CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09055_t1 (8700)

Formula C₆H₅N₂O₃

MW 153.12

InChIKey DJQOOSBJCLSSEY-FLAPRNDUNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.4

logP 0.5167

PSA 75.65

MR 37.3243

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.89503

PM7_Total_Energy_ev -2062.50536

PM7_Electronic_Energy_ev -9273.09475

PM7_Dipole_Debye 11.92838

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.338

PM7_LUMO_Energy_ev 2.466

PM7_COSMO_Area_square_ang 170.89

PM7_COSMO_Volue_cubic_ang 165.82

PM7_Electron_Affinity_ev -2.466

PM7_Ionization_Energy_ev 5.338

PM7_Energy_Gap_ev 7.804

PM7_Global_Hardness_ev 3.902

PM7_Global_Softness_ev 0.25627883136852897

PM7_Chemical_Potential_ev -1.436

PM7_Electronigativity_ev 1.436

PM7_Back_Donation_Energy_ev -0.9755

PM7_Electrophilicity_ev 0.264235776524859

OPENEYE_Name 5-methyl-4-oxo-pyrazine-2-carboxylate

SMILES c1c(n(=O)cc(n1)C(=O)[O-])C

Canonical_SMILES Cc1cnc(cn1=O)C(=O)O

InChI 1/C6H6N2O3/c1-4-2-7-5(6(9)10)3-8(4)11/h2-3H,1H3,(H,9,10)/p-1/fC6H5N2O3/q-1

InChI_3D 1S/C6H6N2O3/c1-4-2-7-5(6(9)10)3-8(4)11/h2-3H,1H3,(H,9,10)

AuxInfo 1/1/N:6,1,2,4,3,5,7,8,10,11,9/E:(9,10)/F:m/E:m/CRV:8.5/rA:16nCCCCCCNNOOO-HHHHH/rB:;s2;d1;s3;s4;s1d3;d2s4;d8;d5;s5;s1;s2;s6;s6;s6;/rC:1.7348,0,0;0,1.0051,0;;1.7348,1.0051,0;-.8653,-.5012,0;2.6023,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;.8674,2.5126,0;-1.732,-.0024,0;-.864,-1.5012,0;2.1675,-.2506,0;-.4337,1.2538,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;

Duplicates DB09055_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09055_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09055_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09055_t1.sdf

Formula	C₆H₅N₂O₃
MW	153.12
InChIKey	DJQOOSBJCLSSEY-FLAPRNDUNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.4
logP	0.5167
PSA	75.65
MR	37.3243
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.89503
PM7_Total_Energy_ev	-2062.50536
PM7_Electronic_Energy_ev	-9273.09475
PM7_Dipole_Debye	11.92838
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.338
PM7_LUMO_Energy_ev	2.466
PM7_COSMO_Area_square_ang	170.89
PM7_COSMO_Volue_cubic_ang	165.82
PM7_Electron_Affinity_ev	-2.466
PM7_Ionization_Energy_ev	5.338
PM7_Energy_Gap_ev	7.804
PM7_Global_Hardness_ev	3.902
PM7_Global_Softness_ev	0.25627883136852897
PM7_Chemical_Potential_ev	-1.436
PM7_Electronigativity_ev	1.436
PM7_Back_Donation_Energy_ev	-0.9755
PM7_Electrophilicity_ev	0.264235776524859
OPENEYE_Name	5-methyl-4-oxo-pyrazine-2-carboxylate
SMILES	c1c(n(=O)cc(n1)C(=O)[O-])C
Canonical_SMILES	Cc1cnc(cn1=O)C(=O)O
InChI	1/C6H6N2O3/c1-4-2-7-5(6(9)10)3-8(4)11/h2-3H,1H3,(H,9,10)/p-1/fC6H5N2O3/q-1
InChI_3D	1S/C6H6N2O3/c1-4-2-7-5(6(9)10)3-8(4)11/h2-3H,1H3,(H,9,10)
AuxInfo	1/1/N:6,1,2,4,3,5,7,8,10,11,9/E:(9,10)/F:m/E:m/CRV:8.5/rA:16nCCCCCCNNOOO-HHHHH/rB:;s2;d1;s3;s4;s1d3;d2s4;d8;d5;s5;s1;s2;s6;s6;s6;/rC:1.7348,0,0;0,1.0051,0;;1.7348,1.0051,0;-.8653,-.5012,0;2.6023,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;.8674,2.5126,0;-1.732,-.0024,0;-.864,-1.5012,0;2.1675,-.2506,0;-.4337,1.2538,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;
Duplicates	DB09055_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09055_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09055_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09055_t1.sdf