CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191306 (2533610)

Formula C₂₃H₁₇FO₄S

MW 408.44

InChIKey NVQBNMPXOIMOQX-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 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.39

logP 5.7498

PSA 84

MR 111.269

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.81278

PM7_Total_Energy_ev -4876.69182

PM7_Electronic_Energy_ev -34904.07349

PM7_Dipole_Debye 3.86175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.565

PM7_LUMO_Energy_ev -0.842

PM7_COSMO_Area_square_ang 421.23

PM7_COSMO_Volue_cubic_ang 460.55

PM7_Electron_Affinity_ev 0.842

PM7_Ionization_Energy_ev 8.565

PM7_Energy_Gap_ev 7.723

PM7_Global_Hardness_ev 3.8615

PM7_Global_Softness_ev 0.25896672277612326

PM7_Chemical_Potential_ev -4.7035

PM7_Electronigativity_ev 4.7035

PM7_Back_Donation_Energy_ev -0.965375

PM7_Electrophilicity_ev 2.8645490418231256

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

SMILES c1cc(cc(c1)COc2ccc(c(c2)F)OCC(=O)O)c3ccc4ccsc4c3

Canonical_SMILES OC(=O)COc1ccc(cc1F)OCc1cccc(c1)c1ccc2c(c1)scc2

InChI 1/C23H17FO4S/c24-20-12-19(6-7-21(20)28-14-23(25)26)27-13-15-2-1-3-17(10-15)18-5-4-16-8-9-29-22(16)11-18/h1-12H,13-14H2,(H,25,26)/f/h25H

InChI_3D 1S/C23H17FO4S/c24-20-12-19(6-7-21(20)28-14-23(25)26)27-13-15-2-1-3-17(10-15)18-5-4-16-8-9-29-22(16)11-18/h1-12H,13-14H2,(H,25,26)

AuxInfo 1/1/N:1,5,3,2,4,6,7,8,12,9,10,11,22,23,16,13,14,15,17,19,18,20,21,28,24,25,26,27,29/E:(25,26)/F:1,5,3,2,4,6,7,8,12,9,10,11,22,23,16,13,14,15,17,19,18,20,21,28,25,24,26,27,29/rA:46nCCCCCCCCCCCCCCCCCCCCCCCOOOOFSHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;d6;;;;;d8;s2s8;s3d9;s4d10s14;d5s9;s6d11;s7;s11d18;s10d13;;s16;s21;d21;s21;s17s22;s18s23;s19;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s25;/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;-.8866,5.5161,0;.8455,6.5262,0;.8573,5.5211,0;1.736,1.0058,0;1.6895,9.0337,0;-1.7461,4.0123,0;1.6983,8.0338,0;2.5511,9.5413,0;.8191,9.5261,0;-1.7505,5.0123,0;1.7071,7.0338,0;1.7262,5.0262,0;2.6938,1.3169,0;-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 CHEMBL5191306

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191306.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191306.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191306.sdf

Formula	C₂₃H₁₇FO₄S
MW	408.44
InChIKey	NVQBNMPXOIMOQX-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	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.39
logP	5.7498
PSA	84
MR	111.269
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.81278
PM7_Total_Energy_ev	-4876.69182
PM7_Electronic_Energy_ev	-34904.07349
PM7_Dipole_Debye	3.86175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.565
PM7_LUMO_Energy_ev	-0.842
PM7_COSMO_Area_square_ang	421.23
PM7_COSMO_Volue_cubic_ang	460.55
PM7_Electron_Affinity_ev	0.842
PM7_Ionization_Energy_ev	8.565
PM7_Energy_Gap_ev	7.723
PM7_Global_Hardness_ev	3.8615
PM7_Global_Softness_ev	0.25896672277612326
PM7_Chemical_Potential_ev	-4.7035
PM7_Electronigativity_ev	4.7035
PM7_Back_Donation_Energy_ev	-0.965375
PM7_Electrophilicity_ev	2.8645490418231256
OPENEYE_Name	2-[4-[[3-(benzothiophen-6-yl)phenyl]methoxy]-2-fluoro-phenoxy]acetic acid
SMILES	c1cc(cc(c1)COc2ccc(c(c2)F)OCC(=O)O)c3ccc4ccsc4c3
Canonical_SMILES	OC(=O)COc1ccc(cc1F)OCc1cccc(c1)c1ccc2c(c1)scc2
InChI	1/C23H17FO4S/c24-20-12-19(6-7-21(20)28-14-23(25)26)27-13-15-2-1-3-17(10-15)18-5-4-16-8-9-29-22(16)11-18/h1-12H,13-14H2,(H,25,26)/f/h25H
InChI_3D	1S/C23H17FO4S/c24-20-12-19(6-7-21(20)28-14-23(25)26)27-13-15-2-1-3-17(10-15)18-5-4-16-8-9-29-22(16)11-18/h1-12H,13-14H2,(H,25,26)
AuxInfo	1/1/N:1,5,3,2,4,6,7,8,12,9,10,11,22,23,16,13,14,15,17,19,18,20,21,28,24,25,26,27,29/E:(25,26)/F:1,5,3,2,4,6,7,8,12,9,10,11,22,23,16,13,14,15,17,19,18,20,21,28,25,24,26,27,29/rA:46nCCCCCCCCCCCCCCCCCCCCCCCOOOOFSHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;d6;;;;;d8;s2s8;s3d9;s4d10s14;d5s9;s6d11;s7;s11d18;s10d13;;s16;s21;d21;s21;s17s22;s18s23;s19;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s25;/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;-.8866,5.5161,0;.8455,6.5262,0;.8573,5.5211,0;1.736,1.0058,0;1.6895,9.0337,0;-1.7461,4.0123,0;1.6983,8.0338,0;2.5511,9.5413,0;.8191,9.5261,0;-1.7505,5.0123,0;1.7071,7.0338,0;1.7262,5.0262,0;2.6938,1.3169,0;-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	CHEMBL5191306
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191306.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191306.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191306.sdf