CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194153 (2536729)

Formula C₃₀H₃₃FO₅

MW 492.59

InChIKey SXZMJYRHZCINAL-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 12

Unbranched_Chain 3

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 7.32

logP 7.1927

PSA 64.99

MR 138.879

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.05793

PM7_Total_Energy_ev -6072.08841

PM7_Electronic_Energy_ev -51106.50557

PM7_Dipole_Debye 2.85635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.772

PM7_LUMO_Energy_ev -0.444

PM7_COSMO_Area_square_ang 536.71

PM7_COSMO_Volue_cubic_ang 599.83

PM7_Electron_Affinity_ev 0.444

PM7_Ionization_Energy_ev 8.772

PM7_Energy_Gap_ev 8.328

PM7_Global_Hardness_ev 4.164

PM7_Global_Softness_ev 0.24015369836695485

PM7_Chemical_Potential_ev -4.608

PM7_Electronigativity_ev 4.608

PM7_Back_Donation_Energy_ev -1.041

PM7_Electrophilicity_ev 2.549671469740634

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

SMILES c1cc(cc(c1)COc2ccc(c(c2)F)OCC(=O)O)c3cc(ccc3C)OCCC4CCCCC4

Canonical_SMILES OC(=O)COc1ccc(cc1F)OCc1cccc(c1)c1cc(OCCC2CCCCC2)ccc1C

InChI 1/C30H33FO5/c1-21-10-11-25(34-15-14-22-6-3-2-4-7-22)17-27(21)24-9-5-8-23(16-24)19-35-26-12-13-29(28(31)18-26)36-20-30(32)33/h5,8-13,16-18,22H,2-4,6-7,14-15,19-20H2,1H3,(H,32,33)/f/h32H

InChI_3D 1S/C30H33FO5/c1-21-10-11-25(34-15-14-22-6-3-2-4-7-22)17-27(21)24-9-5-8-23(16-24)19-35-26-12-13-29(28(31)18-26)36-20-30(32)33/h5,8-13,16-18,22H,2-4,6-7,14-15,19-20H2,1H3,(H,32,33)

AuxInfo 1/1/N:26,20,21,22,1,23,24,3,2,4,5,6,7,29,30,8,9,10,27,28,14,25,13,11,15,16,12,18,17,19,36,31,32,35,33,34/E:(3,4)(6,7)(32,33)/F:26,20,21,22,1,23,24,3,2,4,5,6,7,29,30,8,9,10,27,28,14,25,13,11,15,16,12,18,17,19,36,32,31,35,33,34/E:(3,4)(6,7)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;;;;s2d8;s9s11;d3s8;s4d12;s5d9;s6d10;s7;s10d17;;;s20;s20;s21;s22;s23s24;s14;s13;s19;s25;s29;d19;s19;s16s27;s17s28;s15s30;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s32;/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;7.1808,-6.6581,0;6.1958,-6.4854,0;7.8273,-5.8952,0;5.8538,-5.5401,0;7.4853,-4.9499,0;6.4969,-4.7676,0;3.2493,1.1178,0;0,3.0104,0;3.462,7.0167,0;4.9813,-3.8926,0;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;7.613,-6.9094,0;7.0093,-7.1278,0;6.1957,-6.9854,0;5.7033,-6.5717,0;8.261,-5.6464,0;8.1472,-6.2794,0;5.4208,-5.7901,0;5.5317,-5.1577,0;7.4883,-4.4499,0;7.9781,-4.865,0;6.6697,-4.2984,0;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;4.7313,-4.3256,0;5.2313,-3.4596,0;3.8653,-3.8256,0;4.3653,-2.9596,0;2.5872,9.0128,0;

Duplicates CHEMBL5194153

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194153.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194153.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194153.sdf

Formula	C₃₀H₃₃FO₅
MW	492.59
InChIKey	SXZMJYRHZCINAL-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	12
Unbranched_Chain	3
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	7.32
logP	7.1927
PSA	64.99
MR	138.879
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.05793
PM7_Total_Energy_ev	-6072.08841
PM7_Electronic_Energy_ev	-51106.50557
PM7_Dipole_Debye	2.85635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.772
PM7_LUMO_Energy_ev	-0.444
PM7_COSMO_Area_square_ang	536.71
PM7_COSMO_Volue_cubic_ang	599.83
PM7_Electron_Affinity_ev	0.444
PM7_Ionization_Energy_ev	8.772
PM7_Energy_Gap_ev	8.328
PM7_Global_Hardness_ev	4.164
PM7_Global_Softness_ev	0.24015369836695485
PM7_Chemical_Potential_ev	-4.608
PM7_Electronigativity_ev	4.608
PM7_Back_Donation_Energy_ev	-1.041
PM7_Electrophilicity_ev	2.549671469740634
OPENEYE_Name	2-[4-[[3-[5-(2-cyclohexylethoxy)-2-methyl-phenyl]phenyl]methoxy]-2-fluoro-phenoxy]acetic acid
SMILES	c1cc(cc(c1)COc2ccc(c(c2)F)OCC(=O)O)c3cc(ccc3C)OCCC4CCCCC4
Canonical_SMILES	OC(=O)COc1ccc(cc1F)OCc1cccc(c1)c1cc(OCCC2CCCCC2)ccc1C
InChI	1/C30H33FO5/c1-21-10-11-25(34-15-14-22-6-3-2-4-7-22)17-27(21)24-9-5-8-23(16-24)19-35-26-12-13-29(28(31)18-26)36-20-30(32)33/h5,8-13,16-18,22H,2-4,6-7,14-15,19-20H2,1H3,(H,32,33)/f/h32H
InChI_3D	1S/C30H33FO5/c1-21-10-11-25(34-15-14-22-6-3-2-4-7-22)17-27(21)24-9-5-8-23(16-24)19-35-26-12-13-29(28(31)18-26)36-20-30(32)33/h5,8-13,16-18,22H,2-4,6-7,14-15,19-20H2,1H3,(H,32,33)
AuxInfo	1/1/N:26,20,21,22,1,23,24,3,2,4,5,6,7,29,30,8,9,10,27,28,14,25,13,11,15,16,12,18,17,19,36,31,32,35,33,34/E:(3,4)(6,7)(32,33)/F:26,20,21,22,1,23,24,3,2,4,5,6,7,29,30,8,9,10,27,28,14,25,13,11,15,16,12,18,17,19,36,32,31,35,33,34/E:(3,4)(6,7)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;;;;s2d8;s9s11;d3s8;s4d12;s5d9;s6d10;s7;s10d17;;;s20;s20;s21;s22;s23s24;s14;s13;s19;s25;s29;d19;s19;s16s27;s17s28;s15s30;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s32;/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;7.1808,-6.6581,0;6.1958,-6.4854,0;7.8273,-5.8952,0;5.8538,-5.5401,0;7.4853,-4.9499,0;6.4969,-4.7676,0;3.2493,1.1178,0;0,3.0104,0;3.462,7.0167,0;4.9813,-3.8926,0;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;7.613,-6.9094,0;7.0093,-7.1278,0;6.1957,-6.9854,0;5.7033,-6.5717,0;8.261,-5.6464,0;8.1472,-6.2794,0;5.4208,-5.7901,0;5.5317,-5.1577,0;7.4883,-4.4499,0;7.9781,-4.865,0;6.6697,-4.2984,0;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;4.7313,-4.3256,0;5.2313,-3.4596,0;3.8653,-3.8256,0;4.3653,-2.9596,0;2.5872,9.0128,0;
Duplicates	CHEMBL5194153
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194153.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194153.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194153.sdf