CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107554 (8064)

Formula C₂₇H₃₇F₃O₃

MW 466.59

InChIKey BQLBHCZTEOUMEY-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 33

Number_Rings 1

Number_Bonds 70

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 8.29

logP 7.9933

PSA 46.53

MR 130.65

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -287.53555

PM7_Total_Energy_ev -6099.66254

PM7_Electronic_Energy_ev -55210.42495

PM7_Dipole_Debye 7.15058

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.085

PM7_LUMO_Energy_ev -1.136

PM7_COSMO_Area_square_ang 492.8

PM7_COSMO_Volue_cubic_ang 601.4

PM7_Electron_Affinity_ev 1.136

PM7_Ionization_Energy_ev 9.085

PM7_Energy_Gap_ev 7.949

PM7_Global_Hardness_ev 3.9745

PM7_Global_Softness_ev 0.2516039753428104

PM7_Chemical_Potential_ev -5.1105

PM7_Electronigativity_ev 5.1105

PM7_Back_Donation_Energy_ev -0.993625

PM7_Electrophilicity_ev 3.2855969618819976

OPENEYE_Name (2~{Z},4~{E},6~{Z})-7-(2-butoxy-3,5-di~{tert}-butyl-phenyl)-3-(trifluoromethyl)octa-2,4,6-trienoic acid

SMILES c1c(c(c(cc1C(C)(C)C)C(C)(C)C)OCCCC)C(=CC=CC(=CC(=O)O)C(F)(F)F)C

Canonical_SMILES CCCCOc1c(cc(cc1C(C)(C)C)C(C)(C)C)/C(=CC=CC(=CC(=O)O)C(F)(F)F)/C

InChI 1/C27H37F3O3/c1-9-10-14-33-24-21(15-20(25(3,4)5)16-22(24)26(6,7)8)18(2)12-11-13-19(17-23(31)32)27(28,29)30/h11-13,15-17H,9-10,14H2,1-8H3,(H,31,32)/f/h31H

InChI_3D 1S/C27H37F3O3/c1-9-10-14-33-24-21(15-20(25(3,4)5)16-22(24)26(6,7)8)18(2)12-11-13-19(17-23(31)32)27(28,29)30/h11-13,15-17H,9-10,14H2,1-8H3,(H,31,32)/b13-11+,18-12-,19-17-

AuxInfo 1/1/N:15,14,16,17,18,19,20,21,22,23,7,9,8,24,1,2,10,11,12,4,3,5,13,6,25,26,27,31,32,33,28,29,30/E:(3,4,5)(6,7,8)(28,29,30)(31,32)/F:15,14,16,17,18,19,20,21,22,23,7,9,8,24,1,2,10,11,12,4,3,5,13,6,25,26,27,31,32,33,29,28,30/E:(3,4,5)(6,7,8)(28,29,30)/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;s3d5;;w7;s7;;s3w9;s8w10;s10;s11;;;;;;;;s15;s22;s23;s4s16s17s18;s5s19s20s21;s12;d13;s13;s6s24;s27;s27;s27;s1;s2;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s29;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;0,2.0104,0;-4.1177,2.3681,0;-4.9822,1.8656,0;-3.2502,1.8707,0;-6.7143,1.8605,0;-2.3856,2.3732,0;-5.8497,2.363,0;-6.7113,.8605,0;-2.3886,3.3732,0;3.4641,5.7604,0;1,-1,0;0,-2,0;-1,-1,0;1.2376,2.8676,0;2.6025,2.4976,0;2.2324,1.1326,0;2.5981,5.2604,0;1.7321,4.7604,0;.866,4.2604,0;0,-1,0;1.735,2.0001,0;-5.8527,3.363,0;-5.8438,.363,0;-7.5758,.3579,0;0,3.7604,0;-6.8527,3.3601,0;-4.8527,3.366,0;-5.8556,4.363,0;-1.3001,.2469,0;1.3001,.2469,0;-4.1191,2.8681,0;-4.9807,1.3656,0;-3.2487,1.3707,0;-7.148,2.1092,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;3.7141,5.3274,0;3.2141,6.1934,0;3.8971,6.0104,0;1,-.5,0;1,-1.5,0;1.5,-1,0;.5,-2,0;0,-2.5,0;-.5,-2,0;-1,-1.5,0;-1,-.5,0;-1.5,-1,0;.8038,2.6189,0;1.6713,3.1164,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;1.7987,.8839,0;2.4812,.6989,0;2.6662,1.3814,0;2.3481,5.6934,0;2.8481,4.8274,0;1.4821,5.1934,0;1.9821,4.3274,0;.616,4.6934,0;1.116,3.8274,0;-7.5744,-.1421,0;

Duplicates CHEMBL107554

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107554.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107554.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107554.sdf

Formula	C₂₇H₃₇F₃O₃
MW	466.59
InChIKey	BQLBHCZTEOUMEY-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	33
Number_Rings	1
Number_Bonds	70
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	8.29
logP	7.9933
PSA	46.53
MR	130.65
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-287.53555
PM7_Total_Energy_ev	-6099.66254
PM7_Electronic_Energy_ev	-55210.42495
PM7_Dipole_Debye	7.15058
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.085
PM7_LUMO_Energy_ev	-1.136
PM7_COSMO_Area_square_ang	492.8
PM7_COSMO_Volue_cubic_ang	601.4
PM7_Electron_Affinity_ev	1.136
PM7_Ionization_Energy_ev	9.085
PM7_Energy_Gap_ev	7.949
PM7_Global_Hardness_ev	3.9745
PM7_Global_Softness_ev	0.2516039753428104
PM7_Chemical_Potential_ev	-5.1105
PM7_Electronigativity_ev	5.1105
PM7_Back_Donation_Energy_ev	-0.993625
PM7_Electrophilicity_ev	3.2855969618819976
OPENEYE_Name	(2~{Z},4~{E},6~{Z})-7-(2-butoxy-3,5-di~{tert}-butyl-phenyl)-3-(trifluoromethyl)octa-2,4,6-trienoic acid
SMILES	c1c(c(c(cc1C(C)(C)C)C(C)(C)C)OCCCC)C(=CC=CC(=CC(=O)O)C(F)(F)F)C
Canonical_SMILES	CCCCOc1c(cc(cc1C(C)(C)C)C(C)(C)C)/C(=CC=CC(=CC(=O)O)C(F)(F)F)/C
InChI	1/C27H37F3O3/c1-9-10-14-33-24-21(15-20(25(3,4)5)16-22(24)26(6,7)8)18(2)12-11-13-19(17-23(31)32)27(28,29)30/h11-13,15-17H,9-10,14H2,1-8H3,(H,31,32)/f/h31H
InChI_3D	1S/C27H37F3O3/c1-9-10-14-33-24-21(15-20(25(3,4)5)16-22(24)26(6,7)8)18(2)12-11-13-19(17-23(31)32)27(28,29)30/h11-13,15-17H,9-10,14H2,1-8H3,(H,31,32)/b13-11+,18-12-,19-17-
AuxInfo	1/1/N:15,14,16,17,18,19,20,21,22,23,7,9,8,24,1,2,10,11,12,4,3,5,13,6,25,26,27,31,32,33,28,29,30/E:(3,4,5)(6,7,8)(28,29,30)(31,32)/F:15,14,16,17,18,19,20,21,22,23,7,9,8,24,1,2,10,11,12,4,3,5,13,6,25,26,27,31,32,33,29,28,30/E:(3,4,5)(6,7,8)(28,29,30)/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;s3d5;;w7;s7;;s3w9;s8w10;s10;s11;;;;;;;;s15;s22;s23;s4s16s17s18;s5s19s20s21;s12;d13;s13;s6s24;s27;s27;s27;s1;s2;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s29;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;0,2.0104,0;-4.1177,2.3681,0;-4.9822,1.8656,0;-3.2502,1.8707,0;-6.7143,1.8605,0;-2.3856,2.3732,0;-5.8497,2.363,0;-6.7113,.8605,0;-2.3886,3.3732,0;3.4641,5.7604,0;1,-1,0;0,-2,0;-1,-1,0;1.2376,2.8676,0;2.6025,2.4976,0;2.2324,1.1326,0;2.5981,5.2604,0;1.7321,4.7604,0;.866,4.2604,0;0,-1,0;1.735,2.0001,0;-5.8527,3.363,0;-5.8438,.363,0;-7.5758,.3579,0;0,3.7604,0;-6.8527,3.3601,0;-4.8527,3.366,0;-5.8556,4.363,0;-1.3001,.2469,0;1.3001,.2469,0;-4.1191,2.8681,0;-4.9807,1.3656,0;-3.2487,1.3707,0;-7.148,2.1092,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;3.7141,5.3274,0;3.2141,6.1934,0;3.8971,6.0104,0;1,-.5,0;1,-1.5,0;1.5,-1,0;.5,-2,0;0,-2.5,0;-.5,-2,0;-1,-1.5,0;-1,-.5,0;-1.5,-1,0;.8038,2.6189,0;1.6713,3.1164,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;1.7987,.8839,0;2.4812,.6989,0;2.6662,1.3814,0;2.3481,5.6934,0;2.8481,4.8274,0;1.4821,5.1934,0;1.9821,4.3274,0;.616,4.6934,0;1.116,3.8274,0;-7.5744,-.1421,0;
Duplicates	CHEMBL107554
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107554.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107554.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107554.sdf