CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09055_t0 (8699)

Formula C₆H₆N₂O₃

MW 154.13

InChIKey DJQOOSBJCLSSEY-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.38

logP -0.6108

PSA 72.8

MR 44.871

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.16971

PM7_Total_Energy_ev -2074.36655

PM7_Electronic_Energy_ev -9552.10208

PM7_Dipole_Debye 2.88223

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.876

PM7_LUMO_Energy_ev -1.701

PM7_COSMO_Area_square_ang 172.66

PM7_COSMO_Volue_cubic_ang 168.14

PM7_Electron_Affinity_ev 1.701

PM7_Ionization_Energy_ev 9.876

PM7_Energy_Gap_ev 8.175

PM7_Global_Hardness_ev 4.0875

PM7_Global_Softness_ev 0.24464831804281345

PM7_Chemical_Potential_ev -5.7885

PM7_Electronigativity_ev 5.7885

PM7_Back_Donation_Energy_ev -1.021875

PM7_Electrophilicity_ev 4.098682844036698

OPENEYE_Name 5-methyl-4-oxido-pyrazin-4-ium-2-carboxylic acid

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

Canonical_SMILES CC1CNC(CN1O)C(=O)O

InChI 1/C6H6N2O3/c1-4-2-7-5(6(9)10)3-8(4)11/h2-3H,1H3,(H,9,10)/f/h9H

InChI_3D 1S/C6H12N2O3/c1-4-2-7-5(6(9)10)3-8(4)11/h4-5,7,11H,2-3H2,1H3,(H,9,10)

AuxInfo 1/1/N:6,1,2,4,3,5,7,8,10,11,9/E:(9,10)/F:6,1,2,4,3,5,7,8,11,10,9/CRV:8.5/rA:17nCCCCCCNN+O-OOHHHHHH/rB:;s2;d1;s3;s4;s1d3;d2s4;s8;d5;s5;s1;s2;s6;s6;s6;s11;/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;-1.2966,-1.7518,0;

Duplicates DB09055_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09055_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09055_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09055_t0.sdf

Formula	C₆H₆N₂O₃
MW	154.13
InChIKey	DJQOOSBJCLSSEY-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.38
logP	-0.6108
PSA	72.8
MR	44.871
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.16971
PM7_Total_Energy_ev	-2074.36655
PM7_Electronic_Energy_ev	-9552.10208
PM7_Dipole_Debye	2.88223
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.876
PM7_LUMO_Energy_ev	-1.701
PM7_COSMO_Area_square_ang	172.66
PM7_COSMO_Volue_cubic_ang	168.14
PM7_Electron_Affinity_ev	1.701
PM7_Ionization_Energy_ev	9.876
PM7_Energy_Gap_ev	8.175
PM7_Global_Hardness_ev	4.0875
PM7_Global_Softness_ev	0.24464831804281345
PM7_Chemical_Potential_ev	-5.7885
PM7_Electronigativity_ev	5.7885
PM7_Back_Donation_Energy_ev	-1.021875
PM7_Electrophilicity_ev	4.098682844036698
OPENEYE_Name	5-methyl-4-oxido-pyrazin-4-ium-2-carboxylic acid
SMILES	c1c([n+](cc(n1)C(=O)O)[O-])C
Canonical_SMILES	CC1CNC(CN1O)C(=O)O
InChI	1/C6H6N2O3/c1-4-2-7-5(6(9)10)3-8(4)11/h2-3H,1H3,(H,9,10)/f/h9H
InChI_3D	1S/C6H12N2O3/c1-4-2-7-5(6(9)10)3-8(4)11/h4-5,7,11H,2-3H2,1H3,(H,9,10)
AuxInfo	1/1/N:6,1,2,4,3,5,7,8,10,11,9/E:(9,10)/F:6,1,2,4,3,5,7,8,11,10,9/CRV:8.5/rA:17nCCCCCCNN+O-OOHHHHHH/rB:;s2;d1;s3;s4;s1d3;d2s4;s8;d5;s5;s1;s2;s6;s6;s6;s11;/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;-1.2966,-1.7518,0;
Duplicates	DB09055_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09055_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09055_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09055_t0.sdf