CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196235 (2539000)

Formula C₂₇H₂₇FO₆

MW 466.51

InChIKey ZUXZFCBTVFNOJR-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.67

logP 5.8359

PSA 74.22

MR 128.418

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.13348

PM7_Total_Energy_ev -5916.68185

PM7_Electronic_Energy_ev -45704.83062

PM7_Dipole_Debye 2.66142

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.677

PM7_LUMO_Energy_ev -0.497

PM7_COSMO_Area_square_ang 515.23

PM7_COSMO_Volue_cubic_ang 555.42

PM7_Electron_Affinity_ev 0.497

PM7_Ionization_Energy_ev 8.677

PM7_Energy_Gap_ev 8.18

PM7_Global_Hardness_ev 4.09

PM7_Global_Softness_ev 0.24449877750611246

PM7_Chemical_Potential_ev -4.587

PM7_Electronigativity_ev 4.587

PM7_Back_Donation_Energy_ev -1.0225

PM7_Electrophilicity_ev 2.5721966992665037

OPENEYE_Name 2-[4-[[3-ethoxy-5-[(~{E})-2-(4-ethoxyphenyl)vinyl]phenoxy]methyl]-2-fluoro-phenoxy]acetic acid

SMILES c1cc(ccc1C=Cc2cc(cc(c2)OCC)OCc3ccc(c(c3)F)OCC(=O)O)OCC

Canonical_SMILES CCOc1cc(OCc2ccc(c(c2)F)OCC(=O)O)cc(c1)/C=C/c1ccc(cc1)OCC

InChI 1/C27H27FO6/c1-3-31-22-10-7-19(8-11-22)5-6-20-13-23(32-4-2)16-24(14-20)33-17-21-9-12-26(25(28)15-21)34-18-27(29)30/h5-16H,3-4,17-18H2,1-2H3,(H,29,30)/f/h29H

InChI_3D 1S/C27H27FO6/c1-3-31-22-10-7-19(8-11-22)5-6-20-13-23(32-4-2)16-24(14-20)33-17-21-9-12-26(25(28)15-21)34-18-27(29)30/h5-16H,3-4,17-18H2,1-2H3,(H,29,30)/b6-5+

AuxInfo 1/1/N:22,23,26,27,19,20,1,2,3,4,5,6,8,7,9,10,24,25,11,12,13,14,17,16,18,15,21,34,28,29,32,33,30,31/E:(7,8)(10,11)(29,30)/F:22,23,26,27,19,20,1,2,3,4,5,6,8,7,9,10,24,25,11,12,13,14,17,16,18,15,21,34,29,28,32,33,30,31/E:(7,8)(10,11)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;s1d2;d7s8;s3d9;s4d5;s6;s7d10;d8s10;s9d15;s11;s12w19;;;;s13;s21;s22;s23;d21;s21;s16s24;s15s25;s14s26;s17s27;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s29;/rC:-.8675,.4975,0;.8675,.4975,0;1.7451,-7.0026,0;-.8675,1.5027,0;.8675,1.5027,0;1.7437,-8.0026,0;1.7314,-3.0013,0;-.0038,-3.0039,0;3.4802,-7.0001,0;.8659,-4.5052,0;;.866,-2.5,0;2.609,-6.4988,0;0,2.0104,0;2.6149,-8.5039,0;1.7357,-4.0013,0;-.0082,-4.009,0;3.4876,-8.0052,0;0,-1,0;.866,-1.5,0;.8799,-10.5013,0;-1.7321,4.0104,0;-2.607,-3.5128,0;2.6061,-5.4988,0;1.7466,-10.0026,0;-.866,3.5104,0;-1.7403,-4.0115,0;.8784,-11.5013,0;.0146,-10,0;2.6032,-4.4988,0;2.6134,-9.5039,0;0,3.0104,0;-.8735,-4.5103,0;4.3544,-8.504,0;-1.3001,.2469,0;1.3001,.2469,0;1.3117,-6.7532,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3107,-8.2526,0;2.164,-2.7506,0;-.4364,-2.7532,0;3.9121,-6.7482,0;.8681,-5.0052,0;-.433,-1.25,0;1.299,-1.25,0;-1.9821,3.5774,0;-2.1651,4.2604,0;-1.4821,4.4434,0;-2.3577,-3.0794,0;-2.8564,-3.9461,0;-3.0404,-3.2634,0;3.1061,-5.4973,0;2.1061,-5.5002,0;1.996,-10.436,0;1.4973,-9.5692,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9897,-4.4449,0;-1.4909,-3.5781,0;-.4188,-10.2494,0;

Duplicates CHEMBL5196235

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196235.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196235.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196235.sdf

Formula	C₂₇H₂₇FO₆
MW	466.51
InChIKey	ZUXZFCBTVFNOJR-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.67
logP	5.8359
PSA	74.22
MR	128.418
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.13348
PM7_Total_Energy_ev	-5916.68185
PM7_Electronic_Energy_ev	-45704.83062
PM7_Dipole_Debye	2.66142
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.677
PM7_LUMO_Energy_ev	-0.497
PM7_COSMO_Area_square_ang	515.23
PM7_COSMO_Volue_cubic_ang	555.42
PM7_Electron_Affinity_ev	0.497
PM7_Ionization_Energy_ev	8.677
PM7_Energy_Gap_ev	8.18
PM7_Global_Hardness_ev	4.09
PM7_Global_Softness_ev	0.24449877750611246
PM7_Chemical_Potential_ev	-4.587
PM7_Electronigativity_ev	4.587
PM7_Back_Donation_Energy_ev	-1.0225
PM7_Electrophilicity_ev	2.5721966992665037
OPENEYE_Name	2-[4-[[3-ethoxy-5-[(~{E})-2-(4-ethoxyphenyl)vinyl]phenoxy]methyl]-2-fluoro-phenoxy]acetic acid
SMILES	c1cc(ccc1C=Cc2cc(cc(c2)OCC)OCc3ccc(c(c3)F)OCC(=O)O)OCC
Canonical_SMILES	CCOc1cc(OCc2ccc(c(c2)F)OCC(=O)O)cc(c1)/C=C/c1ccc(cc1)OCC
InChI	1/C27H27FO6/c1-3-31-22-10-7-19(8-11-22)5-6-20-13-23(32-4-2)16-24(14-20)33-17-21-9-12-26(25(28)15-21)34-18-27(29)30/h5-16H,3-4,17-18H2,1-2H3,(H,29,30)/f/h29H
InChI_3D	1S/C27H27FO6/c1-3-31-22-10-7-19(8-11-22)5-6-20-13-23(32-4-2)16-24(14-20)33-17-21-9-12-26(25(28)15-21)34-18-27(29)30/h5-16H,3-4,17-18H2,1-2H3,(H,29,30)/b6-5+
AuxInfo	1/1/N:22,23,26,27,19,20,1,2,3,4,5,6,8,7,9,10,24,25,11,12,13,14,17,16,18,15,21,34,28,29,32,33,30,31/E:(7,8)(10,11)(29,30)/F:22,23,26,27,19,20,1,2,3,4,5,6,8,7,9,10,24,25,11,12,13,14,17,16,18,15,21,34,29,28,32,33,30,31/E:(7,8)(10,11)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;s1d2;d7s8;s3d9;s4d5;s6;s7d10;d8s10;s9d15;s11;s12w19;;;;s13;s21;s22;s23;d21;s21;s16s24;s15s25;s14s26;s17s27;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s29;/rC:-.8675,.4975,0;.8675,.4975,0;1.7451,-7.0026,0;-.8675,1.5027,0;.8675,1.5027,0;1.7437,-8.0026,0;1.7314,-3.0013,0;-.0038,-3.0039,0;3.4802,-7.0001,0;.8659,-4.5052,0;;.866,-2.5,0;2.609,-6.4988,0;0,2.0104,0;2.6149,-8.5039,0;1.7357,-4.0013,0;-.0082,-4.009,0;3.4876,-8.0052,0;0,-1,0;.866,-1.5,0;.8799,-10.5013,0;-1.7321,4.0104,0;-2.607,-3.5128,0;2.6061,-5.4988,0;1.7466,-10.0026,0;-.866,3.5104,0;-1.7403,-4.0115,0;.8784,-11.5013,0;.0146,-10,0;2.6032,-4.4988,0;2.6134,-9.5039,0;0,3.0104,0;-.8735,-4.5103,0;4.3544,-8.504,0;-1.3001,.2469,0;1.3001,.2469,0;1.3117,-6.7532,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3107,-8.2526,0;2.164,-2.7506,0;-.4364,-2.7532,0;3.9121,-6.7482,0;.8681,-5.0052,0;-.433,-1.25,0;1.299,-1.25,0;-1.9821,3.5774,0;-2.1651,4.2604,0;-1.4821,4.4434,0;-2.3577,-3.0794,0;-2.8564,-3.9461,0;-3.0404,-3.2634,0;3.1061,-5.4973,0;2.1061,-5.5002,0;1.996,-10.436,0;1.4973,-9.5692,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9897,-4.4449,0;-1.4909,-3.5781,0;-.4188,-10.2494,0;
Duplicates	CHEMBL5196235
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196235.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196235.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196235.sdf