CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194985 (2537645)

Formula C₁₆H₉F₆N₃

MW 357.27

InChIKey VUZCNESEKVAYGM-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 5.484

PSA 37.81

MR 79.0857

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.01761

PM7_Total_Energy_ev -5439.37629

PM7_Electronic_Energy_ev -32903.35961

PM7_Dipole_Debye 4.99782

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.439

PM7_LUMO_Energy_ev -2.116

PM7_COSMO_Area_square_ang 328.66

PM7_COSMO_Volue_cubic_ang 360.13

PM7_Electron_Affinity_ev 2.116

PM7_Ionization_Energy_ev 9.439

PM7_Energy_Gap_ev 7.323

PM7_Global_Hardness_ev 3.6615

PM7_Global_Softness_ev 0.27311211252219036

PM7_Chemical_Potential_ev -5.7775

PM7_Electronigativity_ev 5.7775

PM7_Back_Donation_Energy_ev -0.915375

PM7_Electrophilicity_ev 4.558173733442578

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

SMILES c1cc(cc2c1c(cc(n2)C(F)(F)F)Nc3ccncc3)C(F)(F)F

Canonical_SMILES FC(c1cc(Nc2ccncc2)c2c(n1)cc(cc2)C(F)(F)F)(F)F

InChI 1/C16H9F6N3/c17-15(18,19)9-1-2-11-12(7-9)25-14(16(20,21)22)8-13(11)24-10-3-5-23-6-4-10/h1-8H,(H,23,24,25)/f/h24H

InChI_3D 1S/C16H9F6N3/c17-15(18,19)9-1-2-11-12(7-9)25-14(16(20,21)22)8-13(11)24-10-3-5-23-6-4-10/h1-8H,(H,23,24,25)

AuxInfo 1/1/N:2,1,3,4,7,8,5,6,10,12,9,11,13,14,15,16,20,21,22,23,24,25,17,19,18/E:(3,4)(5,6)(17,18,19)(20,21,22)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCCNNNFFFFFFHHHHHHHHH/rB:d1;;;;;d3;s4;s1;s2d5;s5d9;s3d4;d6s9;s6;s10;s14;s7d8;s11d14;s12s13;s15;s15;s15;s16;s16;s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;/rC:.8707,-.4993,0;;4.1005,-3.3887,0;4.9764,-1.891,0;.8707,1.5185,0;3.4805,-.0073,0;4.9682,-3.8962,0;5.8441,-2.3985,0;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;5.8444,-3.4036,0;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;.8712,-.9993,0;-.4326,-.2506,0;3.6657,-3.6357,0;4.9784,-1.391,0;.8707,2.0185,0;3.9121,-.2597,0;4.9639,-4.3961,0;6.2777,-2.1496,0;2.1639,-1.7529,0;

Duplicates CHEMBL5194985

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194985.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194985.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194985.sdf

Formula	C₁₆H₉F₆N₃
MW	357.27
InChIKey	VUZCNESEKVAYGM-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	5.484
PSA	37.81
MR	79.0857
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.01761
PM7_Total_Energy_ev	-5439.37629
PM7_Electronic_Energy_ev	-32903.35961
PM7_Dipole_Debye	4.99782
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.439
PM7_LUMO_Energy_ev	-2.116
PM7_COSMO_Area_square_ang	328.66
PM7_COSMO_Volue_cubic_ang	360.13
PM7_Electron_Affinity_ev	2.116
PM7_Ionization_Energy_ev	9.439
PM7_Energy_Gap_ev	7.323
PM7_Global_Hardness_ev	3.6615
PM7_Global_Softness_ev	0.27311211252219036
PM7_Chemical_Potential_ev	-5.7775
PM7_Electronigativity_ev	5.7775
PM7_Back_Donation_Energy_ev	-0.915375
PM7_Electrophilicity_ev	4.558173733442578
OPENEYE_Name	~{N}-(4-pyridyl)-2,7-bis(trifluoromethyl)quinolin-4-amine
SMILES	c1cc(cc2c1c(cc(n2)C(F)(F)F)Nc3ccncc3)C(F)(F)F
Canonical_SMILES	FC(c1cc(Nc2ccncc2)c2c(n1)cc(cc2)C(F)(F)F)(F)F
InChI	1/C16H9F6N3/c17-15(18,19)9-1-2-11-12(7-9)25-14(16(20,21)22)8-13(11)24-10-3-5-23-6-4-10/h1-8H,(H,23,24,25)/f/h24H
InChI_3D	1S/C16H9F6N3/c17-15(18,19)9-1-2-11-12(7-9)25-14(16(20,21)22)8-13(11)24-10-3-5-23-6-4-10/h1-8H,(H,23,24,25)
AuxInfo	1/1/N:2,1,3,4,7,8,5,6,10,12,9,11,13,14,15,16,20,21,22,23,24,25,17,19,18/E:(3,4)(5,6)(17,18,19)(20,21,22)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCCNNNFFFFFFHHHHHHHHH/rB:d1;;;;;d3;s4;s1;s2d5;s5d9;s3d4;d6s9;s6;s10;s14;s7d8;s11d14;s12s13;s15;s15;s15;s16;s16;s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;/rC:.8707,-.4993,0;;4.1005,-3.3887,0;4.9764,-1.891,0;.8707,1.5185,0;3.4805,-.0073,0;4.9682,-3.8962,0;5.8441,-2.3985,0;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;5.8444,-3.4036,0;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;.8712,-.9993,0;-.4326,-.2506,0;3.6657,-3.6357,0;4.9784,-1.391,0;.8707,2.0185,0;3.9121,-.2597,0;4.9639,-4.3961,0;6.2777,-2.1496,0;2.1639,-1.7529,0;
Duplicates	CHEMBL5194985
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194985.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194985.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194985.sdf