CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192040 (2534396)

Formula C₂₃H₂₀FNO₆

MW 425.41

InChIKey BFICVACAQOIEIP-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.33

logP 4.202

PSA 94.09

MR 111.156

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.75004

PM7_Total_Energy_ev -5517.31198

PM7_Electronic_Energy_ev -39471.45498

PM7_Dipole_Debye 2.80226

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.508

PM7_LUMO_Energy_ev -0.684

PM7_COSMO_Area_square_ang 446.96

PM7_COSMO_Volue_cubic_ang 483.47

PM7_Electron_Affinity_ev 0.684

PM7_Ionization_Energy_ev 8.508

PM7_Energy_Gap_ev 7.824

PM7_Global_Hardness_ev 3.912

PM7_Global_Softness_ev 0.2556237218813906

PM7_Chemical_Potential_ev -4.596

PM7_Electronigativity_ev 4.596

PM7_Back_Donation_Energy_ev -0.978

PM7_Electrophilicity_ev 2.69979754601227

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

SMILES c1cc(cc(c1)OCc2ccc(c(c2)F)OCC(=O)O)C(=O)Nc3ccc(cc3)OC

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

InChI 1/C23H20FNO6/c1-29-18-8-6-17(7-9-18)25-23(28)16-3-2-4-19(12-16)30-13-15-5-10-21(20(24)11-15)31-14-22(26)27/h2-12H,13-14H2,1H3,(H,25,28)(H,26,27)/f/h25-26H

InChI_3D 1S/C23H20FNO6/c1-29-18-8-6-17(7-9-18)25-23(28)16-3-2-4-19(12-16)30-13-15-5-10-21(20(24)11-15)31-14-22(26)27/h2-12H,13-14H2,1H3,(H,25,28)(H,26,27)

AuxInfo 1/1/N:21,1,2,6,3,4,5,8,9,7,11,10,22,23,13,12,14,15,16,18,17,20,19,31,24,26,27,25,28,29,30/E:(6,7)(8,9)(26,27)/F:21,1,2,6,3,4,5,8,9,7,11,10,22,23,13,12,14,15,16,18,17,20,19,31,24,27,26,25,28,29,30/E:(6,7)(8,9)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOFHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;d4;s5;;;s2d10;s3d11;s4d5;s8d9;d6s10;s7;s11d17;s12;;;s13;s20;s14s19;d19;d20;s20;s15s21;s16s22;s17s23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s23;s23;s24;s27;/rC:-.8675,.4975,0;;-2.5988,3.5116,0;2.5923,-2.505,0;3.462,-1.0037,0;-.8675,1.5027,0;-3.467,4.0079,0;3.4621,-3.0089,0;4.3318,-1.5076,0;.8675,1.5027,0;-1.7335,5.0156,0;.8675,.4975,0;-1.7321,4.0104,0;2.5966,-1.505,0;4.3362,-2.5127,0;0,2.0104,0;-3.4685,5.0131,0;-2.6017,5.522,0;1.7328,-.0038,0;-6.0644,4.5017,0;5.2001,-4.014,0;-.866,3.5104,0;-5.2005,5.0055,0;1.7313,-1.0038,0;2.5995,.495,0;-6.9326,4.9978,0;-6.06,3.5017,0;5.2015,-3.014,0;0,3.0104,0;-4.3367,5.5093,0;-2.6032,6.522,0;-1.3001,.2469,0;0,-.5,0;-2.5981,3.0116,0;2.1586,-2.7538,0;3.462,-.5037,0;-1.3012,1.7514,0;-3.8993,3.7566,0;3.4599,-3.5089,0;4.7644,-1.2569,0;1.3012,1.7514,0;-1.3001,5.2649,0;4.7001,-4.0133,0;5.7001,-4.0147,0;5.1994,-4.514,0;-.616,3.9434,0;-1.116,3.0774,0;-5.4524,5.4374,0;-4.9486,4.5735,0;1.298,-1.2531,0;-6.4919,3.2498,0;

Duplicates CHEMBL5192040

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192040.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192040.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192040.sdf

Formula	C₂₃H₂₀FNO₆
MW	425.41
InChIKey	BFICVACAQOIEIP-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.33
logP	4.202
PSA	94.09
MR	111.156
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.75004
PM7_Total_Energy_ev	-5517.31198
PM7_Electronic_Energy_ev	-39471.45498
PM7_Dipole_Debye	2.80226
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.508
PM7_LUMO_Energy_ev	-0.684
PM7_COSMO_Area_square_ang	446.96
PM7_COSMO_Volue_cubic_ang	483.47
PM7_Electron_Affinity_ev	0.684
PM7_Ionization_Energy_ev	8.508
PM7_Energy_Gap_ev	7.824
PM7_Global_Hardness_ev	3.912
PM7_Global_Softness_ev	0.2556237218813906
PM7_Chemical_Potential_ev	-4.596
PM7_Electronigativity_ev	4.596
PM7_Back_Donation_Energy_ev	-0.978
PM7_Electrophilicity_ev	2.69979754601227
OPENEYE_Name	2-[2-fluoro-4-[[3-[(4-methoxyphenyl)carbamoyl]phenoxy]methyl]phenoxy]acetic acid
SMILES	c1cc(cc(c1)OCc2ccc(c(c2)F)OCC(=O)O)C(=O)Nc3ccc(cc3)OC
Canonical_SMILES	COc1ccc(cc1)NC(=O)c1cccc(c1)OCc1ccc(c(c1)F)OCC(=O)O
InChI	1/C23H20FNO6/c1-29-18-8-6-17(7-9-18)25-23(28)16-3-2-4-19(12-16)30-13-15-5-10-21(20(24)11-15)31-14-22(26)27/h2-12H,13-14H2,1H3,(H,25,28)(H,26,27)/f/h25-26H
InChI_3D	1S/C23H20FNO6/c1-29-18-8-6-17(7-9-18)25-23(28)16-3-2-4-19(12-16)30-13-15-5-10-21(20(24)11-15)31-14-22(26)27/h2-12H,13-14H2,1H3,(H,25,28)(H,26,27)
AuxInfo	1/1/N:21,1,2,6,3,4,5,8,9,7,11,10,22,23,13,12,14,15,16,18,17,20,19,31,24,26,27,25,28,29,30/E:(6,7)(8,9)(26,27)/F:21,1,2,6,3,4,5,8,9,7,11,10,22,23,13,12,14,15,16,18,17,20,19,31,24,27,26,25,28,29,30/E:(6,7)(8,9)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOFHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;d4;s5;;;s2d10;s3d11;s4d5;s8d9;d6s10;s7;s11d17;s12;;;s13;s20;s14s19;d19;d20;s20;s15s21;s16s22;s17s23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s23;s23;s24;s27;/rC:-.8675,.4975,0;;-2.5988,3.5116,0;2.5923,-2.505,0;3.462,-1.0037,0;-.8675,1.5027,0;-3.467,4.0079,0;3.4621,-3.0089,0;4.3318,-1.5076,0;.8675,1.5027,0;-1.7335,5.0156,0;.8675,.4975,0;-1.7321,4.0104,0;2.5966,-1.505,0;4.3362,-2.5127,0;0,2.0104,0;-3.4685,5.0131,0;-2.6017,5.522,0;1.7328,-.0038,0;-6.0644,4.5017,0;5.2001,-4.014,0;-.866,3.5104,0;-5.2005,5.0055,0;1.7313,-1.0038,0;2.5995,.495,0;-6.9326,4.9978,0;-6.06,3.5017,0;5.2015,-3.014,0;0,3.0104,0;-4.3367,5.5093,0;-2.6032,6.522,0;-1.3001,.2469,0;0,-.5,0;-2.5981,3.0116,0;2.1586,-2.7538,0;3.462,-.5037,0;-1.3012,1.7514,0;-3.8993,3.7566,0;3.4599,-3.5089,0;4.7644,-1.2569,0;1.3012,1.7514,0;-1.3001,5.2649,0;4.7001,-4.0133,0;5.7001,-4.0147,0;5.1994,-4.514,0;-.616,3.9434,0;-1.116,3.0774,0;-5.4524,5.4374,0;-4.9486,4.5735,0;1.298,-1.2531,0;-6.4919,3.2498,0;
Duplicates	CHEMBL5192040
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192040.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192040.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192040.sdf