CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191832 (2534171)

Formula C₆H₆N₂O₃

MW 154.13

InChIKey YVGVOPNUEFTVQO-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 3

Unbranched_Chain 2

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 -2.33

logP 0.1834

PSA 72.31

MR 35.4833

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.06016

PM7_Total_Energy_ev -2075.4477

PM7_Electronic_Energy_ev -9437.15535

PM7_Dipole_Debye 2.55537

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.338

PM7_LUMO_Energy_ev -1.32

PM7_COSMO_Area_square_ang 174.12

PM7_COSMO_Volue_cubic_ang 168.01

PM7_Electron_Affinity_ev 1.32

PM7_Ionization_Energy_ev 10.338

PM7_Energy_Gap_ev 9.018

PM7_Global_Hardness_ev 4.509

PM7_Global_Softness_ev 0.22177866489243736

PM7_Chemical_Potential_ev -5.829

PM7_Electronigativity_ev 5.829

PM7_Back_Donation_Energy_ev -1.12725

PM7_Electrophilicity_ev 3.767713572854291

OPENEYE_Name 5-methoxypyrazine-2-carboxylic acid

SMILES c1c(ncc(n1)OC)C(=O)O

Canonical_SMILES COc1ncc(nc1)C(=O)O

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

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

AuxInfo 1/1/N:6,1,2,3,4,5,7,8,9,10,11/E:(9,10)/F:6,1,2,3,4,5,7,8,10,9,11/rA:17nCCCCCCNNOOOHHHHHH/rB:;d1;s2;s3;;d2s3;s1d4;d5;s5;s4s6;s1;s2;s6;s6;s6;s10;/rC:0,1.0051,0;1.7348,0,0;;1.7348,1.0051,0;-.8653,-.5012,0;3.4668,1.0001,0;.8674,-.4976,0;.8674,1.5126,0;-1.732,-.0024,0;-.864,-1.5012,0;2.6023,1.5026,0;-.4337,1.2538,0;2.1675,-.2506,0;3.7181,1.4324,0;3.2156,.5678,0;3.8991,.7488,0;-1.2966,-1.7518,0;

Duplicates CHEMBL5191832

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191832.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191832.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191832.sdf

Formula	C₆H₆N₂O₃
MW	154.13
InChIKey	YVGVOPNUEFTVQO-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	3
Unbranched_Chain	2
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	-2.33
logP	0.1834
PSA	72.31
MR	35.4833
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.06016
PM7_Total_Energy_ev	-2075.4477
PM7_Electronic_Energy_ev	-9437.15535
PM7_Dipole_Debye	2.55537
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.338
PM7_LUMO_Energy_ev	-1.32
PM7_COSMO_Area_square_ang	174.12
PM7_COSMO_Volue_cubic_ang	168.01
PM7_Electron_Affinity_ev	1.32
PM7_Ionization_Energy_ev	10.338
PM7_Energy_Gap_ev	9.018
PM7_Global_Hardness_ev	4.509
PM7_Global_Softness_ev	0.22177866489243736
PM7_Chemical_Potential_ev	-5.829
PM7_Electronigativity_ev	5.829
PM7_Back_Donation_Energy_ev	-1.12725
PM7_Electrophilicity_ev	3.767713572854291
OPENEYE_Name	5-methoxypyrazine-2-carboxylic acid
SMILES	c1c(ncc(n1)OC)C(=O)O
Canonical_SMILES	COc1ncc(nc1)C(=O)O
InChI	1/C6H6N2O3/c1-11-5-3-7-4(2-8-5)6(9)10/h2-3H,1H3,(H,9,10)/f/h9H
InChI_3D	1S/C6H6N2O3/c1-11-5-3-7-4(2-8-5)6(9)10/h2-3H,1H3,(H,9,10)
AuxInfo	1/1/N:6,1,2,3,4,5,7,8,9,10,11/E:(9,10)/F:6,1,2,3,4,5,7,8,10,9,11/rA:17nCCCCCCNNOOOHHHHHH/rB:;d1;s2;s3;;d2s3;s1d4;d5;s5;s4s6;s1;s2;s6;s6;s6;s10;/rC:0,1.0051,0;1.7348,0,0;;1.7348,1.0051,0;-.8653,-.5012,0;3.4668,1.0001,0;.8674,-.4976,0;.8674,1.5126,0;-1.732,-.0024,0;-.864,-1.5012,0;2.6023,1.5026,0;-.4337,1.2538,0;2.1675,-.2506,0;3.7181,1.4324,0;3.2156,.5678,0;3.8991,.7488,0;-1.2966,-1.7518,0;
Duplicates	CHEMBL5191832
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191832.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191832.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191832.sdf