CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107555 (8065)

Formula C₂₅H₃₃F₃O₃

MW 438.53

InChIKey IOTZBRPLBMULMD-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 31

Number_Rings 1

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 3

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 7.3

logP 7.2131

PSA 46.53

MR 121.036

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -278.12542

PM7_Total_Energy_ev -5799.77048

PM7_Electronic_Energy_ev -50475.58626

PM7_Dipole_Debye 2.68181

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.269

PM7_LUMO_Energy_ev -1.381

PM7_COSMO_Area_square_ang 445.55

PM7_COSMO_Volue_cubic_ang 559.87

PM7_Electron_Affinity_ev 1.381

PM7_Ionization_Energy_ev 9.269

PM7_Energy_Gap_ev 7.888

PM7_Global_Hardness_ev 3.944

PM7_Global_Softness_ev 0.2535496957403651

PM7_Chemical_Potential_ev -5.325

PM7_Electronigativity_ev 5.325

PM7_Back_Donation_Energy_ev -0.986

PM7_Electrophilicity_ev 3.594780045638945

OPENEYE_Name (2~{E},4~{E},6~{E})-7-(3,5-di~{tert}-butyl-2-ethoxy-phenyl)-8,8,8-trifluoro-3-methyl-octa-2,4,6-trienoic acid

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

Canonical_SMILES CCOc1c(cc(cc1C(C)(C)C)C(C)(C)C)/C(=CC=CC(=CC(=O)O)C)/C(F)(F)F

InChI 1/C25H33F3O3/c1-9-31-22-18(14-17(23(3,4)5)15-20(22)24(6,7)8)19(25(26,27)28)12-10-11-16(2)13-21(29)30/h10-15H,9H2,1-8H3,(H,29,30)/f/h29H

InChI_3D 1S/C25H33F3O3/c1-9-31-22-18(14-17(23(3,4)5)15-20(22)24(6,7)8)19(25(26,27)28)12-10-11-16(2)13-21(29)30/h10-15H,9H2,1-8H3,(H,29,30)/b11-10+,16-13+,19-12+

AuxInfo 1/1/N:15,14,16,17,18,19,20,21,22,7,8,9,10,1,2,12,4,3,11,5,13,6,23,24,25,29,30,31,26,27,28/E:(3,4,5)(6,7,8)(26,27,28)(29,30)/F:15,14,16,17,18,19,20,21,22,7,8,9,10,1,2,12,4,3,11,5,13,6,23,24,25,29,30,31,27,26,28/E:(3,4,5)(6,7,8)(26,27,28)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;s3d5;;w7;s7;;s3w9;s8w10;s10;s12;;;;;;;;s15;s4s16s17s18;s5s19s20s21;s11;d13;s13;s6s22;s25;s25;s25;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;s27;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;0,2.0104,0;-2.6054,3.4976,0;-2.6084,4.4976,0;-1.7379,3.0001,0;-3.4788,5.995,0;-1.735,2.0001,0;-3.4759,4.995,0;-2.6143,6.4976,0;-4.3404,4.4925,0;1.7321,4.7604,0;1,-1,0;0,-2,0;-1,-1,0;1.2376,2.8676,0;2.6025,2.4976,0;2.2324,1.1326,0;.866,4.2604,0;0,-1,0;1.735,2.0001,0;-2.5995,1.4976,0;-1.7468,6.0001,0;-2.6172,7.4976,0;0,3.7604,0;-2.097,.633,0;-3.1021,2.3621,0;-3.4641,.995,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0377,3.2463,0;-2.1761,4.7489,0;-1.3057,3.2514,0;-3.9126,6.2437,0;-4.0892,4.0602,0;-4.5917,4.9247,0;-4.7727,4.2412,0;1.4821,5.1934,0;1.9821,4.3274,0;2.1651,5.0104,0;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;.616,4.6934,0;1.116,3.8274,0;-2.185,7.7488,0;

Duplicates CHEMBL107555

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107555.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107555.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107555.sdf

Formula	C₂₅H₃₃F₃O₃
MW	438.53
InChIKey	IOTZBRPLBMULMD-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	31
Number_Rings	1
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	3
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	7.3
logP	7.2131
PSA	46.53
MR	121.036
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-278.12542
PM7_Total_Energy_ev	-5799.77048
PM7_Electronic_Energy_ev	-50475.58626
PM7_Dipole_Debye	2.68181
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.269
PM7_LUMO_Energy_ev	-1.381
PM7_COSMO_Area_square_ang	445.55
PM7_COSMO_Volue_cubic_ang	559.87
PM7_Electron_Affinity_ev	1.381
PM7_Ionization_Energy_ev	9.269
PM7_Energy_Gap_ev	7.888
PM7_Global_Hardness_ev	3.944
PM7_Global_Softness_ev	0.2535496957403651
PM7_Chemical_Potential_ev	-5.325
PM7_Electronigativity_ev	5.325
PM7_Back_Donation_Energy_ev	-0.986
PM7_Electrophilicity_ev	3.594780045638945
OPENEYE_Name	(2~{E},4~{E},6~{E})-7-(3,5-di~{tert}-butyl-2-ethoxy-phenyl)-8,8,8-trifluoro-3-methyl-octa-2,4,6-trienoic acid
SMILES	c1c(c(c(cc1C(C)(C)C)C(C)(C)C)OCC)C(=CC=CC(=CC(=O)O)C)C(F)(F)F
Canonical_SMILES	CCOc1c(cc(cc1C(C)(C)C)C(C)(C)C)/C(=CC=CC(=CC(=O)O)C)/C(F)(F)F
InChI	1/C25H33F3O3/c1-9-31-22-18(14-17(23(3,4)5)15-20(22)24(6,7)8)19(25(26,27)28)12-10-11-16(2)13-21(29)30/h10-15H,9H2,1-8H3,(H,29,30)/f/h29H
InChI_3D	1S/C25H33F3O3/c1-9-31-22-18(14-17(23(3,4)5)15-20(22)24(6,7)8)19(25(26,27)28)12-10-11-16(2)13-21(29)30/h10-15H,9H2,1-8H3,(H,29,30)/b11-10+,16-13+,19-12+
AuxInfo	1/1/N:15,14,16,17,18,19,20,21,22,7,8,9,10,1,2,12,4,3,11,5,13,6,23,24,25,29,30,31,26,27,28/E:(3,4,5)(6,7,8)(26,27,28)(29,30)/F:15,14,16,17,18,19,20,21,22,7,8,9,10,1,2,12,4,3,11,5,13,6,23,24,25,29,30,31,27,26,28/E:(3,4,5)(6,7,8)(26,27,28)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;s3d5;;w7;s7;;s3w9;s8w10;s10;s12;;;;;;;;s15;s4s16s17s18;s5s19s20s21;s11;d13;s13;s6s22;s25;s25;s25;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;s27;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;0,2.0104,0;-2.6054,3.4976,0;-2.6084,4.4976,0;-1.7379,3.0001,0;-3.4788,5.995,0;-1.735,2.0001,0;-3.4759,4.995,0;-2.6143,6.4976,0;-4.3404,4.4925,0;1.7321,4.7604,0;1,-1,0;0,-2,0;-1,-1,0;1.2376,2.8676,0;2.6025,2.4976,0;2.2324,1.1326,0;.866,4.2604,0;0,-1,0;1.735,2.0001,0;-2.5995,1.4976,0;-1.7468,6.0001,0;-2.6172,7.4976,0;0,3.7604,0;-2.097,.633,0;-3.1021,2.3621,0;-3.4641,.995,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0377,3.2463,0;-2.1761,4.7489,0;-1.3057,3.2514,0;-3.9126,6.2437,0;-4.0892,4.0602,0;-4.5917,4.9247,0;-4.7727,4.2412,0;1.4821,5.1934,0;1.9821,4.3274,0;2.1651,5.0104,0;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;.616,4.6934,0;1.116,3.8274,0;-2.185,7.7488,0;
Duplicates	CHEMBL107555
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107555.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107555.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107555.sdf