CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196445 (2539238)

Formula C₂₂H₁₉FO₅

MW 382.39

InChIKey SXMWUMBQVZCLHK-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 9

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 4.27

logP 4.5437

PSA 64.99

MR 102.378

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.88588

PM7_Total_Energy_ev -4899.35393

PM7_Electronic_Energy_ev -34070.17396

PM7_Dipole_Debye 4.67992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.866

PM7_LUMO_Energy_ev -0.484

PM7_COSMO_Area_square_ang 410.19

PM7_COSMO_Volue_cubic_ang 444.2

PM7_Electron_Affinity_ev 0.484

PM7_Ionization_Energy_ev 8.866

PM7_Energy_Gap_ev 8.382

PM7_Global_Hardness_ev 4.191

PM7_Global_Softness_ev 0.23860653781913624

PM7_Chemical_Potential_ev -4.675

PM7_Electronigativity_ev 4.675

PM7_Back_Donation_Energy_ev -1.04775

PM7_Electrophilicity_ev 2.60744750656168

OPENEYE_Name 2-[2-fluoro-4-[[3-(4-methoxyphenyl)phenoxy]methyl]phenoxy]acetic acid

SMILES c1cc(cc(c1)OCc2ccc(c(c2)F)OCC(=O)O)c3ccc(cc3)OC

Canonical_SMILES COc1ccc(cc1)c1cccc(c1)OCc1ccc(c(c1)F)OCC(=O)O

InChI 1/C22H19FO5/c1-26-18-8-6-16(7-9-18)17-3-2-4-19(12-17)27-13-15-5-10-21(20(23)11-15)28-14-22(24)25/h2-12H,13-14H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C22H19FO5/c1-26-18-8-6-16(7-9-18)17-3-2-4-19(12-17)27-13-15-5-10-21(20(23)11-15)28-14-22(24)25/h2-12H,13-14H2,1H3,(H,24,25)

AuxInfo 1/1/N:20,1,2,6,5,3,4,7,8,9,11,10,21,22,14,12,13,15,16,18,17,19,28,23,24,25,26,27/E:(6,7)(8,9)(24,25)/F:20,1,2,6,5,3,4,7,8,9,11,10,21,22,14,12,13,15,16,18,17,19,28,24,23,25,26,27/E:(6,7)(8,9)/rA:47nCCCCCCCCCCCCCCCCCCCCCCOOOOOFHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s4;d5;;;s3d4;s2d10s12;s5d11;s7d8;d6s10;s9;s11d17;;;s14;s19;d19;s19;s15s20;s16s21;s17s22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s22;s22;s24;/rC:-.8675,.4975,0;;1.7284,-1.0038,0;2.5981,.4975,0;-2.5988,3.5116,0;-.8675,1.5027,0;2.5982,-1.5076,0;3.4679,-.0063,0;-3.467,4.0079,0;.8675,1.5027,0;-1.7335,5.0156,0;1.7328,-.0038,0;.8675,.4975,0;-1.7321,4.0104,0;3.4724,-1.0115,0;0,2.0104,0;-3.4685,5.0131,0;-2.6017,5.522,0;-6.0644,4.5017,0;4.3362,-2.5127,0;-.866,3.5104,0;-5.2005,5.0055,0;-6.9326,4.9978,0;-6.06,3.5017,0;4.3377,-1.5127,0;0,3.0104,0;-4.3367,5.5093,0;-2.6032,6.522,0;-1.3001,.2469,0;0,-.5,0;1.2947,-1.2525,0;2.5981,.9975,0;-2.5981,3.0116,0;-1.3012,1.7514,0;2.596,-2.0076,0;3.9006,.2443,0;-3.8993,3.7566,0;1.3012,1.7514,0;-1.3001,5.2649,0;3.8362,-2.512,0;4.8362,-2.5135,0;4.3355,-3.0127,0;-.616,3.9434,0;-1.116,3.0774,0;-5.4524,5.4374,0;-4.9486,4.5735,0;-6.4919,3.2498,0;

Duplicates CHEMBL5196445

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196445.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196445.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196445.sdf

Formula	C₂₂H₁₉FO₅
MW	382.39
InChIKey	SXMWUMBQVZCLHK-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	9
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	4.27
logP	4.5437
PSA	64.99
MR	102.378
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.88588
PM7_Total_Energy_ev	-4899.35393
PM7_Electronic_Energy_ev	-34070.17396
PM7_Dipole_Debye	4.67992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.866
PM7_LUMO_Energy_ev	-0.484
PM7_COSMO_Area_square_ang	410.19
PM7_COSMO_Volue_cubic_ang	444.2
PM7_Electron_Affinity_ev	0.484
PM7_Ionization_Energy_ev	8.866
PM7_Energy_Gap_ev	8.382
PM7_Global_Hardness_ev	4.191
PM7_Global_Softness_ev	0.23860653781913624
PM7_Chemical_Potential_ev	-4.675
PM7_Electronigativity_ev	4.675
PM7_Back_Donation_Energy_ev	-1.04775
PM7_Electrophilicity_ev	2.60744750656168
OPENEYE_Name	2-[2-fluoro-4-[[3-(4-methoxyphenyl)phenoxy]methyl]phenoxy]acetic acid
SMILES	c1cc(cc(c1)OCc2ccc(c(c2)F)OCC(=O)O)c3ccc(cc3)OC
Canonical_SMILES	COc1ccc(cc1)c1cccc(c1)OCc1ccc(c(c1)F)OCC(=O)O
InChI	1/C22H19FO5/c1-26-18-8-6-16(7-9-18)17-3-2-4-19(12-17)27-13-15-5-10-21(20(23)11-15)28-14-22(24)25/h2-12H,13-14H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C22H19FO5/c1-26-18-8-6-16(7-9-18)17-3-2-4-19(12-17)27-13-15-5-10-21(20(23)11-15)28-14-22(24)25/h2-12H,13-14H2,1H3,(H,24,25)
AuxInfo	1/1/N:20,1,2,6,5,3,4,7,8,9,11,10,21,22,14,12,13,15,16,18,17,19,28,23,24,25,26,27/E:(6,7)(8,9)(24,25)/F:20,1,2,6,5,3,4,7,8,9,11,10,21,22,14,12,13,15,16,18,17,19,28,24,23,25,26,27/E:(6,7)(8,9)/rA:47nCCCCCCCCCCCCCCCCCCCCCCOOOOOFHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s4;d5;;;s3d4;s2d10s12;s5d11;s7d8;d6s10;s9;s11d17;;;s14;s19;d19;s19;s15s20;s16s21;s17s22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s22;s22;s24;/rC:-.8675,.4975,0;;1.7284,-1.0038,0;2.5981,.4975,0;-2.5988,3.5116,0;-.8675,1.5027,0;2.5982,-1.5076,0;3.4679,-.0063,0;-3.467,4.0079,0;.8675,1.5027,0;-1.7335,5.0156,0;1.7328,-.0038,0;.8675,.4975,0;-1.7321,4.0104,0;3.4724,-1.0115,0;0,2.0104,0;-3.4685,5.0131,0;-2.6017,5.522,0;-6.0644,4.5017,0;4.3362,-2.5127,0;-.866,3.5104,0;-5.2005,5.0055,0;-6.9326,4.9978,0;-6.06,3.5017,0;4.3377,-1.5127,0;0,3.0104,0;-4.3367,5.5093,0;-2.6032,6.522,0;-1.3001,.2469,0;0,-.5,0;1.2947,-1.2525,0;2.5981,.9975,0;-2.5981,3.0116,0;-1.3012,1.7514,0;2.596,-2.0076,0;3.9006,.2443,0;-3.8993,3.7566,0;1.3012,1.7514,0;-1.3001,5.2649,0;3.8362,-2.512,0;4.8362,-2.5135,0;4.3355,-3.0127,0;-.616,3.9434,0;-1.116,3.0774,0;-5.4524,5.4374,0;-4.9486,4.5735,0;-6.4919,3.2498,0;
Duplicates	CHEMBL5196445
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196445.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196445.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196445.sdf