CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195313_t0 (2538012)

Formula C₅H₄N₂O₃

MW 140.1

InChIKey LHXIGTYJDLGWRO-DEPUQRHONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.08

logP -0.1196

PSA 83.31

MR 31.0143

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.97749

PM7_Total_Energy_ev -1925.57636

PM7_Electronic_Energy_ev -8117.20534

PM7_Dipole_Debye 2.43142

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.643

PM7_LUMO_Energy_ev -1.76

PM7_COSMO_Area_square_ang 154.57

PM7_COSMO_Volue_cubic_ang 146.68

PM7_Electron_Affinity_ev 1.76

PM7_Ionization_Energy_ev 10.643

PM7_Energy_Gap_ev 8.883

PM7_Global_Hardness_ev 4.4415

PM7_Global_Softness_ev 0.2251491613193741

PM7_Chemical_Potential_ev -6.2015

PM7_Electronigativity_ev 6.2015

PM7_Back_Donation_Energy_ev -1.110375

PM7_Electrophilicity_ev 4.329461021051446

OPENEYE_Name 6-hydroxypyrazine-2-carboxylic acid

SMILES c1c(nc(cn1)O)C(=O)O

Canonical_SMILES Oc1cncc(n1)C(=O)O

InChI 1/C5H4N2O3/c8-4-2-6-1-3(7-4)5(9)10/h1-2H,(H,7,8)(H,9,10)/f/h8-9H

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:1,2,3,4,5,6,7,9,10,8/rA:14nCCCCCNNOOOHHHH/rB:;d1;s2;s3;s1d2;s3d4;d5;s4;s5;s1;s2;s9;s10;/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;2.6037,2.0026,0;-2.1658,1.2488,0;

Duplicates CHEMBL5195313_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195313_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195313_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195313_t0.sdf

Formula	C₅H₄N₂O₃
MW	140.1
InChIKey	LHXIGTYJDLGWRO-DEPUQRHONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.08
logP	-0.1196
PSA	83.31
MR	31.0143
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.97749
PM7_Total_Energy_ev	-1925.57636
PM7_Electronic_Energy_ev	-8117.20534
PM7_Dipole_Debye	2.43142
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.643
PM7_LUMO_Energy_ev	-1.76
PM7_COSMO_Area_square_ang	154.57
PM7_COSMO_Volue_cubic_ang	146.68
PM7_Electron_Affinity_ev	1.76
PM7_Ionization_Energy_ev	10.643
PM7_Energy_Gap_ev	8.883
PM7_Global_Hardness_ev	4.4415
PM7_Global_Softness_ev	0.2251491613193741
PM7_Chemical_Potential_ev	-6.2015
PM7_Electronigativity_ev	6.2015
PM7_Back_Donation_Energy_ev	-1.110375
PM7_Electrophilicity_ev	4.329461021051446
OPENEYE_Name	6-hydroxypyrazine-2-carboxylic acid
SMILES	c1c(nc(cn1)O)C(=O)O
Canonical_SMILES	Oc1cncc(n1)C(=O)O
InChI	1/C5H4N2O3/c8-4-2-6-1-3(7-4)5(9)10/h1-2H,(H,7,8)(H,9,10)/f/h8-9H
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:1,2,3,4,5,6,7,9,10,8/rA:14nCCCCCNNOOOHHHH/rB:;d1;s2;s3;s1d2;s3d4;d5;s4;s5;s1;s2;s9;s10;/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;2.6037,2.0026,0;-2.1658,1.2488,0;
Duplicates	CHEMBL5195313_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195313_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195313_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195313_t0.sdf