CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198052 (2540958)

Formula C₁₉H₁₂F₆N₂O

MW 398.32

InChIKey KDGKAWFIWSKLEL-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 3

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 4.53

logP 6.2916

PSA 41.99

MR 91.4852

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -265.57152

PM7_Total_Energy_ev -5957.7059

PM7_Electronic_Energy_ev -38928.94496

PM7_Dipole_Debye 5.2948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.168

PM7_LUMO_Energy_ev -2.082

PM7_COSMO_Area_square_ang 370.83

PM7_COSMO_Volue_cubic_ang 416.2

PM7_Electron_Affinity_ev 2.082

PM7_Ionization_Energy_ev 9.168

PM7_Energy_Gap_ev 7.086

PM7_Global_Hardness_ev 3.543

PM7_Global_Softness_ev 0.2822466836014677

PM7_Chemical_Potential_ev -5.625

PM7_Electronigativity_ev 5.625

PM7_Back_Donation_Energy_ev -0.88575

PM7_Electrophilicity_ev 4.465230736663845

OPENEYE_Name 1-[3-[[2,7-bis(trifluoromethyl)-4-quinolyl]amino]phenyl]ethanone

SMILES c1cc(cc(c1)Nc2cc(nc3c2ccc(c3)C(F)(F)F)C(F)(F)F)C(=O)C

Canonical_SMILES CC(=O)c1cccc(c1)Nc1cc(nc2c1ccc(c2)C(F)(F)F)C(F)(F)F

InChI 1/C19H12F6N2O/c1-10(28)11-3-2-4-13(7-11)26-16-9-17(19(23,24)25)27-15-8-12(18(20,21)22)5-6-14(15)16/h2-9H,1H3,(H,26,27)/f/h26H

InChI_3D 1S/C19H12F6N2O/c1-10(28)11-3-2-4-13(7-11)26-16-9-17(19(23,24)25)27-15-8-12(18(20,21)22)5-6-14(15)16/h2-9H,1H3,(H,26,27)

AuxInfo 1/1/N:17,1,3,5,4,2,6,7,8,16,10,11,13,9,12,14,15,18,19,23,24,25,26,27,28,21,20,22/E:(20,21,22)(23,24,25)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCNNOFFFFFFHHHHHHHHHHHH/rB:;d1;d2;s1;;;;s2;s3d6;s4d7;s7d9;d5s6;d8s9;s8;s10;s16;s11;s15;s12d15;s13s14;d16;s18;s18;s18;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s21;/rC:5.8529,-2.4036,0;.8707,-.4993,0;5.8444,-3.4036,0;;4.9852,-1.8962,0;4.1093,-3.3939,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;4.977,-3.9013,0;0,1.0089,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;3.4848,1.0014,0;4.9729,-4.9013,0;5.8368,-5.4049,0;-.8675,1.5063,0;4.3535,1.4968,0;2.6125,1.5125,0;2.5983,-1.5053,0;4.1048,-5.3977,0;-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;6.2876,-2.1567,0;.8712,-.9993,0;6.276,-3.656,0;-.4326,-.2506,0;4.9894,-1.3962,0;3.6756,-3.6427,0;.8707,2.0185,0;3.9121,-.2597,0;6.0886,-4.9729,0;5.5851,-5.8369,0;6.2688,-5.6567,0;2.1639,-1.7529,0;

Duplicates CHEMBL5198052

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198052.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198052.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198052.sdf

Formula	C₁₉H₁₂F₆N₂O
MW	398.32
InChIKey	KDGKAWFIWSKLEL-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	3
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	4.53
logP	6.2916
PSA	41.99
MR	91.4852
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-265.57152
PM7_Total_Energy_ev	-5957.7059
PM7_Electronic_Energy_ev	-38928.94496
PM7_Dipole_Debye	5.2948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.168
PM7_LUMO_Energy_ev	-2.082
PM7_COSMO_Area_square_ang	370.83
PM7_COSMO_Volue_cubic_ang	416.2
PM7_Electron_Affinity_ev	2.082
PM7_Ionization_Energy_ev	9.168
PM7_Energy_Gap_ev	7.086
PM7_Global_Hardness_ev	3.543
PM7_Global_Softness_ev	0.2822466836014677
PM7_Chemical_Potential_ev	-5.625
PM7_Electronigativity_ev	5.625
PM7_Back_Donation_Energy_ev	-0.88575
PM7_Electrophilicity_ev	4.465230736663845
OPENEYE_Name	1-[3-[[2,7-bis(trifluoromethyl)-4-quinolyl]amino]phenyl]ethanone
SMILES	c1cc(cc(c1)Nc2cc(nc3c2ccc(c3)C(F)(F)F)C(F)(F)F)C(=O)C
Canonical_SMILES	CC(=O)c1cccc(c1)Nc1cc(nc2c1ccc(c2)C(F)(F)F)C(F)(F)F
InChI	1/C19H12F6N2O/c1-10(28)11-3-2-4-13(7-11)26-16-9-17(19(23,24)25)27-15-8-12(18(20,21)22)5-6-14(15)16/h2-9H,1H3,(H,26,27)/f/h26H
InChI_3D	1S/C19H12F6N2O/c1-10(28)11-3-2-4-13(7-11)26-16-9-17(19(23,24)25)27-15-8-12(18(20,21)22)5-6-14(15)16/h2-9H,1H3,(H,26,27)
AuxInfo	1/1/N:17,1,3,5,4,2,6,7,8,16,10,11,13,9,12,14,15,18,19,23,24,25,26,27,28,21,20,22/E:(20,21,22)(23,24,25)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCNNOFFFFFFHHHHHHHHHHHH/rB:;d1;d2;s1;;;;s2;s3d6;s4d7;s7d9;d5s6;d8s9;s8;s10;s16;s11;s15;s12d15;s13s14;d16;s18;s18;s18;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s21;/rC:5.8529,-2.4036,0;.8707,-.4993,0;5.8444,-3.4036,0;;4.9852,-1.8962,0;4.1093,-3.3939,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;4.977,-3.9013,0;0,1.0089,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;3.4848,1.0014,0;4.9729,-4.9013,0;5.8368,-5.4049,0;-.8675,1.5063,0;4.3535,1.4968,0;2.6125,1.5125,0;2.5983,-1.5053,0;4.1048,-5.3977,0;-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;6.2876,-2.1567,0;.8712,-.9993,0;6.276,-3.656,0;-.4326,-.2506,0;4.9894,-1.3962,0;3.6756,-3.6427,0;.8707,2.0185,0;3.9121,-.2597,0;6.0886,-4.9729,0;5.5851,-5.8369,0;6.2688,-5.6567,0;2.1639,-1.7529,0;
Duplicates	CHEMBL5198052
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198052.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198052.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198052.sdf