CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187192 (2529089)

Formula C₁₅H₁₂N₄O

MW 264.29

InChIKey GXEDQTXWLPGZGK-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

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 1.52

logP 2.6585

PSA 67.77

MR 76.5132

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.69105

PM7_Total_Energy_ev -3043.55537

PM7_Electronic_Energy_ev -19763.25909

PM7_Dipole_Debye 6.71748

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.819

PM7_LUMO_Energy_ev -1.481

PM7_COSMO_Area_square_ang 288.21

PM7_COSMO_Volue_cubic_ang 304.38

PM7_Electron_Affinity_ev 1.481

PM7_Ionization_Energy_ev 8.819

PM7_Energy_Gap_ev 7.338

PM7_Global_Hardness_ev 3.669

PM7_Global_Softness_ev 0.2725538293813028

PM7_Chemical_Potential_ev -5.15

PM7_Electronigativity_ev 5.15

PM7_Back_Donation_Energy_ev -0.91725

PM7_Electrophilicity_ev 3.614404469882802

OPENEYE_Name 5-methyl-~{N}-(6-quinolyl)pyrazine-2-carboxamide

SMILES c1cc2cc(ccc2nc1)NC(=O)c3cnc(cn3)C

Canonical_SMILES Cc1cnc(cn1)C(=O)Nc1ccc2c(c1)cccn2

InChI 1/C15H12N4O/c1-10-8-18-14(9-17-10)15(20)19-12-4-5-13-11(7-12)3-2-6-16-13/h2-9H,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C15H12N4O/c1-10-8-18-14(9-17-10)15(20)19-12-4-5-13-11(7-12)3-2-6-16-13/h2-9H,1H3,(H,19,20)

AuxInfo 1/1/N:15,1,2,4,3,6,5,8,7,13,9,11,10,12,14,16,18,17,19,20/F:m/rA:32nCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHH/rB:d1;;d3;;s1;;;s2s5;s3d9;s4d5;d7;s8;s12;s13;d6s10;d8s12;s7d13;s11s14;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s19;/rC:3.4805,-.0073,0;2.6039,-.5053,0;.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;3.4848,1.0014,0;-1.729,-3.0076,0;-3.4639,-2.0027,0;1.7371,0,0;1.7414,1.0089,0;;-1.7291,-2.0025,0;-3.4638,-3.0078,0;-.8638,-1.5013,0;-4.3313,-3.5054,0;2.6125,1.5125,0;-2.5966,-1.505,0;-2.5964,-3.5152,0;-.8653,-.5013,0;.0029,-2,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.9191,1.2491,0;-1.2953,-3.2563,0;-3.8966,-1.7521,0;-4.0825,-3.9391,0;-4.58,-3.0716,0;-4.765,-3.7541,0;-1.2987,-.2519,0;

Duplicates CHEMBL5187192

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187192.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187192.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187192.sdf

Formula	C₁₅H₁₂N₄O
MW	264.29
InChIKey	GXEDQTXWLPGZGK-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
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	1.52
logP	2.6585
PSA	67.77
MR	76.5132
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.69105
PM7_Total_Energy_ev	-3043.55537
PM7_Electronic_Energy_ev	-19763.25909
PM7_Dipole_Debye	6.71748
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.819
PM7_LUMO_Energy_ev	-1.481
PM7_COSMO_Area_square_ang	288.21
PM7_COSMO_Volue_cubic_ang	304.38
PM7_Electron_Affinity_ev	1.481
PM7_Ionization_Energy_ev	8.819
PM7_Energy_Gap_ev	7.338
PM7_Global_Hardness_ev	3.669
PM7_Global_Softness_ev	0.2725538293813028
PM7_Chemical_Potential_ev	-5.15
PM7_Electronigativity_ev	5.15
PM7_Back_Donation_Energy_ev	-0.91725
PM7_Electrophilicity_ev	3.614404469882802
OPENEYE_Name	5-methyl-~{N}-(6-quinolyl)pyrazine-2-carboxamide
SMILES	c1cc2cc(ccc2nc1)NC(=O)c3cnc(cn3)C
Canonical_SMILES	Cc1cnc(cn1)C(=O)Nc1ccc2c(c1)cccn2
InChI	1/C15H12N4O/c1-10-8-18-14(9-17-10)15(20)19-12-4-5-13-11(7-12)3-2-6-16-13/h2-9H,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C15H12N4O/c1-10-8-18-14(9-17-10)15(20)19-12-4-5-13-11(7-12)3-2-6-16-13/h2-9H,1H3,(H,19,20)
AuxInfo	1/1/N:15,1,2,4,3,6,5,8,7,13,9,11,10,12,14,16,18,17,19,20/F:m/rA:32nCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHH/rB:d1;;d3;;s1;;;s2s5;s3d9;s4d5;d7;s8;s12;s13;d6s10;d8s12;s7d13;s11s14;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s19;/rC:3.4805,-.0073,0;2.6039,-.5053,0;.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;3.4848,1.0014,0;-1.729,-3.0076,0;-3.4639,-2.0027,0;1.7371,0,0;1.7414,1.0089,0;;-1.7291,-2.0025,0;-3.4638,-3.0078,0;-.8638,-1.5013,0;-4.3313,-3.5054,0;2.6125,1.5125,0;-2.5966,-1.505,0;-2.5964,-3.5152,0;-.8653,-.5013,0;.0029,-2,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.9191,1.2491,0;-1.2953,-3.2563,0;-3.8966,-1.7521,0;-4.0825,-3.9391,0;-4.58,-3.0716,0;-4.765,-3.7541,0;-1.2987,-.2519,0;
Duplicates	CHEMBL5187192
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187192.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187192.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187192.sdf