CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109479 (10182)

Formula C₂₀H₉ClF₃N₃O₃

MW 431.76

InChIKey FLQFEOXZDIDKQJ-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.67

logP 4.1462

PSA 89.02

MR 100.289

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.78838

PM7_Total_Energy_ev -5684.93868

PM7_Electronic_Energy_ev -42100.8148

PM7_Dipole_Debye 4.71302

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.478

PM7_LUMO_Energy_ev -2.133

PM7_COSMO_Area_square_ang 364

PM7_COSMO_Volue_cubic_ang 438.81

PM7_Electron_Affinity_ev 2.133

PM7_Ionization_Energy_ev 9.478

PM7_Energy_Gap_ev 7.345

PM7_Global_Hardness_ev 3.6725

PM7_Global_Softness_ev 0.27229407760381213

PM7_Chemical_Potential_ev -5.8055

PM7_Electronigativity_ev 5.8055

PM7_Back_Donation_Energy_ev -0.918125

PM7_Electrophilicity_ev 4.588676684819605

OPENEYE_Name ~{N}-[2-(4-chloro-5,10-dioxo-pyrido[3,2-g]quinolin-6-yl)phenyl]-2,2,2-trifluoro-acetamide

SMILES c1ccc(c(c1)c2ccnc3c2C(=O)c4c(ccnc4C3=O)Cl)NC(=O)C(F)(F)F

Canonical_SMILES O=C(C(F)(F)F)Nc1ccccc1c1ccnc2c1C(=O)c1c(C2=O)nccc1Cl

InChI 1/C20H9ClF3N3O3/c21-11-6-8-26-16-14(11)17(28)13-10(5-7-25-15(13)18(16)29)9-3-1-2-4-12(9)27-19(30)20(22,23)24/h1-8H,(H,27,30)/f/h27H

InChI_3D 1S/C20H9ClF3N3O3/c21-11-6-8-26-16-14(11)17(28)13-10(5-7-25-15(13)18(16)29)9-3-1-2-4-12(9)27-19(30)20(22,23)24/h1-8H,(H,27,30)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,14,13,11,12,15,16,17,18,19,20,30,27,28,29,21,22,23,24,25,26/E:(22,23,24)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCCCNNNOOOFFFClHHHHHHHHH/rB:d1;s1;s2;;;d5;d6;d3;s5s9;d10;;d4s9;s6d12;s11;s12;s11s12;s15s16;;s19;s7d15;s8d16;s13s19;d17;d18;d19;s20;s20;s20;s14;s1;s2;s3;s4;s5;s6;s7;s8;s23;/rC:1.74,3.7579,0;.8768,4.2629,0;1.7399,2.7578,0;.0048,3.7629,0;;5.2154,.0028,0;0,-1.0056,0;5.2158,-1.0053,0;.8679,2.2578,0;.8679,.5078,0;1.7358,0,0;3.4735,.0022,0;-.0041,2.7578,0;4.3415,.5093,0;1.7371,-1.0056,0;3.4738,-1.0059,0;2.6012,.5067,0;2.6038,-1.5045,0;-1.7361,2.7629,0;-2.6036,2.2655,0;.8679,-1.5034,0;4.3422,-1.5069,0;-.8716,2.2604,0;2.5985,1.5067,0;2.6028,-2.5045,0;-1.7332,3.7629,0;-3.101,3.133,0;-2.1062,1.398,0;-3.4711,1.768,0;4.3398,1.5093,0;2.1737,4.0066,0;.879,4.7629,0;2.1725,2.5072,0;-.4267,4.0155,0;-.4337,.2487,0;5.6486,.2525,0;-.4327,-1.2562,0;5.6486,-1.2557,0;-.873,1.7604,0;

Duplicates CHEMBL109479

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109479.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109479.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109479.sdf

Formula	C₂₀H₉ClF₃N₃O₃
MW	431.76
InChIKey	FLQFEOXZDIDKQJ-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.67
logP	4.1462
PSA	89.02
MR	100.289
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.78838
PM7_Total_Energy_ev	-5684.93868
PM7_Electronic_Energy_ev	-42100.8148
PM7_Dipole_Debye	4.71302
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.478
PM7_LUMO_Energy_ev	-2.133
PM7_COSMO_Area_square_ang	364
PM7_COSMO_Volue_cubic_ang	438.81
PM7_Electron_Affinity_ev	2.133
PM7_Ionization_Energy_ev	9.478
PM7_Energy_Gap_ev	7.345
PM7_Global_Hardness_ev	3.6725
PM7_Global_Softness_ev	0.27229407760381213
PM7_Chemical_Potential_ev	-5.8055
PM7_Electronigativity_ev	5.8055
PM7_Back_Donation_Energy_ev	-0.918125
PM7_Electrophilicity_ev	4.588676684819605
OPENEYE_Name	~{N}-[2-(4-chloro-5,10-dioxo-pyrido[3,2-g]quinolin-6-yl)phenyl]-2,2,2-trifluoro-acetamide
SMILES	c1ccc(c(c1)c2ccnc3c2C(=O)c4c(ccnc4C3=O)Cl)NC(=O)C(F)(F)F
Canonical_SMILES	O=C(C(F)(F)F)Nc1ccccc1c1ccnc2c1C(=O)c1c(C2=O)nccc1Cl
InChI	1/C20H9ClF3N3O3/c21-11-6-8-26-16-14(11)17(28)13-10(5-7-25-15(13)18(16)29)9-3-1-2-4-12(9)27-19(30)20(22,23)24/h1-8H,(H,27,30)/f/h27H
InChI_3D	1S/C20H9ClF3N3O3/c21-11-6-8-26-16-14(11)17(28)13-10(5-7-25-15(13)18(16)29)9-3-1-2-4-12(9)27-19(30)20(22,23)24/h1-8H,(H,27,30)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,14,13,11,12,15,16,17,18,19,20,30,27,28,29,21,22,23,24,25,26/E:(22,23,24)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCCCNNNOOOFFFClHHHHHHHHH/rB:d1;s1;s2;;;d5;d6;d3;s5s9;d10;;d4s9;s6d12;s11;s12;s11s12;s15s16;;s19;s7d15;s8d16;s13s19;d17;d18;d19;s20;s20;s20;s14;s1;s2;s3;s4;s5;s6;s7;s8;s23;/rC:1.74,3.7579,0;.8768,4.2629,0;1.7399,2.7578,0;.0048,3.7629,0;;5.2154,.0028,0;0,-1.0056,0;5.2158,-1.0053,0;.8679,2.2578,0;.8679,.5078,0;1.7358,0,0;3.4735,.0022,0;-.0041,2.7578,0;4.3415,.5093,0;1.7371,-1.0056,0;3.4738,-1.0059,0;2.6012,.5067,0;2.6038,-1.5045,0;-1.7361,2.7629,0;-2.6036,2.2655,0;.8679,-1.5034,0;4.3422,-1.5069,0;-.8716,2.2604,0;2.5985,1.5067,0;2.6028,-2.5045,0;-1.7332,3.7629,0;-3.101,3.133,0;-2.1062,1.398,0;-3.4711,1.768,0;4.3398,1.5093,0;2.1737,4.0066,0;.879,4.7629,0;2.1725,2.5072,0;-.4267,4.0155,0;-.4337,.2487,0;5.6486,.2525,0;-.4327,-1.2562,0;5.6486,-1.2557,0;-.873,1.7604,0;
Duplicates	CHEMBL109479
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109479.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109479.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109479.sdf