CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188746 (2530740)

Formula C₁₆H₉BrF₂N₂O₄

MW 411.16

InChIKey DQMUVGLMBPAQEV-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 25

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 2.93

logP 3.3141

PSA 81.42

MR 87.9758

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.14169

PM7_Total_Energy_ev -4792.90947

PM7_Electronic_Energy_ev -31979.67886

PM7_Dipole_Debye 3.29563

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.429

PM7_LUMO_Energy_ev -1.298

PM7_COSMO_Area_square_ang 337.37

PM7_COSMO_Volue_cubic_ang 379.37

PM7_Electron_Affinity_ev 1.298

PM7_Ionization_Energy_ev 9.429

PM7_Energy_Gap_ev 8.131

PM7_Global_Hardness_ev 4.0655

PM7_Global_Softness_ev 0.24597220514081908

PM7_Chemical_Potential_ev -5.3635

PM7_Electronigativity_ev 5.3635

PM7_Back_Donation_Energy_ev -1.016375

PM7_Electrophilicity_ev 3.5379574775550364

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

SMILES c1cc(cc2c1nc(c(=O)n2CC(=O)O)Oc3ccc(cc3F)Br)F

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

InChI 1/C16H9BrF2N2O4/c17-8-1-4-13(10(19)5-8)25-15-16(24)21(7-14(22)23)12-6-9(18)2-3-11(12)20-15/h1-6H,7H2,(H,22,23)/f/h22H

InChI_3D 1S/C16H9BrF2N2O4/c17-8-1-4-13(10(19)5-8)25-15-16(24)21(7-14(22)23)12-6-9(18)2-3-11(12)20-15/h1-6H,7H2,(H,22,23)

AuxInfo 1/1/N:4,3,1,2,6,5,16,12,10,11,7,8,9,15,13,14,25,23,24,17,18,20,21,19,22/E:(22,23)/F:4,3,1,2,6,5,16,12,10,11,7,8,9,15,13,14,25,23,24,17,18,21,20,19,22/rA:34nCCCCCCCCCCCCCCCCNNOOOOFFBrHHHHHHHHH/rB:;d1;d2;;;s1;s5d7;s2;s3d5;s6d9;s4d6;;s13;;s15;s7d13;s8s14s16;d14;d15;s15;s9s13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s16;s16;s21;/rC:.8679,-.4978,0;5.2081,-1.9955,0;;5.208,-3.0007,0;.8679,1.5135,0;3.473,-3.0005,0;1.7371,0,0;1.7358,1.0057,0;4.3407,-1.4979,0;0,1.0057,0;3.4731,-1.9953,0;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;2.6079,-1.4939,0;4.3403,-4.5083,0;.8677,-.9978,0;5.6408,-1.7449,0;-.4327,-.2506,0;5.6417,-3.2495,0;.8679,2.0135,0;3.0392,-3.2492,0;3.0985,2.5137,0;2.0985,2.5111,0;1.7272,4.5101,0;

Duplicates CHEMBL5188746

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188746.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188746.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188746.sdf

Formula	C₁₆H₉BrF₂N₂O₄
MW	411.16
InChIKey	DQMUVGLMBPAQEV-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	25
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	2.93
logP	3.3141
PSA	81.42
MR	87.9758
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.14169
PM7_Total_Energy_ev	-4792.90947
PM7_Electronic_Energy_ev	-31979.67886
PM7_Dipole_Debye	3.29563
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.429
PM7_LUMO_Energy_ev	-1.298
PM7_COSMO_Area_square_ang	337.37
PM7_COSMO_Volue_cubic_ang	379.37
PM7_Electron_Affinity_ev	1.298
PM7_Ionization_Energy_ev	9.429
PM7_Energy_Gap_ev	8.131
PM7_Global_Hardness_ev	4.0655
PM7_Global_Softness_ev	0.24597220514081908
PM7_Chemical_Potential_ev	-5.3635
PM7_Electronigativity_ev	5.3635
PM7_Back_Donation_Energy_ev	-1.016375
PM7_Electrophilicity_ev	3.5379574775550364
OPENEYE_Name	2-[3-(4-bromo-2-fluoro-phenoxy)-7-fluoro-2-oxo-quinoxalin-1-yl]acetic acid
SMILES	c1cc(cc2c1nc(c(=O)n2CC(=O)O)Oc3ccc(cc3F)Br)F
Canonical_SMILES	Brc1ccc(c(c1)F)Oc1nc2ccc(cc2n(c1=O)CC(=O)O)F
InChI	1/C16H9BrF2N2O4/c17-8-1-4-13(10(19)5-8)25-15-16(24)21(7-14(22)23)12-6-9(18)2-3-11(12)20-15/h1-6H,7H2,(H,22,23)/f/h22H
InChI_3D	1S/C16H9BrF2N2O4/c17-8-1-4-13(10(19)5-8)25-15-16(24)21(7-14(22)23)12-6-9(18)2-3-11(12)20-15/h1-6H,7H2,(H,22,23)
AuxInfo	1/1/N:4,3,1,2,6,5,16,12,10,11,7,8,9,15,13,14,25,23,24,17,18,20,21,19,22/E:(22,23)/F:4,3,1,2,6,5,16,12,10,11,7,8,9,15,13,14,25,23,24,17,18,21,20,19,22/rA:34nCCCCCCCCCCCCCCCCNNOOOOFFBrHHHHHHHHH/rB:;d1;d2;;;s1;s5d7;s2;s3d5;s6d9;s4d6;;s13;;s15;s7d13;s8s14s16;d14;d15;s15;s9s13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s16;s16;s21;/rC:.8679,-.4978,0;5.2081,-1.9955,0;;5.208,-3.0007,0;.8679,1.5135,0;3.473,-3.0005,0;1.7371,0,0;1.7358,1.0057,0;4.3407,-1.4979,0;0,1.0057,0;3.4731,-1.9953,0;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;2.6079,-1.4939,0;4.3403,-4.5083,0;.8677,-.9978,0;5.6408,-1.7449,0;-.4327,-.2506,0;5.6417,-3.2495,0;.8679,2.0135,0;3.0392,-3.2492,0;3.0985,2.5137,0;2.0985,2.5111,0;1.7272,4.5101,0;
Duplicates	CHEMBL5188746
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188746.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188746.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188746.sdf