CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197145 (2539998)

Formula C₂₆H₂₁FO₅

MW 432.45

InChIKey NKMNGIDEPKJFPC-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 56

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 1

XLogP3 0

XLogP 5.32

logP 5.6969

PSA 64.99

MR 119.884

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.2708

PM7_Total_Energy_ev -5417.47865

PM7_Electronic_Energy_ev -40472.00882

PM7_Dipole_Debye 4.62969

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.522

PM7_LUMO_Energy_ev -0.88

PM7_COSMO_Area_square_ang 455.77

PM7_COSMO_Volue_cubic_ang 500.92

PM7_Electron_Affinity_ev 0.88

PM7_Ionization_Energy_ev 8.522

PM7_Energy_Gap_ev 7.642

PM7_Global_Hardness_ev 3.821

PM7_Global_Softness_ev 0.26171159382360637

PM7_Chemical_Potential_ev -4.701

PM7_Electronigativity_ev 4.701

PM7_Back_Donation_Energy_ev -0.95525

PM7_Electrophilicity_ev 2.8918347291285005

OPENEYE_Name 2-[2-fluoro-4-[[3-(7-methoxy-2-naphthyl)phenoxy]methyl]phenoxy]acetic acid

SMILES c1cc(cc(c1)OCc2ccc(c(c2)F)OCC(=O)O)c3ccc4ccc(cc4c3)OC

Canonical_SMILES COc1ccc2c(c1)cc(cc2)c1cccc(c1)OCc1ccc(c(c1)F)OCC(=O)O

InChI 1/C26H21FO5/c1-30-22-9-8-18-6-7-20(12-21(18)14-22)19-3-2-4-23(13-19)31-15-17-5-10-25(24(27)11-17)32-16-26(28)29/h2-14H,15-16H2,1H3,(H,28,29)/f/h28H

InChI_3D 1S/C26H21FO5/c1-30-22-9-8-18-6-7-20(12-21(18)14-22)19-3-2-4-23(13-19)31-15-17-5-10-25(24(27)11-17)32-16-26(28)29/h2-14H,15-16H2,1H3,(H,28,29)

AuxInfo 1/1/N:24,1,4,7,6,2,5,3,8,9,13,10,12,11,25,26,18,14,17,16,15,19,20,22,21,23,32,27,28,29,30,31/E:(28,29)/F:24,1,4,7,6,2,5,3,8,9,13,10,12,11,25,26,18,14,17,16,15,19,20,22,21,23,32,28,27,29,30,31/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOFHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;;s1;d3;d6;;;;;s2s3;s10s11d14;s5d10;s4d12s16;s6d13;s8d11;d7s12;s9;s13d21;;;s18;s23;d23;s23;s19s24;s20s25;s21s26;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s24;s25;s25;s26;s26;s28;/rC:-2.6025,1.4957,0;.8679,-.4978,0;2.6038,-.4989,0;-1.7328,1.0019,0;;-4.3469,4.5022,0;-2.6068,2.5008,0;3.4748,.0022,0;-5.2172,4.9947,0;.8679,1.5135,0;2.6012,1.5124,0;-.8718,2.5084,0;-3.4881,6.01,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;-.8675,1.5032,0;-3.4823,5.0048,0;3.4735,1.0079,0;-1.7415,3.0123,0;-5.2231,5.9999,0;-4.3585,6.5126,0;-7.8167,5.4772,0;5.2056,1.0084,0;-2.6141,4.5085,0;-6.955,5.9848,0;-8.687,5.9696,0;-7.8079,4.4772,0;4.3394,1.5081,0;-1.7459,4.0123,0;-6.0934,6.4923,0;-4.3643,7.5126,0;-3.034,1.2432,0;.8677,-.9978,0;2.6037,-.9989,0;-1.7306,.5019,0;-.4327,-.2506,0;-4.344,4.0023,0;-3.0416,2.7477,0;3.9078,-.2479,0;-5.6484,4.7416,0;.8679,2.0135,0;2.5999,2.0124,0;-.4392,2.759,0;-3.0558,6.2612,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;-2.3659,4.9426,0;-2.8622,4.0744,0;-7.2088,6.4156,0;-6.7013,5.5539,0;-8.2387,4.2235,0;

Duplicates CHEMBL5197145

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197145.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197145.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197145.sdf

Formula	C₂₆H₂₁FO₅
MW	432.45
InChIKey	NKMNGIDEPKJFPC-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	56
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	1
XLogP3	0
XLogP	5.32
logP	5.6969
PSA	64.99
MR	119.884
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.2708
PM7_Total_Energy_ev	-5417.47865
PM7_Electronic_Energy_ev	-40472.00882
PM7_Dipole_Debye	4.62969
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.522
PM7_LUMO_Energy_ev	-0.88
PM7_COSMO_Area_square_ang	455.77
PM7_COSMO_Volue_cubic_ang	500.92
PM7_Electron_Affinity_ev	0.88
PM7_Ionization_Energy_ev	8.522
PM7_Energy_Gap_ev	7.642
PM7_Global_Hardness_ev	3.821
PM7_Global_Softness_ev	0.26171159382360637
PM7_Chemical_Potential_ev	-4.701
PM7_Electronigativity_ev	4.701
PM7_Back_Donation_Energy_ev	-0.95525
PM7_Electrophilicity_ev	2.8918347291285005
OPENEYE_Name	2-[2-fluoro-4-[[3-(7-methoxy-2-naphthyl)phenoxy]methyl]phenoxy]acetic acid
SMILES	c1cc(cc(c1)OCc2ccc(c(c2)F)OCC(=O)O)c3ccc4ccc(cc4c3)OC
Canonical_SMILES	COc1ccc2c(c1)cc(cc2)c1cccc(c1)OCc1ccc(c(c1)F)OCC(=O)O
InChI	1/C26H21FO5/c1-30-22-9-8-18-6-7-20(12-21(18)14-22)19-3-2-4-23(13-19)31-15-17-5-10-25(24(27)11-17)32-16-26(28)29/h2-14H,15-16H2,1H3,(H,28,29)/f/h28H
InChI_3D	1S/C26H21FO5/c1-30-22-9-8-18-6-7-20(12-21(18)14-22)19-3-2-4-23(13-19)31-15-17-5-10-25(24(27)11-17)32-16-26(28)29/h2-14H,15-16H2,1H3,(H,28,29)
AuxInfo	1/1/N:24,1,4,7,6,2,5,3,8,9,13,10,12,11,25,26,18,14,17,16,15,19,20,22,21,23,32,27,28,29,30,31/E:(28,29)/F:24,1,4,7,6,2,5,3,8,9,13,10,12,11,25,26,18,14,17,16,15,19,20,22,21,23,32,28,27,29,30,31/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOFHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;;s1;d3;d6;;;;;s2s3;s10s11d14;s5d10;s4d12s16;s6d13;s8d11;d7s12;s9;s13d21;;;s18;s23;d23;s23;s19s24;s20s25;s21s26;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s24;s25;s25;s26;s26;s28;/rC:-2.6025,1.4957,0;.8679,-.4978,0;2.6038,-.4989,0;-1.7328,1.0019,0;;-4.3469,4.5022,0;-2.6068,2.5008,0;3.4748,.0022,0;-5.2172,4.9947,0;.8679,1.5135,0;2.6012,1.5124,0;-.8718,2.5084,0;-3.4881,6.01,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;-.8675,1.5032,0;-3.4823,5.0048,0;3.4735,1.0079,0;-1.7415,3.0123,0;-5.2231,5.9999,0;-4.3585,6.5126,0;-7.8167,5.4772,0;5.2056,1.0084,0;-2.6141,4.5085,0;-6.955,5.9848,0;-8.687,5.9696,0;-7.8079,4.4772,0;4.3394,1.5081,0;-1.7459,4.0123,0;-6.0934,6.4923,0;-4.3643,7.5126,0;-3.034,1.2432,0;.8677,-.9978,0;2.6037,-.9989,0;-1.7306,.5019,0;-.4327,-.2506,0;-4.344,4.0023,0;-3.0416,2.7477,0;3.9078,-.2479,0;-5.6484,4.7416,0;.8679,2.0135,0;2.5999,2.0124,0;-.4392,2.759,0;-3.0558,6.2612,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;-2.3659,4.9426,0;-2.8622,4.0744,0;-7.2088,6.4156,0;-6.7013,5.5539,0;-8.2387,4.2235,0;
Duplicates	CHEMBL5197145
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197145.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197145.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197145.sdf