CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111845_t0 (12935)

Formula C₂₀H₉F₃N₄O₅

MW 442.31

InChIKey RFSJCVJLNACMNQ-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.35

logP 3.8156

PSA 138.68

MR 102.52

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.48544

PM7_Total_Energy_ev -6191.44212

PM7_Electronic_Energy_ev -47088.50496

PM7_Dipole_Debye 3.91335

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.506

PM7_LUMO_Energy_ev -2.413

PM7_COSMO_Area_square_ang 374.14

PM7_COSMO_Volue_cubic_ang 450.58

PM7_Electron_Affinity_ev 2.413

PM7_Ionization_Energy_ev 9.506

PM7_Energy_Gap_ev 7.093

PM7_Global_Hardness_ev 3.5465

PM7_Global_Softness_ev 0.28196813760045114

PM7_Chemical_Potential_ev -5.9595

PM7_Electronigativity_ev 5.9595

PM7_Back_Donation_Energy_ev -0.886625

PM7_Electrophilicity_ev 5.0071394684900605

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

SMILES c1ccc(c(c1)c2ccnc3c2C(=O)c4c(ccnc4C3=O)[N+](=O)[O-])NC(=O)C(F)(F)F

Canonical_SMILES O=C(C(F)(F)F)Nc1ccccc1c1ccnc2c1C(=O)c1c(C2=O)nccc1[N](=O)O

InChI 1/C20H9F3N4O5/c21-20(22,23)19(30)26-11-4-2-1-3-9(11)10-5-7-24-15-13(10)17(28)14-12(27(31)32)6-8-25-16(14)18(15)29/h1-8H,(H,26,30)/f/h26H

InChI_3D 1S/C20H10F3N4O5/c21-20(22,23)19(30)26-11-4-2-1-3-9(11)10-5-7-24-15-13(10)17(28)14-12(27(31)32)6-8-25-16(14)18(15)29/h1-8H,(H,26,30)(H,31,32)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,13,14,11,12,15,16,17,18,19,20,30,31,32,21,22,23,24,26,27,28,25,29/E:(21,22,23)(31,32)/F:m/E:m/CRV:27.5/rA:41nCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOFFFHHHHHHHHH/rB:d1;s1;s2;;;d5;d6;d3;s5s9;d10;;d4s9;s6d12;s11;s12;s11s12;s15s16;;s19;s7d15;s8d16;s13s19;s14;s24;d17;d18;d19;d24;s20;s20;s20;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;4.3398,1.5093,0;3.4729,2.0078,0;2.5985,1.5067,0;2.6028,-2.5045,0;-1.7332,3.7629,0;5.2049,2.0108,0;-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;-.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 CHEMBL111845_t0;CHEMBL111845_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111845_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111845_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111845_t0.sdf

Formula	C₂₀H₉F₃N₄O₅
MW	442.31
InChIKey	RFSJCVJLNACMNQ-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.35
logP	3.8156
PSA	138.68
MR	102.52
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.48544
PM7_Total_Energy_ev	-6191.44212
PM7_Electronic_Energy_ev	-47088.50496
PM7_Dipole_Debye	3.91335
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.506
PM7_LUMO_Energy_ev	-2.413
PM7_COSMO_Area_square_ang	374.14
PM7_COSMO_Volue_cubic_ang	450.58
PM7_Electron_Affinity_ev	2.413
PM7_Ionization_Energy_ev	9.506
PM7_Energy_Gap_ev	7.093
PM7_Global_Hardness_ev	3.5465
PM7_Global_Softness_ev	0.28196813760045114
PM7_Chemical_Potential_ev	-5.9595
PM7_Electronigativity_ev	5.9595
PM7_Back_Donation_Energy_ev	-0.886625
PM7_Electrophilicity_ev	5.0071394684900605
OPENEYE_Name	2,2,2-trifluoro-~{N}-[2-(4-nitro-5,10-dioxo-pyrido[3,2-g]quinolin-6-yl)phenyl]acetamide
SMILES	c1ccc(c(c1)c2ccnc3c2C(=O)c4c(ccnc4C3=O)[N+](=O)[O-])NC(=O)C(F)(F)F
Canonical_SMILES	O=C(C(F)(F)F)Nc1ccccc1c1ccnc2c1C(=O)c1c(C2=O)nccc1[N](=O)O
InChI	1/C20H9F3N4O5/c21-20(22,23)19(30)26-11-4-2-1-3-9(11)10-5-7-24-15-13(10)17(28)14-12(27(31)32)6-8-25-16(14)18(15)29/h1-8H,(H,26,30)/f/h26H
InChI_3D	1S/C20H10F3N4O5/c21-20(22,23)19(30)26-11-4-2-1-3-9(11)10-5-7-24-15-13(10)17(28)14-12(27(31)32)6-8-25-16(14)18(15)29/h1-8H,(H,26,30)(H,31,32)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,13,14,11,12,15,16,17,18,19,20,30,31,32,21,22,23,24,26,27,28,25,29/E:(21,22,23)(31,32)/F:m/E:m/CRV:27.5/rA:41nCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOFFFHHHHHHHHH/rB:d1;s1;s2;;;d5;d6;d3;s5s9;d10;;d4s9;s6d12;s11;s12;s11s12;s15s16;;s19;s7d15;s8d16;s13s19;s14;s24;d17;d18;d19;d24;s20;s20;s20;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;4.3398,1.5093,0;3.4729,2.0078,0;2.5985,1.5067,0;2.6028,-2.5045,0;-1.7332,3.7629,0;5.2049,2.0108,0;-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;-.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	CHEMBL111845_t0;CHEMBL111845_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111845_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111845_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111845_t0.sdf