CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190409 (2532629)

Formula C₁₃H₁₁N₃O₂

MW 241.25

InChIKey KYIGSCSIVGCTIB-LUXCBXFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.74

logP 0.72008

PSA 89.51

MR 66.6584

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.58498

PM7_Total_Energy_ev -2893.98485

PM7_Electronic_Energy_ev -17158.009

PM7_Dipole_Debye 3.57206

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.991

PM7_LUMO_Energy_ev -1.089

PM7_COSMO_Area_square_ang 273.74

PM7_COSMO_Volue_cubic_ang 288.39

PM7_Electron_Affinity_ev 1.089

PM7_Ionization_Energy_ev 8.991

PM7_Energy_Gap_ev 7.902

PM7_Global_Hardness_ev 3.951

PM7_Global_Softness_ev 0.2531004808909137

PM7_Chemical_Potential_ev -5.04

PM7_Electronigativity_ev 5.04

PM7_Back_Donation_Energy_ev -0.98775

PM7_Electrophilicity_ev 3.2145785876993167

OPENEYE_Name 4-[2-(5,6-dioxo-1,4-dihydropyrazin-2-yl)ethyl]benzonitrile

SMILES C(#N)c1ccc(cc1)CCc2c[nH]c(=O)c(=O)[nH]2

Canonical_SMILES N#Cc1ccc(cc1)CCc1c[nH]c(=O)c(=O)[nH]1

InChI 1/C13H11N3O2/c14-7-10-3-1-9(2-4-10)5-6-11-8-15-12(17)13(18)16-11/h1-4,8H,5-6H2,(H,15,17)(H,16,18)/f/h15-16H

InChI_3D 1S/C13H11N3O2/c14-7-10-3-1-9(2-4-10)5-6-11-8-15-12(17)13(18)16-11/h1-4,8H,5-6H2,(H,15,17)(H,16,18)

AuxInfo 1/1/N:4,5,2,3,12,13,1,8,7,6,9,10,11,14,15,16,17,18/E:(1,2)(3,4)/F:m/E:m/rA:29nCCCCCCCCCCCCCNNNOOHHHHHHHHHHH/rB:;;d2;s3;s1s2d3;s4d5;;d8;;s10;s7;s9s12;t1;s8s10;s9s11;d10;d11;s2;s3;s4;s5;s8;s12;s12;s13;s13;s15;s16;/rC:-5.2138,3.9952,0;-3.4832,4.0028,0;-4.3464,2.4977,0;-2.6112,3.5027,0;-3.4744,1.9976,0;-4.3464,3.4978,0;-2.6024,2.4976,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-1.7349,2.0001,0;-.8675,1.5026,0;-6.0813,4.4927,0;.8674,-.4976,0;.8674,1.5126,0;2.6001,-.5012,0;2.6023,1.5026,0;-3.4854,4.5028,0;-4.779,2.2471,0;-2.1797,3.7552,0;-3.4744,1.4976,0;-.4327,-.2506,0;-1.4862,2.4338,0;-1.9837,1.5664,0;-1.1162,1.0689,0;-.6187,1.9363,0;.8674,-.9976,0;.8674,2.0126,0;

Duplicates CHEMBL5190409

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190409.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190409.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190409.sdf

Formula	C₁₃H₁₁N₃O₂
MW	241.25
InChIKey	KYIGSCSIVGCTIB-LUXCBXFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.74
logP	0.72008
PSA	89.51
MR	66.6584
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.58498
PM7_Total_Energy_ev	-2893.98485
PM7_Electronic_Energy_ev	-17158.009
PM7_Dipole_Debye	3.57206
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.991
PM7_LUMO_Energy_ev	-1.089
PM7_COSMO_Area_square_ang	273.74
PM7_COSMO_Volue_cubic_ang	288.39
PM7_Electron_Affinity_ev	1.089
PM7_Ionization_Energy_ev	8.991
PM7_Energy_Gap_ev	7.902
PM7_Global_Hardness_ev	3.951
PM7_Global_Softness_ev	0.2531004808909137
PM7_Chemical_Potential_ev	-5.04
PM7_Electronigativity_ev	5.04
PM7_Back_Donation_Energy_ev	-0.98775
PM7_Electrophilicity_ev	3.2145785876993167
OPENEYE_Name	4-[2-(5,6-dioxo-1,4-dihydropyrazin-2-yl)ethyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)CCc2c[nH]c(=O)c(=O)[nH]2
Canonical_SMILES	N#Cc1ccc(cc1)CCc1c[nH]c(=O)c(=O)[nH]1
InChI	1/C13H11N3O2/c14-7-10-3-1-9(2-4-10)5-6-11-8-15-12(17)13(18)16-11/h1-4,8H,5-6H2,(H,15,17)(H,16,18)/f/h15-16H
InChI_3D	1S/C13H11N3O2/c14-7-10-3-1-9(2-4-10)5-6-11-8-15-12(17)13(18)16-11/h1-4,8H,5-6H2,(H,15,17)(H,16,18)
AuxInfo	1/1/N:4,5,2,3,12,13,1,8,7,6,9,10,11,14,15,16,17,18/E:(1,2)(3,4)/F:m/E:m/rA:29nCCCCCCCCCCCCCNNNOOHHHHHHHHHHH/rB:;;d2;s3;s1s2d3;s4d5;;d8;;s10;s7;s9s12;t1;s8s10;s9s11;d10;d11;s2;s3;s4;s5;s8;s12;s12;s13;s13;s15;s16;/rC:-5.2138,3.9952,0;-3.4832,4.0028,0;-4.3464,2.4977,0;-2.6112,3.5027,0;-3.4744,1.9976,0;-4.3464,3.4978,0;-2.6024,2.4976,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-1.7349,2.0001,0;-.8675,1.5026,0;-6.0813,4.4927,0;.8674,-.4976,0;.8674,1.5126,0;2.6001,-.5012,0;2.6023,1.5026,0;-3.4854,4.5028,0;-4.779,2.2471,0;-2.1797,3.7552,0;-3.4744,1.4976,0;-.4327,-.2506,0;-1.4862,2.4338,0;-1.9837,1.5664,0;-1.1162,1.0689,0;-.6187,1.9363,0;.8674,-.9976,0;.8674,2.0126,0;
Duplicates	CHEMBL5190409
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190409.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190409.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190409.sdf