CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187322 (2529224)

Formula C₂₆H₂₅FO₅

MW 436.48

InChIKey WSFJLXCICKRBGA-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 11

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 5.34

logP 5.6323

PSA 64.99

MR 119.651

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.05623

PM7_Total_Energy_ev -5471.15354

PM7_Electronic_Energy_ev -42065.26593

PM7_Dipole_Debye 4.4791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.808

PM7_LUMO_Energy_ev -0.424

PM7_COSMO_Area_square_ang 475.06

PM7_COSMO_Volue_cubic_ang 524.97

PM7_Electron_Affinity_ev 0.424

PM7_Ionization_Energy_ev 8.808

PM7_Energy_Gap_ev 8.384

PM7_Global_Hardness_ev 4.192

PM7_Global_Softness_ev 0.2385496183206107

PM7_Chemical_Potential_ev -4.616

PM7_Electronigativity_ev 4.616

PM7_Back_Donation_Energy_ev -1.048

PM7_Electrophilicity_ev 2.541442748091603

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

SMILES c1cc(cc(c1)COc2ccc(c(c2)F)OCC(=O)O)c3cc(ccc3C)OCC4CC4

Canonical_SMILES OC(=O)COc1ccc(cc1F)OCc1cccc(c1)c1cc(OCC2CC2)ccc1C

InChI 1/C26H25FO5/c1-17-5-8-21(30-14-18-6-7-18)12-23(17)20-4-2-3-19(11-20)15-31-22-9-10-25(24(27)13-22)32-16-26(28)29/h2-5,8-13,18H,6-7,14-16H2,1H3,(H,28,29)/f/h28H

InChI_3D 1S/C26H25FO5/c1-17-5-8-21(30-14-18-6-7-18)12-23(17)20-4-2-3-19(11-20)15-31-22-9-10-25(24(27)13-22)32-16-26(28)29/h2-5,8-13,18H,6-7,14-16H2,1H3,(H,28,29)

AuxInfo 1/1/N:23,1,3,2,4,20,21,5,6,7,8,9,10,26,24,25,14,22,13,11,15,16,12,18,17,19,32,27,28,31,29,30/E:(6,7)(28,29)/F:23,1,3,2,4,20,21,5,6,7,8,9,10,26,24,25,14,22,13,11,15,16,12,18,17,19,32,28,27,31,29,30/E:(6,7)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;;;;s2d8;s9s11;d3s8;s4d12;s5d9;s6d10;s7;s10d17;;;s20;s20s21;s14;s13;s19;s22;d19;s19;s16s24;s17s25;s15s26;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s28;/rC:-.8675,.4975,0;;-.8675,1.5027,0;4.1168,-.3797,0;4.1168,-1.3849,0;.8675,5.5104,0;1.7313,6.0142,0;.8675,1.5027,0;2.3818,-1.3849,0;1.7373,4.0091,0;.8675,.4975,0;2.3818,-.3797,0;0,2.0104,0;3.2493,.1178,0;3.2493,-1.8926,0;.866,4.5104,0;2.6026,5.5129,0;2.61,4.5078,0;3.4576,8.0167,0;5.2889,-5.2093,0;6.2737,-5.036,0;5.6308,-4.2676,0;3.2493,1.1178,0;0,3.0104,0;3.462,7.0167,0;4.1153,-3.3926,0;4.3214,8.5205,0;2.5894,8.5128,0;0,4.0104,0;3.4664,6.0167,0;3.2493,-2.8926,0;3.4767,4.009,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;4.5494,-.1291,0;4.5505,-1.6336,0;.4341,5.7598,0;1.7299,6.5142,0;1.3012,1.7514,0;1.948,-1.6336,0;1.7365,3.5091,0;5.2889,-5.7093,0;4.7964,-5.1227,0;6.707,-4.7865,0;6.4444,-5.506,0;5.9525,-3.8848,0;2.7493,1.1178,0;3.7493,1.1178,0;3.2493,1.6178,0;-.5,3.0104,0;.5,3.0104,0;3.962,7.0189,0;2.962,7.0145,0;3.8653,-3.8256,0;4.3653,-2.9596,0;2.5872,9.0128,0;

Duplicates CHEMBL5187322

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187322.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187322.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187322.sdf

Formula	C₂₆H₂₅FO₅
MW	436.48
InChIKey	WSFJLXCICKRBGA-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	11
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	5.34
logP	5.6323
PSA	64.99
MR	119.651
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.05623
PM7_Total_Energy_ev	-5471.15354
PM7_Electronic_Energy_ev	-42065.26593
PM7_Dipole_Debye	4.4791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.808
PM7_LUMO_Energy_ev	-0.424
PM7_COSMO_Area_square_ang	475.06
PM7_COSMO_Volue_cubic_ang	524.97
PM7_Electron_Affinity_ev	0.424
PM7_Ionization_Energy_ev	8.808
PM7_Energy_Gap_ev	8.384
PM7_Global_Hardness_ev	4.192
PM7_Global_Softness_ev	0.2385496183206107
PM7_Chemical_Potential_ev	-4.616
PM7_Electronigativity_ev	4.616
PM7_Back_Donation_Energy_ev	-1.048
PM7_Electrophilicity_ev	2.541442748091603
OPENEYE_Name	2-[4-[[3-[5-(cyclopropylmethoxy)-2-methyl-phenyl]phenyl]methoxy]-2-fluoro-phenoxy]acetic acid
SMILES	c1cc(cc(c1)COc2ccc(c(c2)F)OCC(=O)O)c3cc(ccc3C)OCC4CC4
Canonical_SMILES	OC(=O)COc1ccc(cc1F)OCc1cccc(c1)c1cc(OCC2CC2)ccc1C
InChI	1/C26H25FO5/c1-17-5-8-21(30-14-18-6-7-18)12-23(17)20-4-2-3-19(11-20)15-31-22-9-10-25(24(27)13-22)32-16-26(28)29/h2-5,8-13,18H,6-7,14-16H2,1H3,(H,28,29)/f/h28H
InChI_3D	1S/C26H25FO5/c1-17-5-8-21(30-14-18-6-7-18)12-23(17)20-4-2-3-19(11-20)15-31-22-9-10-25(24(27)13-22)32-16-26(28)29/h2-5,8-13,18H,6-7,14-16H2,1H3,(H,28,29)
AuxInfo	1/1/N:23,1,3,2,4,20,21,5,6,7,8,9,10,26,24,25,14,22,13,11,15,16,12,18,17,19,32,27,28,31,29,30/E:(6,7)(28,29)/F:23,1,3,2,4,20,21,5,6,7,8,9,10,26,24,25,14,22,13,11,15,16,12,18,17,19,32,28,27,31,29,30/E:(6,7)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;;;;s2d8;s9s11;d3s8;s4d12;s5d9;s6d10;s7;s10d17;;;s20;s20s21;s14;s13;s19;s22;d19;s19;s16s24;s17s25;s15s26;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s28;/rC:-.8675,.4975,0;;-.8675,1.5027,0;4.1168,-.3797,0;4.1168,-1.3849,0;.8675,5.5104,0;1.7313,6.0142,0;.8675,1.5027,0;2.3818,-1.3849,0;1.7373,4.0091,0;.8675,.4975,0;2.3818,-.3797,0;0,2.0104,0;3.2493,.1178,0;3.2493,-1.8926,0;.866,4.5104,0;2.6026,5.5129,0;2.61,4.5078,0;3.4576,8.0167,0;5.2889,-5.2093,0;6.2737,-5.036,0;5.6308,-4.2676,0;3.2493,1.1178,0;0,3.0104,0;3.462,7.0167,0;4.1153,-3.3926,0;4.3214,8.5205,0;2.5894,8.5128,0;0,4.0104,0;3.4664,6.0167,0;3.2493,-2.8926,0;3.4767,4.009,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;4.5494,-.1291,0;4.5505,-1.6336,0;.4341,5.7598,0;1.7299,6.5142,0;1.3012,1.7514,0;1.948,-1.6336,0;1.7365,3.5091,0;5.2889,-5.7093,0;4.7964,-5.1227,0;6.707,-4.7865,0;6.4444,-5.506,0;5.9525,-3.8848,0;2.7493,1.1178,0;3.7493,1.1178,0;3.2493,1.6178,0;-.5,3.0104,0;.5,3.0104,0;3.962,7.0189,0;2.962,7.0145,0;3.8653,-3.8256,0;4.3653,-2.9596,0;2.5872,9.0128,0;
Duplicates	CHEMBL5187322
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187322.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187322.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187322.sdf