CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198693 (2541616)

Formula C₁₆H₁₀BrFN₂O₄

MW 393.17

InChIKey YNZWCPYUXJWVHY-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 3.175

PSA 81.42

MR 88.0178

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.7633

PM7_Total_Energy_ev -4340.85995

PM7_Electronic_Energy_ev -29137.61337

PM7_Dipole_Debye 3.19059

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.448

PM7_LUMO_Energy_ev -1.291

PM7_COSMO_Area_square_ang 334.77

PM7_COSMO_Volue_cubic_ang 370.4

PM7_Electron_Affinity_ev 1.291

PM7_Ionization_Energy_ev 9.448

PM7_Energy_Gap_ev 8.157

PM7_Global_Hardness_ev 4.0785

PM7_Global_Softness_ev 0.245188181929631

PM7_Chemical_Potential_ev -5.3695

PM7_Electronigativity_ev 5.3695

PM7_Back_Donation_Energy_ev -1.019625

PM7_Electrophilicity_ev 3.5345752421233296

OPENEYE_Name 2-[3-(4-bromophenoxy)-7-fluoro-2-oxo-quinoxalin-1-yl]acetic acid

SMILES c1cc(cc2c1nc(c(=O)n2CC(=O)O)Oc3ccc(cc3)Br)F

Canonical_SMILES Brc1ccc(cc1)Oc1nc2ccc(cc2n(c1=O)CC(=O)O)F

InChI 1/C16H10BrFN2O4/c17-9-1-4-11(5-2-9)24-15-16(23)20(8-14(21)22)13-7-10(18)3-6-12(13)19-15/h1-7H,8H2,(H,21,22)/f/h21H

InChI_3D 1S/C16H10BrFN2O4/c17-9-1-4-11(5-2-9)24-15-16(23)20(8-14(21)22)13-7-10(18)3-6-12(13)19-15/h1-7H,8H2,(H,21,22)

AuxInfo 1/1/N:5,6,4,2,3,1,7,16,12,11,10,8,9,15,13,14,24,23,17,18,20,21,19,22/E:(1,2)(4,5)(21,22)/F:5,6,4,2,3,1,7,16,12,11,10,8,9,15,13,14,24,23,17,18,21,20,19,22/E:(1,2)(4,5)/rA:34nCCCCCCCCCCCCCCCCNNOOOOFBrHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s7d8;s2d3;s4d7;s5d6;;s13;;s15;s8d13;s9s14s16;d14;d15;s15;s10s13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s21;/rC:.8679,-.4978,0;5.2081,-1.9955,0;3.4731,-1.9953,0;;5.208,-3.0007,0;3.473,-3.0005,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;4.3407,-1.4979,0;0,1.0057,0;4.3404,-3.5083,0;3.4748,.0022,0;3.4735,1.0079,0;2.5959,3.5124,0;2.5985,2.5124,0;2.6038,-.4989,0;2.6012,1.5124,0;4.3394,1.5081,0;3.4605,4.0147,0;1.7285,4.0101,0;4.3408,-.4979,0;-.8675,1.5032,0;4.3403,-4.5083,0;.8677,-.9978,0;5.6408,-1.7449,0;3.0405,-1.7446,0;-.4327,-.2506,0;5.6417,-3.2495,0;3.0392,-3.2492,0;.8679,2.0135,0;3.0985,2.5137,0;2.0985,2.5111,0;1.7272,4.5101,0;

Duplicates CHEMBL5198693

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198693.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198693.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198693.sdf

Formula	C₁₆H₁₀BrFN₂O₄
MW	393.17
InChIKey	YNZWCPYUXJWVHY-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	3.175
PSA	81.42
MR	88.0178
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.7633
PM7_Total_Energy_ev	-4340.85995
PM7_Electronic_Energy_ev	-29137.61337
PM7_Dipole_Debye	3.19059
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.448
PM7_LUMO_Energy_ev	-1.291
PM7_COSMO_Area_square_ang	334.77
PM7_COSMO_Volue_cubic_ang	370.4
PM7_Electron_Affinity_ev	1.291
PM7_Ionization_Energy_ev	9.448
PM7_Energy_Gap_ev	8.157
PM7_Global_Hardness_ev	4.0785
PM7_Global_Softness_ev	0.245188181929631
PM7_Chemical_Potential_ev	-5.3695
PM7_Electronigativity_ev	5.3695
PM7_Back_Donation_Energy_ev	-1.019625
PM7_Electrophilicity_ev	3.5345752421233296
OPENEYE_Name	2-[3-(4-bromophenoxy)-7-fluoro-2-oxo-quinoxalin-1-yl]acetic acid
SMILES	c1cc(cc2c1nc(c(=O)n2CC(=O)O)Oc3ccc(cc3)Br)F
Canonical_SMILES	Brc1ccc(cc1)Oc1nc2ccc(cc2n(c1=O)CC(=O)O)F
InChI	1/C16H10BrFN2O4/c17-9-1-4-11(5-2-9)24-15-16(23)20(8-14(21)22)13-7-10(18)3-6-12(13)19-15/h1-7H,8H2,(H,21,22)/f/h21H
InChI_3D	1S/C16H10BrFN2O4/c17-9-1-4-11(5-2-9)24-15-16(23)20(8-14(21)22)13-7-10(18)3-6-12(13)19-15/h1-7H,8H2,(H,21,22)
AuxInfo	1/1/N:5,6,4,2,3,1,7,16,12,11,10,8,9,15,13,14,24,23,17,18,20,21,19,22/E:(1,2)(4,5)(21,22)/F:5,6,4,2,3,1,7,16,12,11,10,8,9,15,13,14,24,23,17,18,21,20,19,22/E:(1,2)(4,5)/rA:34nCCCCCCCCCCCCCCCCNNOOOOFBrHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s7d8;s2d3;s4d7;s5d6;;s13;;s15;s8d13;s9s14s16;d14;d15;s15;s10s13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s21;/rC:.8679,-.4978,0;5.2081,-1.9955,0;3.4731,-1.9953,0;;5.208,-3.0007,0;3.473,-3.0005,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;4.3407,-1.4979,0;0,1.0057,0;4.3404,-3.5083,0;3.4748,.0022,0;3.4735,1.0079,0;2.5959,3.5124,0;2.5985,2.5124,0;2.6038,-.4989,0;2.6012,1.5124,0;4.3394,1.5081,0;3.4605,4.0147,0;1.7285,4.0101,0;4.3408,-.4979,0;-.8675,1.5032,0;4.3403,-4.5083,0;.8677,-.9978,0;5.6408,-1.7449,0;3.0405,-1.7446,0;-.4327,-.2506,0;5.6417,-3.2495,0;3.0392,-3.2492,0;.8679,2.0135,0;3.0985,2.5137,0;2.0985,2.5111,0;1.7272,4.5101,0;
Duplicates	CHEMBL5198693
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198693.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198693.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198693.sdf