CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190169 (2532341)

Formula C₁₇H₉ClF₆N₂

MW 390.72

InChIKey XBNMUGNPTTZAGJ-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.29

logP 6.7424

PSA 24.92

MR 86.3007

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.85036

PM7_Total_Energy_ev -5643.13101

PM7_Electronic_Energy_ev -34915.40517

PM7_Dipole_Debye 7.03251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.21

PM7_LUMO_Energy_ev -2.051

PM7_COSMO_Area_square_ang 351.04

PM7_COSMO_Volue_cubic_ang 386.65

PM7_Electron_Affinity_ev 2.051

PM7_Ionization_Energy_ev 9.21

PM7_Energy_Gap_ev 7.159

PM7_Global_Hardness_ev 3.5795

PM7_Global_Softness_ev 0.27936862690319875

PM7_Chemical_Potential_ev -5.6305

PM7_Electronigativity_ev 5.6305

PM7_Back_Donation_Energy_ev -0.894875

PM7_Electrophilicity_ev 4.428346172649811

OPENEYE_Name ~{N}-(3-chlorophenyl)-2,7-bis(trifluoromethyl)quinolin-4-amine

SMILES c1cc(cc(c1)Cl)Nc2cc(nc3c2ccc(c3)C(F)(F)F)C(F)(F)F

Canonical_SMILES Clc1cccc(c1)Nc1cc(nc2c1ccc(c2)C(F)(F)F)C(F)(F)F

InChI 1/C17H9ClF6N2/c18-10-2-1-3-11(7-10)25-14-8-15(17(22,23)24)26-13-6-9(16(19,20)21)4-5-12(13)14/h1-8H,(H,25,26)/f/h25H

InChI_3D 1S/C17H9ClF6N2/c18-10-2-1-3-11(7-10)25-14-8-15(17(22,23)24)26-13-6-9(16(19,20)21)4-5-12(13)14/h1-8H,(H,25,26)

AuxInfo 1/1/N:1,5,4,3,2,6,7,8,10,14,12,9,11,13,15,16,17,26,20,21,22,23,24,25,19,18/E:(19,20,21)(22,23,24)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCCNNFFFFFFClHHHHHHHHH/rB:;d2;d1;s1;;;;s2;s3d6;s6d9;s4d7;d8s9;d5s7;s8;s10;s15;s11d15;s12s13;s16;s16;s16;s17;s17;s17;s14;s1;s2;s3;s4;s5;s6;s7;s8;s19;/rC:4.9659,-3.8973,0;.8707,-.4993,0;;4.1048,-3.3887,0;5.8399,-3.4009,0;.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;5.8529,-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;6.7224,-1.9019,0;4.9616,-4.3973,0;.8712,-.9993,0;-.4326,-.2506,0;3.6701,-3.6357,0;6.2704,-3.6552,0;.8707,2.0185,0;4.985,-1.3923,0;3.9121,-.2597,0;2.1639,-1.7529,0;

Duplicates CHEMBL5190169

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190169.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190169.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190169.sdf

Formula	C₁₇H₉ClF₆N₂
MW	390.72
InChIKey	XBNMUGNPTTZAGJ-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.29
logP	6.7424
PSA	24.92
MR	86.3007
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.85036
PM7_Total_Energy_ev	-5643.13101
PM7_Electronic_Energy_ev	-34915.40517
PM7_Dipole_Debye	7.03251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.21
PM7_LUMO_Energy_ev	-2.051
PM7_COSMO_Area_square_ang	351.04
PM7_COSMO_Volue_cubic_ang	386.65
PM7_Electron_Affinity_ev	2.051
PM7_Ionization_Energy_ev	9.21
PM7_Energy_Gap_ev	7.159
PM7_Global_Hardness_ev	3.5795
PM7_Global_Softness_ev	0.27936862690319875
PM7_Chemical_Potential_ev	-5.6305
PM7_Electronigativity_ev	5.6305
PM7_Back_Donation_Energy_ev	-0.894875
PM7_Electrophilicity_ev	4.428346172649811
OPENEYE_Name	~{N}-(3-chlorophenyl)-2,7-bis(trifluoromethyl)quinolin-4-amine
SMILES	c1cc(cc(c1)Cl)Nc2cc(nc3c2ccc(c3)C(F)(F)F)C(F)(F)F
Canonical_SMILES	Clc1cccc(c1)Nc1cc(nc2c1ccc(c2)C(F)(F)F)C(F)(F)F
InChI	1/C17H9ClF6N2/c18-10-2-1-3-11(7-10)25-14-8-15(17(22,23)24)26-13-6-9(16(19,20)21)4-5-12(13)14/h1-8H,(H,25,26)/f/h25H
InChI_3D	1S/C17H9ClF6N2/c18-10-2-1-3-11(7-10)25-14-8-15(17(22,23)24)26-13-6-9(16(19,20)21)4-5-12(13)14/h1-8H,(H,25,26)
AuxInfo	1/1/N:1,5,4,3,2,6,7,8,10,14,12,9,11,13,15,16,17,26,20,21,22,23,24,25,19,18/E:(19,20,21)(22,23,24)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCCNNFFFFFFClHHHHHHHHH/rB:;d2;d1;s1;;;;s2;s3d6;s6d9;s4d7;d8s9;d5s7;s8;s10;s15;s11d15;s12s13;s16;s16;s16;s17;s17;s17;s14;s1;s2;s3;s4;s5;s6;s7;s8;s19;/rC:4.9659,-3.8973,0;.8707,-.4993,0;;4.1048,-3.3887,0;5.8399,-3.4009,0;.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;5.8529,-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;6.7224,-1.9019,0;4.9616,-4.3973,0;.8712,-.9993,0;-.4326,-.2506,0;3.6701,-3.6357,0;6.2704,-3.6552,0;.8707,2.0185,0;4.985,-1.3923,0;3.9121,-.2597,0;2.1639,-1.7529,0;
Duplicates	CHEMBL5190169
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190169.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190169.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190169.sdf