CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110742 (11626)

Formula C₂₀H₁₀F₃N₃O₃

MW 397.32

InChIKey MNBDHAXJFRIQPS-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 29

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 2.05

logP 3.4928

PSA 89.02

MR 95.2787

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.2554

PM7_Total_Energy_ev -5431.53535

PM7_Electronic_Energy_ev -39479.79059

PM7_Dipole_Debye 4.42195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.463

PM7_LUMO_Energy_ev -2.065

PM7_COSMO_Area_square_ang 352.69

PM7_COSMO_Volue_cubic_ang 411.51

PM7_Electron_Affinity_ev 2.065

PM7_Ionization_Energy_ev 9.463

PM7_Energy_Gap_ev 7.398

PM7_Global_Hardness_ev 3.699

PM7_Global_Softness_ev 0.2703433360367667

PM7_Chemical_Potential_ev -5.764

PM7_Electronigativity_ev 5.764

PM7_Back_Donation_Energy_ev -0.92475

PM7_Electrophilicity_ev 4.490902406055691

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

SMILES c1ccc(c(c1)c2ccnc3c2C(=O)c4cccnc4C3=O)NC(=O)C(F)(F)F

Canonical_SMILES O=C(C(F)(F)F)Nc1ccccc1c1ccnc2c1C(=O)c1cccnc1C2=O

InChI 1/C20H10F3N3O3/c21-20(22,23)19(29)26-13-6-2-1-4-10(13)11-7-9-25-16-14(11)17(27)12-5-3-8-24-15(12)18(16)28/h1-9H,(H,26,29)/f/h26H

InChI_3D 1S/C20H10F3N3O3/c21-20(22,23)19(29)26-13-6-2-1-4-10(13)11-7-9-25-16-14(11)17(27)12-5-3-8-24-15(12)18(16)28/h1-9H,(H,26,29)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,14,13,15,16,17,18,19,20,27,28,29,21,22,23,24,25,26/E:(21,22,23)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCCCNNNOOOFFFHHHHHHHHHH/rB:d1;;s1;d3;s2;;s3;d7;d4;s7s10;s5;d11;d6s10;d12;s13;s12s13;s15s16;;s19;d8s15;s9d16;s14s19;d17;d18;d19;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s23;/rC:3.4638,3.7578,0;4.3261,4.2644,0;;3.4656,2.7578,0;.8679,.5078,0;5.1989,3.7659,0;5.2154,.0028,0;0,-1.0056,0;5.2158,-1.0053,0;4.3385,2.2593,0;4.3415,.5093,0;1.7358,0,0;3.4735,.0022,0;5.2096,2.7608,0;1.7371,-1.0056,0;3.4738,-1.0059,0;2.6012,.5067,0;2.6038,-1.5045,0;6.9416,2.7689,0;7.81,2.273,0;.8679,-1.5034,0;4.3422,-1.5069,0;6.0779,2.2649,0;2.5985,1.5067,0;2.6028,-2.5045,0;6.9369,3.7689,0;8.3059,3.1413,0;7.314,1.4046,0;8.6783,1.777,0;3.0296,4.0058,0;4.323,4.7644,0;-.4337,.2487,0;3.0334,2.5064,0;.8679,1.0078,0;5.63,4.0192,0;5.6486,.2525,0;-.4327,-1.2562,0;5.6486,-1.2557,0;6.0803,1.7649,0;

Duplicates CHEMBL110742

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110742.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110742.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110742.sdf

Formula	C₂₀H₁₀F₃N₃O₃
MW	397.32
InChIKey	MNBDHAXJFRIQPS-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	29
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	2.05
logP	3.4928
PSA	89.02
MR	95.2787
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.2554
PM7_Total_Energy_ev	-5431.53535
PM7_Electronic_Energy_ev	-39479.79059
PM7_Dipole_Debye	4.42195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.463
PM7_LUMO_Energy_ev	-2.065
PM7_COSMO_Area_square_ang	352.69
PM7_COSMO_Volue_cubic_ang	411.51
PM7_Electron_Affinity_ev	2.065
PM7_Ionization_Energy_ev	9.463
PM7_Energy_Gap_ev	7.398
PM7_Global_Hardness_ev	3.699
PM7_Global_Softness_ev	0.2703433360367667
PM7_Chemical_Potential_ev	-5.764
PM7_Electronigativity_ev	5.764
PM7_Back_Donation_Energy_ev	-0.92475
PM7_Electrophilicity_ev	4.490902406055691
OPENEYE_Name	~{N}-[2-(5,10-dioxopyrido[3,2-g]quinolin-4-yl)phenyl]-2,2,2-trifluoro-acetamide
SMILES	c1ccc(c(c1)c2ccnc3c2C(=O)c4cccnc4C3=O)NC(=O)C(F)(F)F
Canonical_SMILES	O=C(C(F)(F)F)Nc1ccccc1c1ccnc2c1C(=O)c1cccnc1C2=O
InChI	1/C20H10F3N3O3/c21-20(22,23)19(29)26-13-6-2-1-4-10(13)11-7-9-25-16-14(11)17(27)12-5-3-8-24-15(12)18(16)28/h1-9H,(H,26,29)/f/h26H
InChI_3D	1S/C20H10F3N3O3/c21-20(22,23)19(29)26-13-6-2-1-4-10(13)11-7-9-25-16-14(11)17(27)12-5-3-8-24-15(12)18(16)28/h1-9H,(H,26,29)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,14,13,15,16,17,18,19,20,27,28,29,21,22,23,24,25,26/E:(21,22,23)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCCCNNNOOOFFFHHHHHHHHHH/rB:d1;;s1;d3;s2;;s3;d7;d4;s7s10;s5;d11;d6s10;d12;s13;s12s13;s15s16;;s19;d8s15;s9d16;s14s19;d17;d18;d19;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s23;/rC:3.4638,3.7578,0;4.3261,4.2644,0;;3.4656,2.7578,0;.8679,.5078,0;5.1989,3.7659,0;5.2154,.0028,0;0,-1.0056,0;5.2158,-1.0053,0;4.3385,2.2593,0;4.3415,.5093,0;1.7358,0,0;3.4735,.0022,0;5.2096,2.7608,0;1.7371,-1.0056,0;3.4738,-1.0059,0;2.6012,.5067,0;2.6038,-1.5045,0;6.9416,2.7689,0;7.81,2.273,0;.8679,-1.5034,0;4.3422,-1.5069,0;6.0779,2.2649,0;2.5985,1.5067,0;2.6028,-2.5045,0;6.9369,3.7689,0;8.3059,3.1413,0;7.314,1.4046,0;8.6783,1.777,0;3.0296,4.0058,0;4.323,4.7644,0;-.4337,.2487,0;3.0334,2.5064,0;.8679,1.0078,0;5.63,4.0192,0;5.6486,.2525,0;-.4327,-1.2562,0;5.6486,-1.2557,0;6.0803,1.7649,0;
Duplicates	CHEMBL110742
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110742.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110742.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110742.sdf