CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196689 (2539500)

Formula C₁₅H₈F₆N₄

MW 358.25

InChIKey YFFAQYYXHVIZJV-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.34

logP 4.879

PSA 50.7

MR 76.8807

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.01389

PM7_Total_Energy_ev -5488.56234

PM7_Electronic_Energy_ev -31857.07436

PM7_Dipole_Debye 6.7648

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.412

PM7_LUMO_Energy_ev -2.185

PM7_COSMO_Area_square_ang 324.31

PM7_COSMO_Volue_cubic_ang 354.14

PM7_Electron_Affinity_ev 2.185

PM7_Ionization_Energy_ev 9.412

PM7_Energy_Gap_ev 7.227

PM7_Global_Hardness_ev 3.6135

PM7_Global_Softness_ev 0.2767400027674

PM7_Chemical_Potential_ev -5.7985

PM7_Electronigativity_ev 5.7985

PM7_Back_Donation_Energy_ev -0.903375

PM7_Electrophilicity_ev 4.652359519856096

OPENEYE_Name 7-(trifluoromethyl)-~{N}-[5-(trifluoromethyl)-2-pyridyl]cinnolin-4-amine

SMILES c1cc(cc2c1c(cnn2)Nc3ccc(cn3)C(F)(F)F)C(F)(F)F

Canonical_SMILES FC(c1ccc(nc1)Nc1cnnc2c1ccc(c2)C(F)(F)F)(F)F

InChI 1/C15H8F6N4/c16-14(17,18)8-1-3-10-11(5-8)25-23-7-12(10)24-13-4-2-9(6-22-13)15(19,20)21/h1-7H,(H,22,24,25)/f/h24H

InChI_3D 1S/C15H8F6N4/c16-14(17,18)8-1-3-10-11(5-8)25-23-7-12(10)24-13-4-2-9(6-22-13)15(19,20)21/h1-7H,(H,22,24,25)

AuxInfo 1/1/N:2,3,1,4,5,6,7,9,10,8,11,12,13,14,15,20,21,22,23,24,25,16,17,19,18/E:(16,17,18)(19,20,21)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCNNNNFFFFFFHHHHHHHH/rB:d1;;d3;;;;s1;s2d5;s3d6;s5d8;d7s8;s4;s9;s10;s6d13;s7;s11d17;s12s13;s14;s14;s14;s15;s15;s15;s1;s2;s3;s4;s5;s6;s7;s19;/rC:.8679,-.4978,0;;4.3325,-3.5044,0;3.4666,-3.0042,0;.8679,1.5135,0;5.2046,-2.0043,0;3.4748,.0022,0;1.7371,0,0;0,1.0057,0;5.2016,-3.0095,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4696,-1.999,0;-.8675,1.5032,0;6.0653,-3.5134,0;4.3387,-1.494,0;3.4735,1.0079,0;2.6012,1.5124,0;2.6037,-1.4989,0;-1.365,.6357,0;-.37,2.3707,0;-1.7349,2.0007,0;6.5692,-2.6497,0;5.5614,-4.3772,0;6.9291,-4.0173,0;.8677,-.9978,0;-.4327,-.2506,0;4.331,-4.0044,0;3.0331,-3.2535,0;.8679,2.0135,0;5.6392,-1.7569,0;3.9078,-.2479,0;2.1706,-1.7488,0;

Duplicates CHEMBL5196689

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196689.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196689.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196689.sdf

Formula	C₁₅H₈F₆N₄
MW	358.25
InChIKey	YFFAQYYXHVIZJV-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.34
logP	4.879
PSA	50.7
MR	76.8807
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.01389
PM7_Total_Energy_ev	-5488.56234
PM7_Electronic_Energy_ev	-31857.07436
PM7_Dipole_Debye	6.7648
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.412
PM7_LUMO_Energy_ev	-2.185
PM7_COSMO_Area_square_ang	324.31
PM7_COSMO_Volue_cubic_ang	354.14
PM7_Electron_Affinity_ev	2.185
PM7_Ionization_Energy_ev	9.412
PM7_Energy_Gap_ev	7.227
PM7_Global_Hardness_ev	3.6135
PM7_Global_Softness_ev	0.2767400027674
PM7_Chemical_Potential_ev	-5.7985
PM7_Electronigativity_ev	5.7985
PM7_Back_Donation_Energy_ev	-0.903375
PM7_Electrophilicity_ev	4.652359519856096
OPENEYE_Name	7-(trifluoromethyl)-~{N}-[5-(trifluoromethyl)-2-pyridyl]cinnolin-4-amine
SMILES	c1cc(cc2c1c(cnn2)Nc3ccc(cn3)C(F)(F)F)C(F)(F)F
Canonical_SMILES	FC(c1ccc(nc1)Nc1cnnc2c1ccc(c2)C(F)(F)F)(F)F
InChI	1/C15H8F6N4/c16-14(17,18)8-1-3-10-11(5-8)25-23-7-12(10)24-13-4-2-9(6-22-13)15(19,20)21/h1-7H,(H,22,24,25)/f/h24H
InChI_3D	1S/C15H8F6N4/c16-14(17,18)8-1-3-10-11(5-8)25-23-7-12(10)24-13-4-2-9(6-22-13)15(19,20)21/h1-7H,(H,22,24,25)
AuxInfo	1/1/N:2,3,1,4,5,6,7,9,10,8,11,12,13,14,15,20,21,22,23,24,25,16,17,19,18/E:(16,17,18)(19,20,21)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCNNNNFFFFFFHHHHHHHH/rB:d1;;d3;;;;s1;s2d5;s3d6;s5d8;d7s8;s4;s9;s10;s6d13;s7;s11d17;s12s13;s14;s14;s14;s15;s15;s15;s1;s2;s3;s4;s5;s6;s7;s19;/rC:.8679,-.4978,0;;4.3325,-3.5044,0;3.4666,-3.0042,0;.8679,1.5135,0;5.2046,-2.0043,0;3.4748,.0022,0;1.7371,0,0;0,1.0057,0;5.2016,-3.0095,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4696,-1.999,0;-.8675,1.5032,0;6.0653,-3.5134,0;4.3387,-1.494,0;3.4735,1.0079,0;2.6012,1.5124,0;2.6037,-1.4989,0;-1.365,.6357,0;-.37,2.3707,0;-1.7349,2.0007,0;6.5692,-2.6497,0;5.5614,-4.3772,0;6.9291,-4.0173,0;.8677,-.9978,0;-.4327,-.2506,0;4.331,-4.0044,0;3.0331,-3.2535,0;.8679,2.0135,0;5.6392,-1.7569,0;3.9078,-.2479,0;2.1706,-1.7488,0;
Duplicates	CHEMBL5196689
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196689.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196689.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196689.sdf