CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186475 (2528328)

Formula C₁₅H₁₂N₄O₂

MW 280.29

InChIKey OXDILODLQFTQAM-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 0.96

logP 2.3587

PSA 77

MR 78.0392

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.81398

PM7_Total_Energy_ev -3338.26391

PM7_Electronic_Energy_ev -22483.90844

PM7_Dipole_Debye 3.60394

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.449

PM7_LUMO_Energy_ev -1.402

PM7_COSMO_Area_square_ang 295.66

PM7_COSMO_Volue_cubic_ang 317.39

PM7_Electron_Affinity_ev 1.402

PM7_Ionization_Energy_ev 8.449

PM7_Energy_Gap_ev 7.047

PM7_Global_Hardness_ev 3.5235

PM7_Global_Softness_ev 0.2838087129274869

PM7_Chemical_Potential_ev -4.9255

PM7_Electronigativity_ev 4.9255

PM7_Back_Donation_Energy_ev -0.880875

PM7_Electrophilicity_ev 3.4426777706825598

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

SMILES c1cc2cc(cc(c2nc1)NC(=O)c3ncccn3)OC

Canonical_SMILES COc1cc(NC(=O)c2ncccn2)c2c(c1)cccn2

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

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

AuxInfo 1/1/N:15,1,3,2,6,7,8,4,5,9,12,11,10,13,14,16,17,18,19,20,21/E:(6,7)(17,18)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHH/rB:d1;;;;s1;d3;s3;s2d4;s9;s5d10;s4d5;;s13;;d6s10;s7d13;d8s13;s11s14;d14;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s19;/rC:3.4805,-.0073,0;2.6039,-.5053,0;-.0042,6.0234,0;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;.8677,5.5234,0;-.8673,5.5185,0;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;2.6125,1.5125,0;.8764,4.5185,0;-.8672,4.5185,0;.8707,2.5185,0;-.8614,2.5185,0;-.8653,-.5013,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.0063,6.5234,0;.8712,-.9993,0;-.4338,1.2576,0;3.9191,1.2491,0;1.2993,5.7759,0;-1.3011,5.7673,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;1.3037,2.7685,0;

Duplicates CHEMBL5186475

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186475.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186475.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186475.sdf

Formula	C₁₅H₁₂N₄O₂
MW	280.29
InChIKey	OXDILODLQFTQAM-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	0.96
logP	2.3587
PSA	77
MR	78.0392
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.81398
PM7_Total_Energy_ev	-3338.26391
PM7_Electronic_Energy_ev	-22483.90844
PM7_Dipole_Debye	3.60394
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.449
PM7_LUMO_Energy_ev	-1.402
PM7_COSMO_Area_square_ang	295.66
PM7_COSMO_Volue_cubic_ang	317.39
PM7_Electron_Affinity_ev	1.402
PM7_Ionization_Energy_ev	8.449
PM7_Energy_Gap_ev	7.047
PM7_Global_Hardness_ev	3.5235
PM7_Global_Softness_ev	0.2838087129274869
PM7_Chemical_Potential_ev	-4.9255
PM7_Electronigativity_ev	4.9255
PM7_Back_Donation_Energy_ev	-0.880875
PM7_Electrophilicity_ev	3.4426777706825598
OPENEYE_Name	~{N}-(6-methoxy-8-quinolyl)pyrimidine-2-carboxamide
SMILES	c1cc2cc(cc(c2nc1)NC(=O)c3ncccn3)OC
Canonical_SMILES	COc1cc(NC(=O)c2ncccn2)c2c(c1)cccn2
InChI	1/C15H12N4O2/c1-21-11-8-10-4-2-5-16-13(10)12(9-11)19-15(20)14-17-6-3-7-18-14/h2-9H,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C15H12N4O2/c1-21-11-8-10-4-2-5-16-13(10)12(9-11)19-15(20)14-17-6-3-7-18-14/h2-9H,1H3,(H,19,20)
AuxInfo	1/1/N:15,1,3,2,6,7,8,4,5,9,12,11,10,13,14,16,17,18,19,20,21/E:(6,7)(17,18)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHH/rB:d1;;;;s1;d3;s3;s2d4;s9;s5d10;s4d5;;s13;;d6s10;s7d13;d8s13;s11s14;d14;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s19;/rC:3.4805,-.0073,0;2.6039,-.5053,0;-.0042,6.0234,0;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;.8677,5.5234,0;-.8673,5.5185,0;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;2.6125,1.5125,0;.8764,4.5185,0;-.8672,4.5185,0;.8707,2.5185,0;-.8614,2.5185,0;-.8653,-.5013,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.0063,6.5234,0;.8712,-.9993,0;-.4338,1.2576,0;3.9191,1.2491,0;1.2993,5.7759,0;-1.3011,5.7673,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;1.3037,2.7685,0;
Duplicates	CHEMBL5186475
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186475.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186475.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186475.sdf