CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196882 (2539727)

Formula C₁₇H₁₀F₆N₂

MW 356.28

InChIKey IMWIDZOXCIRRLD-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 25

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 0

XLogP3 0

XLogP 4.67

logP 6.089

PSA 24.92

MR 81.2907

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -224.11478

PM7_Total_Energy_ev -5389.61447

PM7_Electronic_Energy_ev -32813.81149

PM7_Dipole_Debye 6.67548

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.993

PM7_LUMO_Energy_ev -1.936

PM7_COSMO_Area_square_ang 332.5

PM7_COSMO_Volue_cubic_ang 364.13

PM7_Electron_Affinity_ev 1.936

PM7_Ionization_Energy_ev 8.993

PM7_Energy_Gap_ev 7.057

PM7_Global_Hardness_ev 3.5285

PM7_Global_Softness_ev 0.28340654669122856

PM7_Chemical_Potential_ev -5.4645

PM7_Electronigativity_ev 5.4645

PM7_Back_Donation_Energy_ev -0.882125

PM7_Electrophilicity_ev 4.231367472013604

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

SMILES c1ccc(cc1)Nc2cc(nc3c2ccc(c3)C(F)(F)F)C(F)(F)F

Canonical_SMILES FC(c1cc(Nc2ccccc2)c2c(n1)cc(cc2)C(F)(F)F)(F)F

InChI 1/C17H10F6N2/c18-16(19,20)10-6-7-12-13(8-10)25-15(17(21,22)23)9-14(12)24-11-4-2-1-3-5-11/h1-9H,(H,24,25)/f/h24H

InChI_3D 1S/C17H10F6N2/c18-16(19,20)10-6-7-12-13(8-10)25-15(17(21,22)23)9-14(12)24-11-4-2-1-3-5-11/h1-9H,(H,24,25)

AuxInfo 1/1/N:1,2,3,6,7,5,4,8,9,11,13,10,12,14,15,16,17,20,21,22,23,24,25,19,18/E:(2,3)(4,5)(18,19,20)(21,22,23)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCCNNFFFFFFHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s4;s5d8;s8d10;d6s7;d9s10;s9;s11;s15;s12d15;s13s14;s16;s16;s16;s17;s17;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;/rC:5.8444,-3.4036,0;5.8529,-2.4036,0;4.977,-3.9013,0;.8707,-.4993,0;;4.9852,-1.8962,0;4.1093,-3.3939,0;.8707,1.5185,0;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;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;6.276,-3.656,0;6.2876,-2.1567,0;4.9749,-4.4013,0;.8712,-.9993,0;-.4326,-.2506,0;4.9894,-1.3962,0;3.6756,-3.6427,0;.8707,2.0185,0;3.9121,-.2597,0;2.1639,-1.7529,0;

Duplicates CHEMBL5196882

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196882.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196882.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196882.sdf

Formula	C₁₇H₁₀F₆N₂
MW	356.28
InChIKey	IMWIDZOXCIRRLD-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	25
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	0
XLogP3	0
XLogP	4.67
logP	6.089
PSA	24.92
MR	81.2907
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-224.11478
PM7_Total_Energy_ev	-5389.61447
PM7_Electronic_Energy_ev	-32813.81149
PM7_Dipole_Debye	6.67548
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.993
PM7_LUMO_Energy_ev	-1.936
PM7_COSMO_Area_square_ang	332.5
PM7_COSMO_Volue_cubic_ang	364.13
PM7_Electron_Affinity_ev	1.936
PM7_Ionization_Energy_ev	8.993
PM7_Energy_Gap_ev	7.057
PM7_Global_Hardness_ev	3.5285
PM7_Global_Softness_ev	0.28340654669122856
PM7_Chemical_Potential_ev	-5.4645
PM7_Electronigativity_ev	5.4645
PM7_Back_Donation_Energy_ev	-0.882125
PM7_Electrophilicity_ev	4.231367472013604
OPENEYE_Name	~{N}-phenyl-2,7-bis(trifluoromethyl)quinolin-4-amine
SMILES	c1ccc(cc1)Nc2cc(nc3c2ccc(c3)C(F)(F)F)C(F)(F)F
Canonical_SMILES	FC(c1cc(Nc2ccccc2)c2c(n1)cc(cc2)C(F)(F)F)(F)F
InChI	1/C17H10F6N2/c18-16(19,20)10-6-7-12-13(8-10)25-15(17(21,22)23)9-14(12)24-11-4-2-1-3-5-11/h1-9H,(H,24,25)/f/h24H
InChI_3D	1S/C17H10F6N2/c18-16(19,20)10-6-7-12-13(8-10)25-15(17(21,22)23)9-14(12)24-11-4-2-1-3-5-11/h1-9H,(H,24,25)
AuxInfo	1/1/N:1,2,3,6,7,5,4,8,9,11,13,10,12,14,15,16,17,20,21,22,23,24,25,19,18/E:(2,3)(4,5)(18,19,20)(21,22,23)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCCNNFFFFFFHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s4;s5d8;s8d10;d6s7;d9s10;s9;s11;s15;s12d15;s13s14;s16;s16;s16;s17;s17;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;/rC:5.8444,-3.4036,0;5.8529,-2.4036,0;4.977,-3.9013,0;.8707,-.4993,0;;4.9852,-1.8962,0;4.1093,-3.3939,0;.8707,1.5185,0;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;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;6.276,-3.656,0;6.2876,-2.1567,0;4.9749,-4.4013,0;.8712,-.9993,0;-.4326,-.2506,0;4.9894,-1.3962,0;3.6756,-3.6427,0;.8707,2.0185,0;3.9121,-.2597,0;2.1639,-1.7529,0;
Duplicates	CHEMBL5196882
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196882.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196882.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196882.sdf