CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198294 (2541207)

Formula C₁₇H₇Cl₂F₆NO

MW 426.15

InChIKey GQTLYSUFXOJADL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.52

logP 7.3715

PSA 22.12

MR 88.283

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -275.04182

PM7_Total_Energy_ev -5991.71524

PM7_Electronic_Energy_ev -37491.20053

PM7_Dipole_Debye 4.73183

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.974

PM7_LUMO_Energy_ev -2.243

PM7_COSMO_Area_square_ang 363.61

PM7_COSMO_Volue_cubic_ang 407.49

PM7_Electron_Affinity_ev 2.243

PM7_Ionization_Energy_ev 9.974

PM7_Energy_Gap_ev 7.731

PM7_Global_Hardness_ev 3.8655

PM7_Global_Softness_ev 0.2586987453110852

PM7_Chemical_Potential_ev -6.1085

PM7_Electronigativity_ev 6.1085

PM7_Back_Donation_Energy_ev -0.966375

PM7_Electrophilicity_ev 4.826513031949295

OPENEYE_Name 4-(3,4-dichlorophenoxy)-2,7-bis(trifluoromethyl)quinoline

SMILES c1cc(cc2c1c(cc(n2)C(F)(F)F)Oc3ccc(c(c3)Cl)Cl)C(F)(F)F

Canonical_SMILES Clc1ccc(cc1Cl)Oc1cc(nc2c1ccc(c2)C(F)(F)F)C(F)(F)F

InChI 1/C17H7Cl2F6NO/c18-11-4-2-9(6-12(11)19)27-14-7-15(17(23,24)25)26-13-5-8(16(20,21)22)1-3-10(13)14/h1-7H

InChI_3D 1S/C17H7Cl2F6NO/c18-11-4-2-9(6-12(11)19)27-14-7-15(17(23,24)25)26-13-5-8(16(20,21)22)1-3-10(13)14/h1-7H

AuxInfo 1/0/N:2,3,1,4,5,6,7,9,11,8,13,14,10,12,15,16,17,26,27,20,21,22,23,24,25,18,19/E:(20,21,22)(23,24,25)/rA:34nCCCCCCCCCCCCCCCCCNOFFFFFFClClHHHHHHH/rB:d1;;d3;;;;s1;s2d5;s5d8;s3d6;d7s8;s4;s6d13;s7;s9;s15;s10d15;s11s12;s16;s16;s16;s17;s17;s17;s13;s14;s1;s2;s3;s4;s5;s6;s7;/rC:.8707,-.4993,0;;4.1048,-3.3887,0;4.9659,-3.8973,0;.8707,1.5185,0;4.983,-1.8923,0;3.4805,-.0073,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;5.8399,-3.4009,0;5.8529,-2.3958,0;3.4848,1.0014,0;-.8675,1.5063,0;4.3535,1.4968,0;2.6125,1.5125,0;2.5983,-1.5053,0;-1.3649,.6388,0;-.3701,2.3738,0;-1.735,2.0038,0;3.8581,2.3655,0;4.8489,.6281,0;5.2222,1.9921,0;6.7009,-3.9095,0;6.7224,-1.9019,0;.8712,-.9993,0;-.4326,-.2506,0;3.6701,-3.6357,0;4.9616,-4.3973,0;.8707,2.0185,0;4.985,-1.3923,0;3.9121,-.2597,0;

Duplicates CHEMBL5198294

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198294.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198294.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198294.sdf

Formula	C₁₇H₇Cl₂F₆NO
MW	426.15
InChIKey	GQTLYSUFXOJADL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.52
logP	7.3715
PSA	22.12
MR	88.283
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-275.04182
PM7_Total_Energy_ev	-5991.71524
PM7_Electronic_Energy_ev	-37491.20053
PM7_Dipole_Debye	4.73183
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.974
PM7_LUMO_Energy_ev	-2.243
PM7_COSMO_Area_square_ang	363.61
PM7_COSMO_Volue_cubic_ang	407.49
PM7_Electron_Affinity_ev	2.243
PM7_Ionization_Energy_ev	9.974
PM7_Energy_Gap_ev	7.731
PM7_Global_Hardness_ev	3.8655
PM7_Global_Softness_ev	0.2586987453110852
PM7_Chemical_Potential_ev	-6.1085
PM7_Electronigativity_ev	6.1085
PM7_Back_Donation_Energy_ev	-0.966375
PM7_Electrophilicity_ev	4.826513031949295
OPENEYE_Name	4-(3,4-dichlorophenoxy)-2,7-bis(trifluoromethyl)quinoline
SMILES	c1cc(cc2c1c(cc(n2)C(F)(F)F)Oc3ccc(c(c3)Cl)Cl)C(F)(F)F
Canonical_SMILES	Clc1ccc(cc1Cl)Oc1cc(nc2c1ccc(c2)C(F)(F)F)C(F)(F)F
InChI	1/C17H7Cl2F6NO/c18-11-4-2-9(6-12(11)19)27-14-7-15(17(23,24)25)26-13-5-8(16(20,21)22)1-3-10(13)14/h1-7H
InChI_3D	1S/C17H7Cl2F6NO/c18-11-4-2-9(6-12(11)19)27-14-7-15(17(23,24)25)26-13-5-8(16(20,21)22)1-3-10(13)14/h1-7H
AuxInfo	1/0/N:2,3,1,4,5,6,7,9,11,8,13,14,10,12,15,16,17,26,27,20,21,22,23,24,25,18,19/E:(20,21,22)(23,24,25)/rA:34nCCCCCCCCCCCCCCCCCNOFFFFFFClClHHHHHHH/rB:d1;;d3;;;;s1;s2d5;s5d8;s3d6;d7s8;s4;s6d13;s7;s9;s15;s10d15;s11s12;s16;s16;s16;s17;s17;s17;s13;s14;s1;s2;s3;s4;s5;s6;s7;/rC:.8707,-.4993,0;;4.1048,-3.3887,0;4.9659,-3.8973,0;.8707,1.5185,0;4.983,-1.8923,0;3.4805,-.0073,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;5.8399,-3.4009,0;5.8529,-2.3958,0;3.4848,1.0014,0;-.8675,1.5063,0;4.3535,1.4968,0;2.6125,1.5125,0;2.5983,-1.5053,0;-1.3649,.6388,0;-.3701,2.3738,0;-1.735,2.0038,0;3.8581,2.3655,0;4.8489,.6281,0;5.2222,1.9921,0;6.7009,-3.9095,0;6.7224,-1.9019,0;.8712,-.9993,0;-.4326,-.2506,0;3.6701,-3.6357,0;4.9616,-4.3973,0;.8707,2.0185,0;4.985,-1.3923,0;3.9121,-.2597,0;
Duplicates	CHEMBL5198294
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198294.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198294.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198294.sdf