CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109640_t0 (10367)

Formula C₂₀H₁₀F₃N₃O₄

MW 413.32

InChIKey AOLNSOSEKLYMGN-JJFURXLTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.54

logP 3.1984

PSA 109.25

MR 97.3017

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.56713

PM7_Total_Energy_ev -5726.82523

PM7_Electronic_Energy_ev -41862.46623

PM7_Dipole_Debye 5.13672

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.482

PM7_LUMO_Energy_ev -2.088

PM7_COSMO_Area_square_ang 362.64

PM7_COSMO_Volue_cubic_ang 425.13

PM7_Electron_Affinity_ev 2.088

PM7_Ionization_Energy_ev 9.482

PM7_Energy_Gap_ev 7.394

PM7_Global_Hardness_ev 3.697

PM7_Global_Softness_ev 0.2704895861509332

PM7_Chemical_Potential_ev -5.785

PM7_Electronigativity_ev 5.785

PM7_Back_Donation_Energy_ev -0.92425

PM7_Electrophilicity_ev 4.526132675142007

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

SMILES c1ccc(c(c1)c2ccnc3c2C(=O)c4ccc(nc4C3=O)O)NC(=O)C(F)(F)F

Canonical_SMILES Oc1ccc2c(n1)C(=O)c1c(C2=O)c(ccn1)c1ccccc1NC(=O)C(F)(F)F

InChI 1/C20H10F3N3O4/c21-20(22,23)19(30)25-12-4-2-1-3-9(12)10-7-8-24-16-14(10)17(28)11-5-6-13(27)26-15(11)18(16)29/h1-8H,(H,25,30)(H,26,27)/f/h25,27H

InChI_3D 1S/C20H10F3N3O4/c21-20(22,23)19(30)25-12-4-2-1-3-9(12)10-7-8-24-16-14(10)17(28)11-5-6-13(27)26-15(11)18(16)29/h1-8H,(H,25,30)(H,26,27)

AuxInfo 1/1/N:1,2,3,5,4,6,7,8,9,10,11,13,16,12,14,15,17,18,19,20,28,29,30,21,23,22,27,24,25,26/E:(21,22,23)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFHHHHHHHHHH/rB:d1;s1;;s2;d4;;d7;d3;s7s9;s4;d10;d5s9;d11;s12;s6;s11s12;s14s15;;s19;s8d15;s14d16;s13s19;d17;d18;d19;s16;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s23;s27;/rC:1.74,3.7579,0;.8768,4.2629,0;1.7399,2.7578,0;4.3415,.5093,0;.0048,3.7629,0;5.2154,.0028,0;;0,-1.0056,0;.8679,2.2578,0;.8679,.5078,0;3.4735,.0022,0;1.7358,0,0;-.0041,2.7578,0;3.4738,-1.0059,0;1.7371,-1.0056,0;5.2158,-1.0053,0;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;6.0813,-1.5062,0;-3.101,3.133,0;-2.1062,1.398,0;-3.4711,1.768,0;2.1737,4.0066,0;.879,4.7629,0;2.1725,2.5072,0;4.3406,1.0093,0;-.4267,4.0155,0;5.6486,.2525,0;-.4337,.2487,0;-.4327,-1.2562,0;-.873,1.7604,0;6.5146,-1.2566,0;

Duplicates CHEMBL109640_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109640_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109640_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109640_t0.sdf

Formula	C₂₀H₁₀F₃N₃O₄
MW	413.32
InChIKey	AOLNSOSEKLYMGN-JJFURXLTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.54
logP	3.1984
PSA	109.25
MR	97.3017
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.56713
PM7_Total_Energy_ev	-5726.82523
PM7_Electronic_Energy_ev	-41862.46623
PM7_Dipole_Debye	5.13672
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.482
PM7_LUMO_Energy_ev	-2.088
PM7_COSMO_Area_square_ang	362.64
PM7_COSMO_Volue_cubic_ang	425.13
PM7_Electron_Affinity_ev	2.088
PM7_Ionization_Energy_ev	9.482
PM7_Energy_Gap_ev	7.394
PM7_Global_Hardness_ev	3.697
PM7_Global_Softness_ev	0.2704895861509332
PM7_Chemical_Potential_ev	-5.785
PM7_Electronigativity_ev	5.785
PM7_Back_Donation_Energy_ev	-0.92425
PM7_Electrophilicity_ev	4.526132675142007
OPENEYE_Name	2,2,2-trifluoro-~{N}-[2-(2-hydroxy-5,10-dioxo-pyrido[3,2-g]quinolin-6-yl)phenyl]acetamide
SMILES	c1ccc(c(c1)c2ccnc3c2C(=O)c4ccc(nc4C3=O)O)NC(=O)C(F)(F)F
Canonical_SMILES	Oc1ccc2c(n1)C(=O)c1c(C2=O)c(ccn1)c1ccccc1NC(=O)C(F)(F)F
InChI	1/C20H10F3N3O4/c21-20(22,23)19(30)25-12-4-2-1-3-9(12)10-7-8-24-16-14(10)17(28)11-5-6-13(27)26-15(11)18(16)29/h1-8H,(H,25,30)(H,26,27)/f/h25,27H
InChI_3D	1S/C20H10F3N3O4/c21-20(22,23)19(30)25-12-4-2-1-3-9(12)10-7-8-24-16-14(10)17(28)11-5-6-13(27)26-15(11)18(16)29/h1-8H,(H,25,30)(H,26,27)
AuxInfo	1/1/N:1,2,3,5,4,6,7,8,9,10,11,13,16,12,14,15,17,18,19,20,28,29,30,21,23,22,27,24,25,26/E:(21,22,23)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFHHHHHHHHHH/rB:d1;s1;;s2;d4;;d7;d3;s7s9;s4;d10;d5s9;d11;s12;s6;s11s12;s14s15;;s19;s8d15;s14d16;s13s19;d17;d18;d19;s16;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s23;s27;/rC:1.74,3.7579,0;.8768,4.2629,0;1.7399,2.7578,0;4.3415,.5093,0;.0048,3.7629,0;5.2154,.0028,0;;0,-1.0056,0;.8679,2.2578,0;.8679,.5078,0;3.4735,.0022,0;1.7358,0,0;-.0041,2.7578,0;3.4738,-1.0059,0;1.7371,-1.0056,0;5.2158,-1.0053,0;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;6.0813,-1.5062,0;-3.101,3.133,0;-2.1062,1.398,0;-3.4711,1.768,0;2.1737,4.0066,0;.879,4.7629,0;2.1725,2.5072,0;4.3406,1.0093,0;-.4267,4.0155,0;5.6486,.2525,0;-.4337,.2487,0;-.4327,-1.2562,0;-.873,1.7604,0;6.5146,-1.2566,0;
Duplicates	CHEMBL109640_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109640_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109640_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109640_t0.sdf