CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195313_t1 (2538013)

Formula C₅H₃N₂O₃

MW 139.09

InChIKey LHXIGTYJDLGWRO-QJPXMVRMNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 14

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.69

logP -0.5319

PSA 83.05

MR 31.817

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.47787

PM7_Total_Energy_ev -1915.04315

PM7_Electronic_Energy_ev -7889.08298

PM7_Dipole_Debye 5.71117

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.848

PM7_LUMO_Energy_ev 2.69

PM7_COSMO_Area_square_ang 151.31

PM7_COSMO_Volue_cubic_ang 143.7

PM7_Electron_Affinity_ev -2.69

PM7_Ionization_Energy_ev 5.848

PM7_Energy_Gap_ev 8.538

PM7_Global_Hardness_ev 4.269

PM7_Global_Softness_ev 0.23424689622862496

PM7_Chemical_Potential_ev -1.579

PM7_Electronigativity_ev 1.579

PM7_Back_Donation_Energy_ev -1.06725

PM7_Electrophilicity_ev 0.2920169828999766

OPENEYE_Name 6-oxo-1~{H}-pyrazine-2-carboxylate

SMILES c1c([nH]c(=O)cn1)C(=O)[O-]

Canonical_SMILES OC(=O)c1cncc(=O)[nH]1

InChI 1/C5H4N2O3/c8-4-2-6-1-3(7-4)5(9)10/h1-2H,(H,7,8)(H,9,10)/p-1/fC5H3N2O3/h7H/q-1

InChI_3D 1S/C5H4N2O3/c8-4-2-6-1-3(7-4)5(9)10/h1-2H,(H,7,8)(H,9,10)

AuxInfo 1/1/N:1,2,3,4,5,6,7,9,8,10/E:(9,10)/F:m/E:m/rA:13nCCCCCNNOOO-HHH/rB:;d1;s2;s3;s1d2;s3s4;d5;d4;s5;s1;s2;s7;/rC:;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.8675,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;-.8704,2.5026,0;2.6023,1.5026,0;-1.732,1.0001,0;-.4327,-.2506,0;2.1675,-.2506,0;.8674,2.0126,0;

Duplicates CHEMBL5195313_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195313_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195313_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195313_t1.sdf

Formula	C₅H₃N₂O₃
MW	139.09
InChIKey	LHXIGTYJDLGWRO-QJPXMVRMNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	14
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.69
logP	-0.5319
PSA	83.05
MR	31.817
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.47787
PM7_Total_Energy_ev	-1915.04315
PM7_Electronic_Energy_ev	-7889.08298
PM7_Dipole_Debye	5.71117
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.848
PM7_LUMO_Energy_ev	2.69
PM7_COSMO_Area_square_ang	151.31
PM7_COSMO_Volue_cubic_ang	143.7
PM7_Electron_Affinity_ev	-2.69
PM7_Ionization_Energy_ev	5.848
PM7_Energy_Gap_ev	8.538
PM7_Global_Hardness_ev	4.269
PM7_Global_Softness_ev	0.23424689622862496
PM7_Chemical_Potential_ev	-1.579
PM7_Electronigativity_ev	1.579
PM7_Back_Donation_Energy_ev	-1.06725
PM7_Electrophilicity_ev	0.2920169828999766
OPENEYE_Name	6-oxo-1~{H}-pyrazine-2-carboxylate
SMILES	c1c([nH]c(=O)cn1)C(=O)[O-]
Canonical_SMILES	OC(=O)c1cncc(=O)[nH]1
InChI	1/C5H4N2O3/c8-4-2-6-1-3(7-4)5(9)10/h1-2H,(H,7,8)(H,9,10)/p-1/fC5H3N2O3/h7H/q-1
InChI_3D	1S/C5H4N2O3/c8-4-2-6-1-3(7-4)5(9)10/h1-2H,(H,7,8)(H,9,10)
AuxInfo	1/1/N:1,2,3,4,5,6,7,9,8,10/E:(9,10)/F:m/E:m/rA:13nCCCCCNNOOO-HHH/rB:;d1;s2;s3;s1d2;s3s4;d5;d4;s5;s1;s2;s7;/rC:;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.8675,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;-.8704,2.5026,0;2.6023,1.5026,0;-1.732,1.0001,0;-.4327,-.2506,0;2.1675,-.2506,0;.8674,2.0126,0;
Duplicates	CHEMBL5195313_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195313_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195313_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195313_t1.sdf