CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111217 (12194)

Formula C₂₅H₃₃F₃O₃

MW 438.53

InChIKey WDIPTEIUSFFSDV-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 10

Unbranched_Chain 2

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 6.94

logP 7.2131

PSA 46.53

MR 120.998

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -265.36727

PM7_Total_Energy_ev -5799.21128

PM7_Electronic_Energy_ev -50311.03074

PM7_Dipole_Debye 7.23834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.969

PM7_LUMO_Energy_ev -0.941

PM7_COSMO_Area_square_ang 446.26

PM7_COSMO_Volue_cubic_ang 562

PM7_Electron_Affinity_ev 0.941

PM7_Ionization_Energy_ev 8.969

PM7_Energy_Gap_ev 8.028

PM7_Global_Hardness_ev 4.014

PM7_Global_Softness_ev 0.2491280518186348

PM7_Chemical_Potential_ev -4.955

PM7_Electronigativity_ev 4.955

PM7_Back_Donation_Energy_ev -1.0035

PM7_Electrophilicity_ev 3.058299078226208

OPENEYE_Name (2~{E},4~{E},6~{E})-7-[3,5-di~{tert}-butyl-2-(2,2-difluoroethoxy)phenyl]-6-fluoro-3-methyl-octa-2,4,6-trienoic acid

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

Canonical_SMILES FC(COc1c(cc(cc1C(C)(C)C)C(C)(C)C)/C(=C(C=CC(=CC(=O)O)C)/F)/C)F

InChI 1/C25H33F3O3/c1-15(11-22(29)30)9-10-20(26)16(2)18-12-17(24(3,4)5)13-19(25(6,7)8)23(18)31-14-21(27)28/h9-13,21H,14H2,1-8H3,(H,29,30)/f/h29H

InChI_3D 1S/C25H33F3O3/c1-15(11-22(29)30)9-10-20(26)16(2)18-12-17(24(3,4)5)13-19(25(6,7)8)23(18)31-14-21(27)28/h9-13,21H,14H2,1-8H3,(H,29,30)/b10-9+,15-11+,20-16+

AuxInfo 1/1/N:15,14,16,17,18,19,20,21,7,8,9,1,2,22,11,10,4,3,5,12,23,13,6,24,25,29,30,31,26,27,28/E:(3,4,5)(6,7,8)(27,28)(29,30)/F:15,14,16,17,18,19,20,21,7,8,9,1,2,22,11,10,4,3,5,12,23,13,6,24,25,29,30,31,27,26,28/E:(3,4,5)(6,7,8)(27,28)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;s3d5;;w7;;s3;s7w9;s8w10;s9;s10;s11;;;;;;;;s22;s4s16s17s18;s5s19s20s21;d13;s13;s6s22;s12;s23;s23;s1;s2;s7;s8;s9;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;s27;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;0,2.0104,0;-4.9822,1.8656,0;-4.1177,2.3681,0;-6.7143,1.8605,0;-2.3856,2.3732,0;-5.8497,2.363,0;-3.2502,1.8707,0;-6.7113,.8605,0;-2.3886,3.3732,0;-5.8527,3.363,0;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;-.366,5.1264,0;0,-1,0;1.735,2.0001,0;-5.8438,.363,0;-7.5758,.3579,0;0,3.7604,0;-3.2472,.8707,0;-1.2321,5.6264,0;.134,5.9925,0;-1.3001,.2469,0;1.3001,.2469,0;-4.9807,1.3656,0;-4.1191,2.8681,0;-7.148,2.1092,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;-6.3527,3.3615,0;-5.3527,3.3645,0;-5.8541,3.863,0;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;-1.116,3.8274,0;-1.299,4.5104,0;.067,4.8764,0;-7.5744,-.1421,0;

Duplicates CHEMBL111217

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111217.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111217.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111217.sdf

Formula	C₂₅H₃₃F₃O₃
MW	438.53
InChIKey	WDIPTEIUSFFSDV-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	10
Unbranched_Chain	2
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	6.94
logP	7.2131
PSA	46.53
MR	120.998
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-265.36727
PM7_Total_Energy_ev	-5799.21128
PM7_Electronic_Energy_ev	-50311.03074
PM7_Dipole_Debye	7.23834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.969
PM7_LUMO_Energy_ev	-0.941
PM7_COSMO_Area_square_ang	446.26
PM7_COSMO_Volue_cubic_ang	562
PM7_Electron_Affinity_ev	0.941
PM7_Ionization_Energy_ev	8.969
PM7_Energy_Gap_ev	8.028
PM7_Global_Hardness_ev	4.014
PM7_Global_Softness_ev	0.2491280518186348
PM7_Chemical_Potential_ev	-4.955
PM7_Electronigativity_ev	4.955
PM7_Back_Donation_Energy_ev	-1.0035
PM7_Electrophilicity_ev	3.058299078226208
OPENEYE_Name	(2~{E},4~{E},6~{E})-7-[3,5-di~{tert}-butyl-2-(2,2-difluoroethoxy)phenyl]-6-fluoro-3-methyl-octa-2,4,6-trienoic acid
SMILES	c1c(c(c(cc1C(C)(C)C)C(C)(C)C)OCC(F)F)C(=C(C=CC(=CC(=O)O)C)F)C
Canonical_SMILES	FC(COc1c(cc(cc1C(C)(C)C)C(C)(C)C)/C(=C(C=CC(=CC(=O)O)C)/F)/C)F
InChI	1/C25H33F3O3/c1-15(11-22(29)30)9-10-20(26)16(2)18-12-17(24(3,4)5)13-19(25(6,7)8)23(18)31-14-21(27)28/h9-13,21H,14H2,1-8H3,(H,29,30)/f/h29H
InChI_3D	1S/C25H33F3O3/c1-15(11-22(29)30)9-10-20(26)16(2)18-12-17(24(3,4)5)13-19(25(6,7)8)23(18)31-14-21(27)28/h9-13,21H,14H2,1-8H3,(H,29,30)/b10-9+,15-11+,20-16+
AuxInfo	1/1/N:15,14,16,17,18,19,20,21,7,8,9,1,2,22,11,10,4,3,5,12,23,13,6,24,25,29,30,31,26,27,28/E:(3,4,5)(6,7,8)(27,28)(29,30)/F:15,14,16,17,18,19,20,21,7,8,9,1,2,22,11,10,4,3,5,12,23,13,6,24,25,29,30,31,27,26,28/E:(3,4,5)(6,7,8)(27,28)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;s3d5;;w7;;s3;s7w9;s8w10;s9;s10;s11;;;;;;;;s22;s4s16s17s18;s5s19s20s21;d13;s13;s6s22;s12;s23;s23;s1;s2;s7;s8;s9;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;s27;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;0,2.0104,0;-4.9822,1.8656,0;-4.1177,2.3681,0;-6.7143,1.8605,0;-2.3856,2.3732,0;-5.8497,2.363,0;-3.2502,1.8707,0;-6.7113,.8605,0;-2.3886,3.3732,0;-5.8527,3.363,0;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;-.366,5.1264,0;0,-1,0;1.735,2.0001,0;-5.8438,.363,0;-7.5758,.3579,0;0,3.7604,0;-3.2472,.8707,0;-1.2321,5.6264,0;.134,5.9925,0;-1.3001,.2469,0;1.3001,.2469,0;-4.9807,1.3656,0;-4.1191,2.8681,0;-7.148,2.1092,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;-6.3527,3.3615,0;-5.3527,3.3645,0;-5.8541,3.863,0;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;-1.116,3.8274,0;-1.299,4.5104,0;.067,4.8764,0;-7.5744,-.1421,0;
Duplicates	CHEMBL111217
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111217.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111217.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111217.sdf