CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193160 (2535627)

Formula C₁₅H₁₂N₄O₂

MW 280.29

InChIKey CUDGSMCQEWFNHE-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.14

logP 2.3587

PSA 77

MR 78.0392

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.66412

PM7_Total_Energy_ev -3338.35716

PM7_Electronic_Energy_ev -22474.79235

PM7_Dipole_Debye 2.2969

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.519

PM7_LUMO_Energy_ev -1.508

PM7_COSMO_Area_square_ang 295

PM7_COSMO_Volue_cubic_ang 317.45

PM7_Electron_Affinity_ev 1.508

PM7_Ionization_Energy_ev 8.519

PM7_Energy_Gap_ev 7.011

PM7_Global_Hardness_ev 3.5055

PM7_Global_Softness_ev 0.2852660105548424

PM7_Chemical_Potential_ev -5.0135

PM7_Electronigativity_ev 5.0135

PM7_Back_Donation_Energy_ev -0.876375

PM7_Electrophilicity_ev 3.5851065825131934

OPENEYE_Name ~{N}-(6-methoxy-8-quinolyl)pyrazine-2-carboxamide

SMILES c1cc2cc(cc(c2nc1)NC(=O)c3cnccn3)OC

Canonical_SMILES COc1cc(NC(=O)c2nccnc2)c2c(c1)cccn2

InChI 1/C15H12N4O2/c1-21-11-7-10-3-2-4-18-14(10)12(8-11)19-15(20)13-9-16-5-6-17-13/h2-9H,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C15H12N4O2/c1-21-11-7-10-3-2-4-18-14(10)12(8-11)19-15(20)13-9-16-5-6-17-13/h2-9H,1H3,(H,19,20)

AuxInfo 1/1/N:15,1,2,5,6,7,3,4,8,9,12,11,13,10,14,16,18,17,19,20,21/F:m/rA:33nCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHH/rB:d1;;;s1;;d6;;s2d3;s9;s4d10;s3d4;s8;s13;;s6d8;d5s10;s7d13;s11s14;d14;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s19;/rC:3.4805,-.0073,0;2.6039,-.5053,0;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;-.0042,6.0234,0;.8677,5.5234,0;-.8672,4.5185,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;;.0047,4.0185,0;.0047,3.0185,0;-.8638,-1.5013,0;-.8673,5.5185,0;2.6125,1.5125,0;.8764,4.5185,0;.8707,2.5185,0;-.8614,2.5185,0;-.8653,-.5013,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8712,-.9993,0;-.4338,1.2576,0;3.9191,1.2491,0;-.0063,6.5234,0;1.2993,5.7759,0;-1.2999,4.2679,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;1.3037,2.7685,0;

Duplicates CHEMBL5193160

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193160.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193160.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193160.sdf

Formula	C₁₅H₁₂N₄O₂
MW	280.29
InChIKey	CUDGSMCQEWFNHE-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.14
logP	2.3587
PSA	77
MR	78.0392
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.66412
PM7_Total_Energy_ev	-3338.35716
PM7_Electronic_Energy_ev	-22474.79235
PM7_Dipole_Debye	2.2969
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.519
PM7_LUMO_Energy_ev	-1.508
PM7_COSMO_Area_square_ang	295
PM7_COSMO_Volue_cubic_ang	317.45
PM7_Electron_Affinity_ev	1.508
PM7_Ionization_Energy_ev	8.519
PM7_Energy_Gap_ev	7.011
PM7_Global_Hardness_ev	3.5055
PM7_Global_Softness_ev	0.2852660105548424
PM7_Chemical_Potential_ev	-5.0135
PM7_Electronigativity_ev	5.0135
PM7_Back_Donation_Energy_ev	-0.876375
PM7_Electrophilicity_ev	3.5851065825131934
OPENEYE_Name	~{N}-(6-methoxy-8-quinolyl)pyrazine-2-carboxamide
SMILES	c1cc2cc(cc(c2nc1)NC(=O)c3cnccn3)OC
Canonical_SMILES	COc1cc(NC(=O)c2nccnc2)c2c(c1)cccn2
InChI	1/C15H12N4O2/c1-21-11-7-10-3-2-4-18-14(10)12(8-11)19-15(20)13-9-16-5-6-17-13/h2-9H,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C15H12N4O2/c1-21-11-7-10-3-2-4-18-14(10)12(8-11)19-15(20)13-9-16-5-6-17-13/h2-9H,1H3,(H,19,20)
AuxInfo	1/1/N:15,1,2,5,6,7,3,4,8,9,12,11,13,10,14,16,18,17,19,20,21/F:m/rA:33nCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHH/rB:d1;;;s1;;d6;;s2d3;s9;s4d10;s3d4;s8;s13;;s6d8;d5s10;s7d13;s11s14;d14;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s19;/rC:3.4805,-.0073,0;2.6039,-.5053,0;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;-.0042,6.0234,0;.8677,5.5234,0;-.8672,4.5185,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;;.0047,4.0185,0;.0047,3.0185,0;-.8638,-1.5013,0;-.8673,5.5185,0;2.6125,1.5125,0;.8764,4.5185,0;.8707,2.5185,0;-.8614,2.5185,0;-.8653,-.5013,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8712,-.9993,0;-.4338,1.2576,0;3.9191,1.2491,0;-.0063,6.5234,0;1.2993,5.7759,0;-1.2999,4.2679,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;1.3037,2.7685,0;
Duplicates	CHEMBL5193160
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193160.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193160.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193160.sdf