CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191053 (2533326)

Formula C₁₅H₁₁BrN₄O

MW 343.18

InChIKey TVQKFASFJUOCQS-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.32

logP 3.421

PSA 67.77

MR 84.2132

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.33782

PM7_Total_Energy_ev -3252.50233

PM7_Electronic_Energy_ev -21874.35496

PM7_Dipole_Debye 4.77368

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.662

PM7_LUMO_Energy_ev -1.502

PM7_COSMO_Area_square_ang 308.77

PM7_COSMO_Volue_cubic_ang 333.24

PM7_Electron_Affinity_ev 1.502

PM7_Ionization_Energy_ev 8.662

PM7_Energy_Gap_ev 7.16

PM7_Global_Hardness_ev 3.58

PM7_Global_Softness_ev 0.27932960893854747

PM7_Chemical_Potential_ev -5.082

PM7_Electronigativity_ev 5.082

PM7_Back_Donation_Energy_ev -0.895

PM7_Electrophilicity_ev 3.6070843575418996

OPENEYE_Name ~{N}-(5-bromo-8-quinolyl)-5-methyl-pyrazine-2-carboxamide

SMILES c1cc2c(c(ccc2Br)NC(=O)c3cnc(cn3)C)nc1

Canonical_SMILES Cc1cnc(cn1)C(=O)Nc1ccc(c2c1nccc2)Br

InChI 1/C15H11BrN4O/c1-9-7-19-13(8-18-9)15(21)20-12-5-4-11(16)10-3-2-6-17-14(10)12/h2-8H,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C15H11BrN4O/c1-9-7-19-13(8-18-9)15(21)20-12-5-4-11(16)10-3-2-6-17-14(10)12/h2-8H,1H3,(H,20,21)

AuxInfo 1/1/N:15,1,2,4,3,5,7,6,13,8,11,10,12,9,14,21,16,18,17,19,20/F:m/rA:32nCCCCCCCCCCCCCCCNNNNOBrHHHHHHHHHHH/rB:d1;;d3;s1;;;s2;s8;s3d9;s4d8;d6;s7;s12;s13;d5s9;d7s12;s6d13;s10s14;d14;s11;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s19;/rC:3.4805,-.0073,0;2.6039,-.5053,0;0,1.0089,0;;3.4848,1.0014,0;.8744,5.2723,0;-.8648,6.2697,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;.0047,4.7685,0;.0049,6.7734,0;.0047,3.7685,0;.0007,7.7734,0;2.6125,1.5125,0;-.8607,5.2697,0;.8788,6.2772,0;.8707,3.2685,0;-.8614,3.2685,0;.8718,-1.4993,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4338,1.2576,0;-.4326,-.2506,0;3.9191,1.2491,0;1.3071,5.0216,0;-1.2985,6.5185,0;.5007,7.7756,0;-.4993,7.7713,0;-.0015,8.2734,0;1.3037,3.5185,0;

Duplicates CHEMBL5191053

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191053.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191053.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191053.sdf

Formula	C₁₅H₁₁BrN₄O
MW	343.18
InChIKey	TVQKFASFJUOCQS-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.32
logP	3.421
PSA	67.77
MR	84.2132
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.33782
PM7_Total_Energy_ev	-3252.50233
PM7_Electronic_Energy_ev	-21874.35496
PM7_Dipole_Debye	4.77368
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.662
PM7_LUMO_Energy_ev	-1.502
PM7_COSMO_Area_square_ang	308.77
PM7_COSMO_Volue_cubic_ang	333.24
PM7_Electron_Affinity_ev	1.502
PM7_Ionization_Energy_ev	8.662
PM7_Energy_Gap_ev	7.16
PM7_Global_Hardness_ev	3.58
PM7_Global_Softness_ev	0.27932960893854747
PM7_Chemical_Potential_ev	-5.082
PM7_Electronigativity_ev	5.082
PM7_Back_Donation_Energy_ev	-0.895
PM7_Electrophilicity_ev	3.6070843575418996
OPENEYE_Name	~{N}-(5-bromo-8-quinolyl)-5-methyl-pyrazine-2-carboxamide
SMILES	c1cc2c(c(ccc2Br)NC(=O)c3cnc(cn3)C)nc1
Canonical_SMILES	Cc1cnc(cn1)C(=O)Nc1ccc(c2c1nccc2)Br
InChI	1/C15H11BrN4O/c1-9-7-19-13(8-18-9)15(21)20-12-5-4-11(16)10-3-2-6-17-14(10)12/h2-8H,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C15H11BrN4O/c1-9-7-19-13(8-18-9)15(21)20-12-5-4-11(16)10-3-2-6-17-14(10)12/h2-8H,1H3,(H,20,21)
AuxInfo	1/1/N:15,1,2,4,3,5,7,6,13,8,11,10,12,9,14,21,16,18,17,19,20/F:m/rA:32nCCCCCCCCCCCCCCCNNNNOBrHHHHHHHHHHH/rB:d1;;d3;s1;;;s2;s8;s3d9;s4d8;d6;s7;s12;s13;d5s9;d7s12;s6d13;s10s14;d14;s11;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s19;/rC:3.4805,-.0073,0;2.6039,-.5053,0;0,1.0089,0;;3.4848,1.0014,0;.8744,5.2723,0;-.8648,6.2697,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;.0047,4.7685,0;.0049,6.7734,0;.0047,3.7685,0;.0007,7.7734,0;2.6125,1.5125,0;-.8607,5.2697,0;.8788,6.2772,0;.8707,3.2685,0;-.8614,3.2685,0;.8718,-1.4993,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4338,1.2576,0;-.4326,-.2506,0;3.9191,1.2491,0;1.3071,5.0216,0;-1.2985,6.5185,0;.5007,7.7756,0;-.4993,7.7713,0;-.0015,8.2734,0;1.3037,3.5185,0;
Duplicates	CHEMBL5191053
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191053.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191053.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191053.sdf