CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197077 (2539927)

Formula C₂₇H₂₇FO₆

MW 466.51

InChIKey GYQMBJUDQHKOFS-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 11

Unbranched_Chain 2

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 5.79

logP 5.8343

PSA 74.22

MR 128.456

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.57671

PM7_Total_Energy_ev -5916.70569

PM7_Electronic_Energy_ev -46949.07965

PM7_Dipole_Debye 2.73602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.716

PM7_LUMO_Energy_ev -0.643

PM7_COSMO_Area_square_ang 497.6

PM7_COSMO_Volue_cubic_ang 552.08

PM7_Electron_Affinity_ev 0.643

PM7_Ionization_Energy_ev 8.716

PM7_Energy_Gap_ev 8.073

PM7_Global_Hardness_ev 4.0365

PM7_Global_Softness_ev 0.24773937817416078

PM7_Chemical_Potential_ev -4.6795

PM7_Electronigativity_ev 4.6795

PM7_Back_Donation_Energy_ev -1.009125

PM7_Electrophilicity_ev 2.7124637990833644

OPENEYE_Name 2-[2-fluoro-4-[[3-methoxy-5-[(~{E})-2-(4-methoxyphenyl)vinyl]phenoxy]methyl]phenoxy]-2-methyl-propanoic acid

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

Canonical_SMILES COc1cc(OCc2ccc(c(c2)F)OC(C(=O)O)(C)C)cc(c1)/C=C/c1ccc(cc1)OC

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

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

AuxInfo 1/1/N:22,23,24,25,19,20,1,2,3,4,5,6,7,8,9,10,26,11,12,13,14,16,17,18,15,21,27,34,28,29,30,31,32,33/E:(1,2)(7,8)(10,11)(29,30)/F:22,23,24,25,19,20,1,2,3,4,5,6,7,8,9,10,26,11,12,13,14,16,17,18,15,21,27,34,29,28,30,31,32,33/E:(1,2)(7,8)(10,11)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;s1d2;d7s8;s3d9;s4d5;s6;s7d10;d8s10;s9d15;s11;s12w19;;;;;;s13;s21s22s23;d21;s21;s14s24;s16s25;s17s26;s15s27;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s29;/rC:-.8675,.4975,0;.8675,.4975,0;4.342,-2.5127,0;-.8675,1.5027,0;.8675,1.5027,0;5.2066,-2.0102,0;.0007,-3.0013,0;1.7358,-3.0039,0;5.2096,-4.0154,0;.8661,-4.5052,0;;.866,-2.5,0;4.3391,-3.5128,0;0,2.0104,0;6.0771,-2.5128,0;-.0037,-4.0013,0;1.7403,-4.009,0;6.0831,-3.5179,0;0,-1,0;.866,-1.5,0;7.5842,.3666,0;8.5871,-.6304,0;6.5871,-.6363,0;-.866,3.5104,0;-.874,-5.4988,0;3.4723,-4.0115,0;7.5871,-.6334,0;8.4487,.8692,0;6.7167,.8641,0;0,3.0104,0;-.8711,-4.4988,0;2.6056,-4.5103,0;7.5901,-1.6334,0;6.9491,-4.0179,0;-1.3001,.2469,0;1.3001,.2469,0;3.909,-2.2627,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.2059,-1.5102,0;-.432,-2.7506,0;2.1685,-2.7532,0;5.2081,-4.5154,0;.8639,-5.0052,0;-.433,-1.25,0;1.299,-1.25,0;8.5857,-.1304,0;8.5886,-1.1304,0;9.0871,-.6289,0;6.5886,-1.1363,0;6.5857,-.1363,0;6.0871,-.6378,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-.374,-5.5002,0;-1.374,-5.4973,0;-.8755,-5.9988,0;3.7217,-4.4449,0;3.223,-3.5781,0;6.7152,1.3641,0;

Duplicates CHEMBL5197077

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197077.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197077.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197077.sdf

Formula	C₂₇H₂₇FO₆
MW	466.51
InChIKey	GYQMBJUDQHKOFS-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	11
Unbranched_Chain	2
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	5.79
logP	5.8343
PSA	74.22
MR	128.456
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.57671
PM7_Total_Energy_ev	-5916.70569
PM7_Electronic_Energy_ev	-46949.07965
PM7_Dipole_Debye	2.73602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.716
PM7_LUMO_Energy_ev	-0.643
PM7_COSMO_Area_square_ang	497.6
PM7_COSMO_Volue_cubic_ang	552.08
PM7_Electron_Affinity_ev	0.643
PM7_Ionization_Energy_ev	8.716
PM7_Energy_Gap_ev	8.073
PM7_Global_Hardness_ev	4.0365
PM7_Global_Softness_ev	0.24773937817416078
PM7_Chemical_Potential_ev	-4.6795
PM7_Electronigativity_ev	4.6795
PM7_Back_Donation_Energy_ev	-1.009125
PM7_Electrophilicity_ev	2.7124637990833644
OPENEYE_Name	2-[2-fluoro-4-[[3-methoxy-5-[(~{E})-2-(4-methoxyphenyl)vinyl]phenoxy]methyl]phenoxy]-2-methyl-propanoic acid
SMILES	c1cc(ccc1C=Cc2cc(cc(c2)OCc3ccc(c(c3)F)OC(C(=O)O)(C)C)OC)OC
Canonical_SMILES	COc1cc(OCc2ccc(c(c2)F)OC(C(=O)O)(C)C)cc(c1)/C=C/c1ccc(cc1)OC
InChI	1/C27H27FO6/c1-27(2,26(29)30)34-25-12-9-20(15-24(25)28)17-33-23-14-19(13-22(16-23)32-4)6-5-18-7-10-21(31-3)11-8-18/h5-16H,17H2,1-4H3,(H,29,30)/f/h29H
InChI_3D	1S/C27H27FO6/c1-27(2,26(29)30)34-25-12-9-20(15-24(25)28)17-33-23-14-19(13-22(16-23)32-4)6-5-18-7-10-21(31-3)11-8-18/h5-16H,17H2,1-4H3,(H,29,30)/b6-5+
AuxInfo	1/1/N:22,23,24,25,19,20,1,2,3,4,5,6,7,8,9,10,26,11,12,13,14,16,17,18,15,21,27,34,28,29,30,31,32,33/E:(1,2)(7,8)(10,11)(29,30)/F:22,23,24,25,19,20,1,2,3,4,5,6,7,8,9,10,26,11,12,13,14,16,17,18,15,21,27,34,29,28,30,31,32,33/E:(1,2)(7,8)(10,11)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;s1d2;d7s8;s3d9;s4d5;s6;s7d10;d8s10;s9d15;s11;s12w19;;;;;;s13;s21s22s23;d21;s21;s14s24;s16s25;s17s26;s15s27;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s29;/rC:-.8675,.4975,0;.8675,.4975,0;4.342,-2.5127,0;-.8675,1.5027,0;.8675,1.5027,0;5.2066,-2.0102,0;.0007,-3.0013,0;1.7358,-3.0039,0;5.2096,-4.0154,0;.8661,-4.5052,0;;.866,-2.5,0;4.3391,-3.5128,0;0,2.0104,0;6.0771,-2.5128,0;-.0037,-4.0013,0;1.7403,-4.009,0;6.0831,-3.5179,0;0,-1,0;.866,-1.5,0;7.5842,.3666,0;8.5871,-.6304,0;6.5871,-.6363,0;-.866,3.5104,0;-.874,-5.4988,0;3.4723,-4.0115,0;7.5871,-.6334,0;8.4487,.8692,0;6.7167,.8641,0;0,3.0104,0;-.8711,-4.4988,0;2.6056,-4.5103,0;7.5901,-1.6334,0;6.9491,-4.0179,0;-1.3001,.2469,0;1.3001,.2469,0;3.909,-2.2627,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.2059,-1.5102,0;-.432,-2.7506,0;2.1685,-2.7532,0;5.2081,-4.5154,0;.8639,-5.0052,0;-.433,-1.25,0;1.299,-1.25,0;8.5857,-.1304,0;8.5886,-1.1304,0;9.0871,-.6289,0;6.5886,-1.1363,0;6.5857,-.1363,0;6.0871,-.6378,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-.374,-5.5002,0;-1.374,-5.4973,0;-.8755,-5.9988,0;3.7217,-4.4449,0;3.223,-3.5781,0;6.7152,1.3641,0;
Duplicates	CHEMBL5197077
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197077.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197077.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197077.sdf