CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190883 (2533143)

Formula C₂₃H₂₁FO₅

MW 396.42

InChIKey AAPAORIXJDXFOD-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 52

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 4.57

logP 4.8521

PSA 64.99

MR 107.344

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.83357

PM7_Total_Energy_ev -5049.39715

PM7_Electronic_Energy_ev -36738.06343

PM7_Dipole_Debye 4.59137

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.836

PM7_LUMO_Energy_ev -0.427

PM7_COSMO_Area_square_ang 423.69

PM7_COSMO_Volue_cubic_ang 467.73

PM7_Electron_Affinity_ev 0.427

PM7_Ionization_Energy_ev 8.836

PM7_Energy_Gap_ev 8.409

PM7_Global_Hardness_ev 4.2045

PM7_Global_Softness_ev 0.23784040908550363

PM7_Chemical_Potential_ev -4.6315

PM7_Electronigativity_ev 4.6315

PM7_Back_Donation_Energy_ev -1.051125

PM7_Electrophilicity_ev 2.5509326019740755

OPENEYE_Name 2-[2-fluoro-4-[[3-(5-methoxy-2-methyl-phenyl)phenyl]methoxy]phenoxy]acetic acid

SMILES c1cc(cc(c1)COc2ccc(c(c2)F)OCC(=O)O)c3cc(ccc3C)OC

Canonical_SMILES COc1ccc(c(c1)c1cccc(c1)COc1ccc(c(c1)F)OCC(=O)O)C

InChI 1/C23H21FO5/c1-15-6-7-18(27-2)11-20(15)17-5-3-4-16(10-17)13-28-19-8-9-22(21(24)12-19)29-14-23(25)26/h3-12H,13-14H2,1-2H3,(H,25,26)/f/h25H

InChI_3D 1S/C23H21FO5/c1-15-6-7-18(27-2)11-20(15)17-5-3-4-16(10-17)13-28-19-8-9-22(21(24)12-19)29-14-23(25)26/h3-12H,13-14H2,1-2H3,(H,25,26)

AuxInfo 1/1/N:20,21,1,3,2,4,5,6,7,8,9,10,22,23,14,13,11,15,16,12,18,17,19,29,24,25,26,27,28/E:(25,26)/F:20,21,1,3,2,4,5,6,7,8,9,10,22,23,14,13,11,15,16,12,18,17,19,29,25,24,26,27,28/rA:50nCCCCCCCCCCCCCCCCCCCCCCCOOOOOFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;;;;s2d8;s9s11;d3s8;s4d12;s5d9;s6d10;s7;s10d17;;s14;;s13;s19;d19;s19;s15s21;s16s22;s17s23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s25;/rC:-.8675,.4975,0;;-.8675,1.5027,0;3.2449,-1.8848,0;4.1169,-1.3847,0;.8675,5.5104,0;1.7313,6.0142,0;.8675,1.5027,0;3.2538,.1204,0;1.7373,4.0091,0;.8675,.4975,0;2.3818,-.3797,0;0,2.0104,0;2.3818,-1.3797,0;4.1257,-.3796,0;.866,4.5104,0;2.6026,5.5129,0;2.61,4.5078,0;3.4576,8.0167,0;1.5143,-1.8772,0;5.8578,-.3846,0;0,3.0104,0;3.462,7.0167,0;4.3214,8.5205,0;2.5894,8.5128,0;4.9932,.1179,0;0,4.0104,0;3.4664,6.0167,0;3.4767,4.009,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;3.2427,-2.3848,0;4.5484,-1.6372,0;.4341,5.7598,0;1.7299,6.5142,0;1.3012,1.7514,0;3.2537,.6204,0;1.7365,3.5091,0;1.2656,-1.4435,0;1.763,-2.311,0;1.0806,-2.126,0;5.6065,-.8169,0;6.109,.0477,0;6.2901,-.6359,0;-.5,3.0104,0;.5,3.0104,0;3.962,7.0189,0;2.962,7.0145,0;2.5872,9.0128,0;

Duplicates CHEMBL5190883

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190883.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190883.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190883.sdf

Formula	C₂₃H₂₁FO₅
MW	396.42
InChIKey	AAPAORIXJDXFOD-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	52
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	4.57
logP	4.8521
PSA	64.99
MR	107.344
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.83357
PM7_Total_Energy_ev	-5049.39715
PM7_Electronic_Energy_ev	-36738.06343
PM7_Dipole_Debye	4.59137
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.836
PM7_LUMO_Energy_ev	-0.427
PM7_COSMO_Area_square_ang	423.69
PM7_COSMO_Volue_cubic_ang	467.73
PM7_Electron_Affinity_ev	0.427
PM7_Ionization_Energy_ev	8.836
PM7_Energy_Gap_ev	8.409
PM7_Global_Hardness_ev	4.2045
PM7_Global_Softness_ev	0.23784040908550363
PM7_Chemical_Potential_ev	-4.6315
PM7_Electronigativity_ev	4.6315
PM7_Back_Donation_Energy_ev	-1.051125
PM7_Electrophilicity_ev	2.5509326019740755
OPENEYE_Name	2-[2-fluoro-4-[[3-(5-methoxy-2-methyl-phenyl)phenyl]methoxy]phenoxy]acetic acid
SMILES	c1cc(cc(c1)COc2ccc(c(c2)F)OCC(=O)O)c3cc(ccc3C)OC
Canonical_SMILES	COc1ccc(c(c1)c1cccc(c1)COc1ccc(c(c1)F)OCC(=O)O)C
InChI	1/C23H21FO5/c1-15-6-7-18(27-2)11-20(15)17-5-3-4-16(10-17)13-28-19-8-9-22(21(24)12-19)29-14-23(25)26/h3-12H,13-14H2,1-2H3,(H,25,26)/f/h25H
InChI_3D	1S/C23H21FO5/c1-15-6-7-18(27-2)11-20(15)17-5-3-4-16(10-17)13-28-19-8-9-22(21(24)12-19)29-14-23(25)26/h3-12H,13-14H2,1-2H3,(H,25,26)
AuxInfo	1/1/N:20,21,1,3,2,4,5,6,7,8,9,10,22,23,14,13,11,15,16,12,18,17,19,29,24,25,26,27,28/E:(25,26)/F:20,21,1,3,2,4,5,6,7,8,9,10,22,23,14,13,11,15,16,12,18,17,19,29,25,24,26,27,28/rA:50nCCCCCCCCCCCCCCCCCCCCCCCOOOOOFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;;;;s2d8;s9s11;d3s8;s4d12;s5d9;s6d10;s7;s10d17;;s14;;s13;s19;d19;s19;s15s21;s16s22;s17s23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s25;/rC:-.8675,.4975,0;;-.8675,1.5027,0;3.2449,-1.8848,0;4.1169,-1.3847,0;.8675,5.5104,0;1.7313,6.0142,0;.8675,1.5027,0;3.2538,.1204,0;1.7373,4.0091,0;.8675,.4975,0;2.3818,-.3797,0;0,2.0104,0;2.3818,-1.3797,0;4.1257,-.3796,0;.866,4.5104,0;2.6026,5.5129,0;2.61,4.5078,0;3.4576,8.0167,0;1.5143,-1.8772,0;5.8578,-.3846,0;0,3.0104,0;3.462,7.0167,0;4.3214,8.5205,0;2.5894,8.5128,0;4.9932,.1179,0;0,4.0104,0;3.4664,6.0167,0;3.4767,4.009,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;3.2427,-2.3848,0;4.5484,-1.6372,0;.4341,5.7598,0;1.7299,6.5142,0;1.3012,1.7514,0;3.2537,.6204,0;1.7365,3.5091,0;1.2656,-1.4435,0;1.763,-2.311,0;1.0806,-2.126,0;5.6065,-.8169,0;6.109,.0477,0;6.2901,-.6359,0;-.5,3.0104,0;.5,3.0104,0;3.962,7.0189,0;2.962,7.0145,0;2.5872,9.0128,0;
Duplicates	CHEMBL5190883
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190883.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190883.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190883.sdf