CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104419 (4591)

Formula C₂₃H₂₃F₃O₂

MW 388.43

InChIKey WJWRWCUFIAKCPM-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.69

logP 6.6743

PSA 37.3

MR 107.524

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.3396

PM7_Total_Energy_ev -5121.54696

PM7_Electronic_Energy_ev -36724.92141

PM7_Dipole_Debye 3.95145

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.13

PM7_LUMO_Energy_ev -1.327

PM7_COSMO_Area_square_ang 417.12

PM7_COSMO_Volue_cubic_ang 469.17

PM7_Electron_Affinity_ev 1.327

PM7_Ionization_Energy_ev 8.13

PM7_Energy_Gap_ev 6.803

PM7_Global_Hardness_ev 3.4015

PM7_Global_Softness_ev 0.29398794649419374

PM7_Chemical_Potential_ev -4.7285

PM7_Electronigativity_ev 4.7285

PM7_Back_Donation_Energy_ev -0.850375

PM7_Electrophilicity_ev 3.286595950316037

OPENEYE_Name (2~{E},4~{E},6~{E})-7-(5-isopropyl-3,8-dimethyl-azulen-1-yl)-3-(trifluoromethyl)hepta-2,4,6-trienoic acid

SMILES c1cc(c-2c(cc(c2cc1C(C)C)C)C=CC=CC(=CC(=O)O)C(F)(F)F)C

Canonical_SMILES OC(=O)/C=C(/C(F)(F)F)C=CC=Cc1cc(c2c1c(C)ccc(c2)C(C)C)C

InChI 1/C23H23F3O2/c1-14(2)17-10-9-15(3)22-18(11-16(4)20(22)12-17)7-5-6-8-19(13-21(27)28)23(24,25)26/h5-14H,1-4H3,(H,27,28)/f/h27H

InChI_3D 1S/C23H23F3O2/c1-14(2)17-10-9-15(3)22-18(11-16(4)20(22)12-17)7-5-6-8-19(13-21(27)28)23(24,25)26/h5-14H,1-4H3,(H,27,28)/b7-5+,8-6+,19-13+

AuxInfo 1/1/N:20,21,18,19,12,13,11,14,2,1,4,3,15,22,9,10,8,7,16,5,17,6,23,26,27,28,24,25/E:(1,2)(24,25,26)(27,28)/F:20,21,18,19,12,13,11,14,2,1,4,3,15,22,9,10,8,7,16,5,17,6,23,26,27,28,25,24/E:(1,2)(24,25,26)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCOOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s5;d4s6;s1d3;s2d6;s4d5;s7;w11;s12;w13;;s14w15;s15;s9;s10;;;s8s20s21;s16;d17;s17;s23;s23;s23;s1;s2;s3;s4;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s25;/rC:;.434,-.9043,0;1.4123,1.1345,0;3.7428,.0008,0;2.2003,.5077,0;2.1989,-.4923,0;3.15,-.8066,0;.4318,.9084,0;1.4131,-1.1217,0;3.1582,.8139,0;3.4543,-1.7592,0;4.4314,-1.972,0;4.7356,-2.9246,0;5.7127,-3.1374,0;5.3441,-4.8298,0;6.017,-4.09,0;5.6484,-5.7824,0;1.6395,-2.0957,0;3.4718,1.7634,0;.1152,2.899,0;-1.2906,3.0522,0;-.6643,2.2726,0;6.9941,-4.3028,0;6.6255,-5.9952,0;4.9755,-6.5221,0;7.2069,-3.3257,0;6.7813,-5.2799,0;7.9712,-4.5156,0;-.5,-.0009,0;.1231,-1.2959,0;1.5227,1.6222,0;4.2428,-.0017,0;3.1178,-2.1291,0;4.7678,-1.6021,0;4.3992,-3.2945,0;6.0491,-2.7675,0;4.8556,-4.7234,0;1.1525,-2.2089,0;2.1265,-1.9825,0;1.7528,-2.5827,0;2.9971,1.9203,0;3.9466,1.6066,0;3.6287,2.2382,0;-.1979,3.2887,0;.4284,2.5092,0;.505,3.2121,0;-.9009,3.3653,0;-1.6038,3.4419,0;-1.6804,2.739,0;-1.0541,1.9594,0;5.1277,-6.9984,0;

Duplicates CHEMBL104419

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104419.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104419.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104419.sdf

Formula	C₂₃H₂₃F₃O₂
MW	388.43
InChIKey	WJWRWCUFIAKCPM-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.69
logP	6.6743
PSA	37.3
MR	107.524
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.3396
PM7_Total_Energy_ev	-5121.54696
PM7_Electronic_Energy_ev	-36724.92141
PM7_Dipole_Debye	3.95145
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.13
PM7_LUMO_Energy_ev	-1.327
PM7_COSMO_Area_square_ang	417.12
PM7_COSMO_Volue_cubic_ang	469.17
PM7_Electron_Affinity_ev	1.327
PM7_Ionization_Energy_ev	8.13
PM7_Energy_Gap_ev	6.803
PM7_Global_Hardness_ev	3.4015
PM7_Global_Softness_ev	0.29398794649419374
PM7_Chemical_Potential_ev	-4.7285
PM7_Electronigativity_ev	4.7285
PM7_Back_Donation_Energy_ev	-0.850375
PM7_Electrophilicity_ev	3.286595950316037
OPENEYE_Name	(2~{E},4~{E},6~{E})-7-(5-isopropyl-3,8-dimethyl-azulen-1-yl)-3-(trifluoromethyl)hepta-2,4,6-trienoic acid
SMILES	c1cc(c-2c(cc(c2cc1C(C)C)C)C=CC=CC(=CC(=O)O)C(F)(F)F)C
Canonical_SMILES	OC(=O)/C=C(/C(F)(F)F)C=CC=Cc1cc(c2c1c(C)ccc(c2)C(C)C)C
InChI	1/C23H23F3O2/c1-14(2)17-10-9-15(3)22-18(11-16(4)20(22)12-17)7-5-6-8-19(13-21(27)28)23(24,25)26/h5-14H,1-4H3,(H,27,28)/f/h27H
InChI_3D	1S/C23H23F3O2/c1-14(2)17-10-9-15(3)22-18(11-16(4)20(22)12-17)7-5-6-8-19(13-21(27)28)23(24,25)26/h5-14H,1-4H3,(H,27,28)/b7-5+,8-6+,19-13+
AuxInfo	1/1/N:20,21,18,19,12,13,11,14,2,1,4,3,15,22,9,10,8,7,16,5,17,6,23,26,27,28,24,25/E:(1,2)(24,25,26)(27,28)/F:20,21,18,19,12,13,11,14,2,1,4,3,15,22,9,10,8,7,16,5,17,6,23,26,27,28,25,24/E:(1,2)(24,25,26)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCOOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s5;d4s6;s1d3;s2d6;s4d5;s7;w11;s12;w13;;s14w15;s15;s9;s10;;;s8s20s21;s16;d17;s17;s23;s23;s23;s1;s2;s3;s4;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s25;/rC:;.434,-.9043,0;1.4123,1.1345,0;3.7428,.0008,0;2.2003,.5077,0;2.1989,-.4923,0;3.15,-.8066,0;.4318,.9084,0;1.4131,-1.1217,0;3.1582,.8139,0;3.4543,-1.7592,0;4.4314,-1.972,0;4.7356,-2.9246,0;5.7127,-3.1374,0;5.3441,-4.8298,0;6.017,-4.09,0;5.6484,-5.7824,0;1.6395,-2.0957,0;3.4718,1.7634,0;.1152,2.899,0;-1.2906,3.0522,0;-.6643,2.2726,0;6.9941,-4.3028,0;6.6255,-5.9952,0;4.9755,-6.5221,0;7.2069,-3.3257,0;6.7813,-5.2799,0;7.9712,-4.5156,0;-.5,-.0009,0;.1231,-1.2959,0;1.5227,1.6222,0;4.2428,-.0017,0;3.1178,-2.1291,0;4.7678,-1.6021,0;4.3992,-3.2945,0;6.0491,-2.7675,0;4.8556,-4.7234,0;1.1525,-2.2089,0;2.1265,-1.9825,0;1.7528,-2.5827,0;2.9971,1.9203,0;3.9466,1.6066,0;3.6287,2.2382,0;-.1979,3.2887,0;.4284,2.5092,0;.505,3.2121,0;-.9009,3.3653,0;-1.6038,3.4419,0;-1.6804,2.739,0;-1.0541,1.9594,0;5.1277,-6.9984,0;
Duplicates	CHEMBL104419
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104419.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104419.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104419.sdf