,-3.8663,0;2.6046,-3.4963,0;6.7133,-3.1178,0;4.9798,-2.1203,0;3.2464,-1.1228,0;1.7372,-2.9988,0;5.8466,-2.619,0;4.1131,-1.6216,0;7.5815,-4.6165,0;8.4454,-3.1153,0;6.3453,-1.7523,0;4.6118,-.7548,0;2.3796,-.6241,0;0,3.0104,0;-1.7327,-7.7706,0;-1.7396,-3.0103,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4343,-6.5219,0;-3.0346,-6.5257,0;-.4354,-5.0173,0;-3.0379,-5.0211,0;-1.3024,-1.2532,0;.0021,-3.5052,0;1.6734,-4.115,0;.8059,-3.6175,0;.9909,-4.3,0;2.8534,-3.0625,0;3.0384,-3.745,0;2.3559,-3.93,0;6.9627,-2.6844,0;6.464,-3.5512,0;5.2292,-1.6869,0;4.7305,-2.5537,0;3.4957,-.6894,0;2.997,-1.5562,0;1.9859,-2.565,0;5.5972,-3.0524,0;3.8637,-2.0549,0;6.8453,-1.7516,0;5.1118,-.7541,0;
Duplicates	CHEMBL102168_m2_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102168_m2_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102168_m2_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102168_m2_s0.sdf