CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188364 (2530343)

Formula C₁₆H₁₀Br₂N₂O₄

MW 454.07

InChIKey VMTFIBFVLWLJCF-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 3.45

logP 3.7984

PSA 81.42

MR 95.7598

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.80392

PM7_Total_Energy_ev -4097.57291

PM7_Electronic_Energy_ev -28622.46589

PM7_Dipole_Debye 4.27188

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.328

PM7_LUMO_Energy_ev -1.337

PM7_COSMO_Area_square_ang 352.03

PM7_COSMO_Volue_cubic_ang 391.71

PM7_Electron_Affinity_ev 1.337

PM7_Ionization_Energy_ev 9.328

PM7_Energy_Gap_ev 7.991

PM7_Global_Hardness_ev 3.9955

PM7_Global_Softness_ev 0.25028156676260793

PM7_Chemical_Potential_ev -5.3325

PM7_Electronigativity_ev 5.3325

PM7_Back_Donation_Energy_ev -0.998875

PM7_Electrophilicity_ev 3.558447785008134

OPENEYE_Name 2-[6-bromo-3-(4-bromophenoxy)-2-oxo-quinoxalin-1-yl]acetic acid

SMILES c1cc(cc2c1n(c(=O)c(n2)Oc3ccc(cc3)Br)CC(=O)O)Br

Canonical_SMILES Brc1ccc(cc1)Oc1nc2cc(Br)ccc2n(c1=O)CC(=O)O

InChI 1/C16H10Br2N2O4/c17-9-1-4-11(5-2-9)24-15-16(23)20(8-14(21)22)13-6-3-10(18)7-12(13)19-15/h1-7H,8H2,(H,21,22)/f/h21H

InChI_3D 1S/C16H10Br2N2O4/c17-9-1-4-11(5-2-9)24-15-16(23)20(8-14(21)22)13-6-3-10(18)7-12(13)19-15/h1-7H,8H2,(H,21,22)

AuxInfo 1/1/N:5,6,4,2,3,1,7,16,11,12,10,8,9,15,13,14,23,24,17,18,20,21,19,22/E:(1,2)(4,5)(21,22)/F:5,6,4,2,3,1,7,16,11,12,10,8,9,15,13,14,23,24,17,18,21,20,19,22/E:(1,2)(4,5)/rA:34nCCCCCCCCCCCCCCCCNNOOOOBrBrHHHHHHHHHH/rB:;;d1;d2;s3;;s7;s1d8;s2d3;s5d6;s4d7;;s13;;s15;s8d13;s9s14s16;d14;d15;s15;s10s13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s21;/rC:.8679,.5078,0;5.2081,-3.0012,0;3.4731,-3.001,0;;5.208,-4.0064,0;3.473,-4.0062,0;.8679,-1.5035,0;1.7371,-1.0057,0;1.7358,0,0;4.3406,-2.5036,0;4.3404,-4.514,0;0,-1.0057,0;3.4748,-1.0035,0;3.4735,.0022,0;2.5959,2.5067,0;2.5985,1.5067,0;2.6038,-1.5046,0;2.6012,.5067,0;4.3394,.5024,0;3.4605,3.009,0;1.7285,3.0044,0;4.3408,-1.5036,0;4.3403,-5.514,0;-.8653,-1.5069,0;.8679,1.0078,0;5.6408,-2.7506,0;3.0405,-2.7503,0;-.4337,.2487,0;5.6417,-4.2552,0;3.0392,-4.2549,0;.8677,-2.0035,0;3.0985,1.508,0;2.0985,1.5054,0;1.7272,3.5044,0;

Duplicates CHEMBL5188364

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188364.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188364.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188364.sdf

Formula	C₁₆H₁₀Br₂N₂O₄
MW	454.07
InChIKey	VMTFIBFVLWLJCF-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	3.45
logP	3.7984
PSA	81.42
MR	95.7598
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.80392
PM7_Total_Energy_ev	-4097.57291
PM7_Electronic_Energy_ev	-28622.46589
PM7_Dipole_Debye	4.27188
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.328
PM7_LUMO_Energy_ev	-1.337
PM7_COSMO_Area_square_ang	352.03
PM7_COSMO_Volue_cubic_ang	391.71
PM7_Electron_Affinity_ev	1.337
PM7_Ionization_Energy_ev	9.328
PM7_Energy_Gap_ev	7.991
PM7_Global_Hardness_ev	3.9955
PM7_Global_Softness_ev	0.25028156676260793
PM7_Chemical_Potential_ev	-5.3325
PM7_Electronigativity_ev	5.3325
PM7_Back_Donation_Energy_ev	-0.998875
PM7_Electrophilicity_ev	3.558447785008134
OPENEYE_Name	2-[6-bromo-3-(4-bromophenoxy)-2-oxo-quinoxalin-1-yl]acetic acid
SMILES	c1cc(cc2c1n(c(=O)c(n2)Oc3ccc(cc3)Br)CC(=O)O)Br
Canonical_SMILES	Brc1ccc(cc1)Oc1nc2cc(Br)ccc2n(c1=O)CC(=O)O
InChI	1/C16H10Br2N2O4/c17-9-1-4-11(5-2-9)24-15-16(23)20(8-14(21)22)13-6-3-10(18)7-12(13)19-15/h1-7H,8H2,(H,21,22)/f/h21H
InChI_3D	1S/C16H10Br2N2O4/c17-9-1-4-11(5-2-9)24-15-16(23)20(8-14(21)22)13-6-3-10(18)7-12(13)19-15/h1-7H,8H2,(H,21,22)
AuxInfo	1/1/N:5,6,4,2,3,1,7,16,11,12,10,8,9,15,13,14,23,24,17,18,20,21,19,22/E:(1,2)(4,5)(21,22)/F:5,6,4,2,3,1,7,16,11,12,10,8,9,15,13,14,23,24,17,18,21,20,19,22/E:(1,2)(4,5)/rA:34nCCCCCCCCCCCCCCCCNNOOOOBrBrHHHHHHHHHH/rB:;;d1;d2;s3;;s7;s1d8;s2d3;s5d6;s4d7;;s13;;s15;s8d13;s9s14s16;d14;d15;s15;s10s13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s21;/rC:.8679,.5078,0;5.2081,-3.0012,0;3.4731,-3.001,0;;5.208,-4.0064,0;3.473,-4.0062,0;.8679,-1.5035,0;1.7371,-1.0057,0;1.7358,0,0;4.3406,-2.5036,0;4.3404,-4.514,0;0,-1.0057,0;3.4748,-1.0035,0;3.4735,.0022,0;2.5959,2.5067,0;2.5985,1.5067,0;2.6038,-1.5046,0;2.6012,.5067,0;4.3394,.5024,0;3.4605,3.009,0;1.7285,3.0044,0;4.3408,-1.5036,0;4.3403,-5.514,0;-.8653,-1.5069,0;.8679,1.0078,0;5.6408,-2.7506,0;3.0405,-2.7503,0;-.4337,.2487,0;5.6417,-4.2552,0;3.0392,-4.2549,0;.8677,-2.0035,0;3.0985,1.508,0;2.0985,1.5054,0;1.7272,3.5044,0;
Duplicates	CHEMBL5188364
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188364.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188364.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188364.sdf