CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196452 (2539241)

Formula C₂₃H₁₇FO₅

MW 392.38

InChIKey UXHFHNMRTHBCDJ-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 2

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 0

XLogP3 0

XLogP 4.65

logP 5.2813

PSA 68.9

MR 105.658

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.71854

PM7_Total_Energy_ev -4994.51723

PM7_Electronic_Energy_ev -35303.31893

PM7_Dipole_Debye 3.70889

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.9

PM7_LUMO_Energy_ev -0.676

PM7_COSMO_Area_square_ang 410.2

PM7_COSMO_Volue_cubic_ang 445.86

PM7_Electron_Affinity_ev 0.676

PM7_Ionization_Energy_ev 8.9

PM7_Energy_Gap_ev 8.224

PM7_Global_Hardness_ev 4.112

PM7_Global_Softness_ev 0.24319066147859922

PM7_Chemical_Potential_ev -4.788

PM7_Electronigativity_ev 4.788

PM7_Back_Donation_Energy_ev -1.028

PM7_Electrophilicity_ev 2.787566147859922

OPENEYE_Name 2-[4-[[3-(benzofuran-6-yl)phenyl]methoxy]-2-fluoro-phenoxy]acetic acid

SMILES c1cc(cc(c1)COc2ccc(c(c2)F)OCC(=O)O)c3ccc4ccoc4c3

Canonical_SMILES OC(=O)COc1ccc(cc1F)OCc1cccc(c1)c1ccc2c(c1)occ2

InChI 1/C23H17FO5/c24-20-12-19(6-7-21(20)29-14-23(25)26)28-13-15-2-1-3-17(10-15)18-5-4-16-8-9-27-22(16)11-18/h1-12H,13-14H2,(H,25,26)/f/h25H

InChI_3D 1S/C23H17FO5/c24-20-12-19(6-7-21(20)29-14-23(25)26)28-13-15-2-1-3-17(10-15)18-5-4-16-8-9-27-22(16)11-18/h1-12H,13-14H2,(H,25,26)

AuxInfo 1/1/N:1,5,3,2,4,6,7,8,12,9,10,11,22,23,16,13,14,15,18,20,19,17,21,29,24,26,25,27,28/E:(25,26)/F:1,5,3,2,4,6,7,8,12,9,10,11,22,23,16,13,14,15,18,20,19,17,21,29,26,24,25,27,28/rA:46nCCCCCCCCCCCCCCCCCCCCCCCOOOOOFHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;d6;;;;;d8;s2s8;s3d9;s4d10s14;d5s9;s10d13;s6d11;s7;s11d19;;s16;s21;d21;s12s17;s21;s18s22;s19s23;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s26;/rC:-2.6025,1.4956,0;.868,-.4978,0;-1.7328,1.0019,0;;-2.6069,2.5008,0;-.8896,6.5161,0;-.028,7.0237,0;2.6938,-.3125,0;-.8719,2.5084,0;.868,1.5138,0;-.0132,5.0186,0;3.2858,.5023,0;1.736,-.0012,0;-.8675,1.5032,0;0,1.0058,0;-1.7417,3.0123,0;1.736,1.0058,0;-.8866,5.5161,0;.8455,6.5262,0;.8573,5.5211,0;1.6895,9.0337,0;-1.7461,4.0123,0;1.6983,8.0338,0;2.5511,9.5413,0;2.6938,1.3169,0;.8191,9.5261,0;-1.7505,5.0123,0;1.7071,7.0338,0;1.7262,5.0262,0;-3.034,1.2431,0;.8677,-.9978,0;-1.7306,.5019,0;-.4327,-.2506,0;-3.0417,2.7476,0;-1.3241,6.7636,0;-.0316,7.5237,0;2.8483,-.788,0;-.4393,2.7591,0;.868,2.0138,0;-.0117,4.5186,0;3.7858,.5023,0;-2.2461,4.0101,0;-1.2461,4.0145,0;2.1983,8.0382,0;1.1983,8.0294,0;.8147,10.0261,0;

Duplicates CHEMBL5196452

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196452.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196452.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196452.sdf

Formula	C₂₃H₁₇FO₅
MW	392.38
InChIKey	UXHFHNMRTHBCDJ-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	2
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	0
XLogP3	0
XLogP	4.65
logP	5.2813
PSA	68.9
MR	105.658
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.71854
PM7_Total_Energy_ev	-4994.51723
PM7_Electronic_Energy_ev	-35303.31893
PM7_Dipole_Debye	3.70889
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.9
PM7_LUMO_Energy_ev	-0.676
PM7_COSMO_Area_square_ang	410.2
PM7_COSMO_Volue_cubic_ang	445.86
PM7_Electron_Affinity_ev	0.676
PM7_Ionization_Energy_ev	8.9
PM7_Energy_Gap_ev	8.224
PM7_Global_Hardness_ev	4.112
PM7_Global_Softness_ev	0.24319066147859922
PM7_Chemical_Potential_ev	-4.788
PM7_Electronigativity_ev	4.788
PM7_Back_Donation_Energy_ev	-1.028
PM7_Electrophilicity_ev	2.787566147859922
OPENEYE_Name	2-[4-[[3-(benzofuran-6-yl)phenyl]methoxy]-2-fluoro-phenoxy]acetic acid
SMILES	c1cc(cc(c1)COc2ccc(c(c2)F)OCC(=O)O)c3ccc4ccoc4c3
Canonical_SMILES	OC(=O)COc1ccc(cc1F)OCc1cccc(c1)c1ccc2c(c1)occ2
InChI	1/C23H17FO5/c24-20-12-19(6-7-21(20)29-14-23(25)26)28-13-15-2-1-3-17(10-15)18-5-4-16-8-9-27-22(16)11-18/h1-12H,13-14H2,(H,25,26)/f/h25H
InChI_3D	1S/C23H17FO5/c24-20-12-19(6-7-21(20)29-14-23(25)26)28-13-15-2-1-3-17(10-15)18-5-4-16-8-9-27-22(16)11-18/h1-12H,13-14H2,(H,25,26)
AuxInfo	1/1/N:1,5,3,2,4,6,7,8,12,9,10,11,22,23,16,13,14,15,18,20,19,17,21,29,24,26,25,27,28/E:(25,26)/F:1,5,3,2,4,6,7,8,12,9,10,11,22,23,16,13,14,15,18,20,19,17,21,29,26,24,25,27,28/rA:46nCCCCCCCCCCCCCCCCCCCCCCCOOOOOFHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;d6;;;;;d8;s2s8;s3d9;s4d10s14;d5s9;s10d13;s6d11;s7;s11d19;;s16;s21;d21;s12s17;s21;s18s22;s19s23;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s26;/rC:-2.6025,1.4956,0;.868,-.4978,0;-1.7328,1.0019,0;;-2.6069,2.5008,0;-.8896,6.5161,0;-.028,7.0237,0;2.6938,-.3125,0;-.8719,2.5084,0;.868,1.5138,0;-.0132,5.0186,0;3.2858,.5023,0;1.736,-.0012,0;-.8675,1.5032,0;0,1.0058,0;-1.7417,3.0123,0;1.736,1.0058,0;-.8866,5.5161,0;.8455,6.5262,0;.8573,5.5211,0;1.6895,9.0337,0;-1.7461,4.0123,0;1.6983,8.0338,0;2.5511,9.5413,0;2.6938,1.3169,0;.8191,9.5261,0;-1.7505,5.0123,0;1.7071,7.0338,0;1.7262,5.0262,0;-3.034,1.2431,0;.8677,-.9978,0;-1.7306,.5019,0;-.4327,-.2506,0;-3.0417,2.7476,0;-1.3241,6.7636,0;-.0316,7.5237,0;2.8483,-.788,0;-.4393,2.7591,0;.868,2.0138,0;-.0117,4.5186,0;3.7858,.5023,0;-2.2461,4.0101,0;-1.2461,4.0145,0;2.1983,8.0382,0;1.1983,8.0294,0;.8147,10.0261,0;
Duplicates	CHEMBL5196452
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196452.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196452.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196452.sdf