CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186963 (2528845)

Formula C₂₆H₂₇FO₅

MW 438.5

InChIKey UDNNHVSKYNMZBE-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 61

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 5.72

logP 5.8783

PSA 64.99

MR 121.765

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.80982

PM7_Total_Energy_ev -5499.3809

PM7_Electronic_Energy_ev -43032.84591

PM7_Dipole_Debye 3.07333

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.767

PM7_LUMO_Energy_ev -0.44

PM7_COSMO_Area_square_ang 481.41

PM7_COSMO_Volue_cubic_ang 533.89

PM7_Electron_Affinity_ev 0.44

PM7_Ionization_Energy_ev 8.767

PM7_Energy_Gap_ev 8.327

PM7_Global_Hardness_ev 4.1635

PM7_Global_Softness_ev 0.24018253872943437

PM7_Chemical_Potential_ev -4.6035

PM7_Electronigativity_ev 4.6035

PM7_Back_Donation_Energy_ev -1.040875

PM7_Electrophilicity_ev 2.5449996697490094

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

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

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

InChI 1/C26H27FO5/c1-17(2)14-30-21-8-7-18(3)23(12-21)20-6-4-5-19(11-20)15-31-22-9-10-25(24(27)13-22)32-16-26(28)29/h4-13,17H,14-16H2,1-3H3,(H,28,29)/f/h28H

InChI_3D 1S/C26H27FO5/c1-17(2)14-30-21-8-7-18(3)23(12-21)20-6-4-5-19(11-20)15-31-22-9-10-25(24(27)13-22)32-16-26(28)29/h4-13,17H,14-16H2,1-3H3,(H,28,29)

AuxInfo 1/1/N:21,22,20,1,3,2,4,5,6,7,8,9,10,25,23,24,26,14,13,11,15,16,12,18,17,19,32,27,28,31,29,30/E:(1,2)(28,29)/F:21,22,20,1,3,2,4,5,6,7,8,9,10,25,23,24,26,14,13,11,15,16,12,18,17,19,32,28,27,31,29,30/E:(1,2)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;;;;s2d8;s9s11;d3s8;s4d12;s5d9;s6d10;s7;s10d17;;s14;;;s13;s19;;s21s22s25;d19;s19;s16s23;s17s24;s15s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;/rC:-.8675,.4975,0;;-.8675,1.5027,0;3.4678,-.0038,0;3.4678,-1.009,0;.8675,5.5104,0;1.7313,6.0142,0;.8675,1.5027,0;1.7328,-1.009,0;1.7373,4.0091,0;.8675,.4975,0;1.7328,-.0038,0;0,2.0104,0;2.6003,.4937,0;2.6003,-1.5167,0;.866,4.5104,0;2.6026,5.5129,0;2.61,4.5078,0;3.4576,8.0167,0;2.6003,2.2437,0;4.8324,-2.6506,0;5.1984,-4.0167,0;0,3.0104,0;3.462,7.0167,0;3.4663,-3.0167,0;4.3324,-3.5167,0;4.3214,8.5205,0;2.5894,8.5128,0;0,4.0104,0;3.4664,6.0167,0;2.6003,-2.5167,0;3.4767,4.009,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;3.9004,.2469,0;3.9015,-1.2577,0;.4341,5.7598,0;1.7299,6.5142,0;1.3012,1.7514,0;1.2991,-1.2577,0;1.7365,3.5091,0;2.1003,2.2437,0;3.1003,2.2437,0;2.6003,2.7437,0;4.3993,-2.4006,0;5.2654,-2.9006,0;5.0824,-2.2176,0;4.9484,-4.4497,0;5.6314,-4.2667,0;5.4484,-3.5836,0;-.5,3.0104,0;.5,3.0104,0;3.962,7.0189,0;2.962,7.0145,0;3.2163,-3.4497,0;3.7163,-2.5836,0;4.0824,-3.9497,0;2.5872,9.0128,0;

Duplicates CHEMBL5186963

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186963.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186963.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186963.sdf

Formula	C₂₆H₂₇FO₅
MW	438.5
InChIKey	UDNNHVSKYNMZBE-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	61
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	5.72
logP	5.8783
PSA	64.99
MR	121.765
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.80982
PM7_Total_Energy_ev	-5499.3809
PM7_Electronic_Energy_ev	-43032.84591
PM7_Dipole_Debye	3.07333
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.767
PM7_LUMO_Energy_ev	-0.44
PM7_COSMO_Area_square_ang	481.41
PM7_COSMO_Volue_cubic_ang	533.89
PM7_Electron_Affinity_ev	0.44
PM7_Ionization_Energy_ev	8.767
PM7_Energy_Gap_ev	8.327
PM7_Global_Hardness_ev	4.1635
PM7_Global_Softness_ev	0.24018253872943437
PM7_Chemical_Potential_ev	-4.6035
PM7_Electronigativity_ev	4.6035
PM7_Back_Donation_Energy_ev	-1.040875
PM7_Electrophilicity_ev	2.5449996697490094
OPENEYE_Name	2-[2-fluoro-4-[[3-(5-isobutoxy-2-methyl-phenyl)phenyl]methoxy]phenoxy]acetic acid
SMILES	c1cc(cc(c1)COc2ccc(c(c2)F)OCC(=O)O)c3cc(ccc3C)OCC(C)C
Canonical_SMILES	CC(COc1ccc(c(c1)c1cccc(c1)COc1ccc(c(c1)F)OCC(=O)O)C)C
InChI	1/C26H27FO5/c1-17(2)14-30-21-8-7-18(3)23(12-21)20-6-4-5-19(11-20)15-31-22-9-10-25(24(27)13-22)32-16-26(28)29/h4-13,17H,14-16H2,1-3H3,(H,28,29)/f/h28H
InChI_3D	1S/C26H27FO5/c1-17(2)14-30-21-8-7-18(3)23(12-21)20-6-4-5-19(11-20)15-31-22-9-10-25(24(27)13-22)32-16-26(28)29/h4-13,17H,14-16H2,1-3H3,(H,28,29)
AuxInfo	1/1/N:21,22,20,1,3,2,4,5,6,7,8,9,10,25,23,24,26,14,13,11,15,16,12,18,17,19,32,27,28,31,29,30/E:(1,2)(28,29)/F:21,22,20,1,3,2,4,5,6,7,8,9,10,25,23,24,26,14,13,11,15,16,12,18,17,19,32,28,27,31,29,30/E:(1,2)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;;;;s2d8;s9s11;d3s8;s4d12;s5d9;s6d10;s7;s10d17;;s14;;;s13;s19;;s21s22s25;d19;s19;s16s23;s17s24;s15s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;/rC:-.8675,.4975,0;;-.8675,1.5027,0;3.4678,-.0038,0;3.4678,-1.009,0;.8675,5.5104,0;1.7313,6.0142,0;.8675,1.5027,0;1.7328,-1.009,0;1.7373,4.0091,0;.8675,.4975,0;1.7328,-.0038,0;0,2.0104,0;2.6003,.4937,0;2.6003,-1.5167,0;.866,4.5104,0;2.6026,5.5129,0;2.61,4.5078,0;3.4576,8.0167,0;2.6003,2.2437,0;4.8324,-2.6506,0;5.1984,-4.0167,0;0,3.0104,0;3.462,7.0167,0;3.4663,-3.0167,0;4.3324,-3.5167,0;4.3214,8.5205,0;2.5894,8.5128,0;0,4.0104,0;3.4664,6.0167,0;2.6003,-2.5167,0;3.4767,4.009,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;3.9004,.2469,0;3.9015,-1.2577,0;.4341,5.7598,0;1.7299,6.5142,0;1.3012,1.7514,0;1.2991,-1.2577,0;1.7365,3.5091,0;2.1003,2.2437,0;3.1003,2.2437,0;2.6003,2.7437,0;4.3993,-2.4006,0;5.2654,-2.9006,0;5.0824,-2.2176,0;4.9484,-4.4497,0;5.6314,-4.2667,0;5.4484,-3.5836,0;-.5,3.0104,0;.5,3.0104,0;3.962,7.0189,0;2.962,7.0145,0;3.2163,-3.4497,0;3.7163,-2.5836,0;4.0824,-3.9497,0;2.5872,9.0128,0;
Duplicates	CHEMBL5186963
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186963.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186963.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186963.sdf