CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195953 (2538703)

Formula C₅H₅N₃O₂

MW 139.11

InChIKey LEUHGHBIVGABDQ-KYDDBTJZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.96

logP 0.3382

PSA 89.1

MR 33.3957

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.61012

PM7_Total_Energy_ev -1830.33994

PM7_Electronic_Energy_ev -8021.58377

PM7_Dipole_Debye 3.73962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.735

PM7_LUMO_Energy_ev -1.464

PM7_COSMO_Area_square_ang 158.46

PM7_COSMO_Volue_cubic_ang 150.49

PM7_Electron_Affinity_ev 1.464

PM7_Ionization_Energy_ev 9.735

PM7_Energy_Gap_ev 8.271

PM7_Global_Hardness_ev 4.1355

PM7_Global_Softness_ev 0.24180872929512756

PM7_Chemical_Potential_ev -5.5995

PM7_Electronigativity_ev 5.5995

PM7_Back_Donation_Energy_ev -1.033875

PM7_Electrophilicity_ev 3.7908838411316648

OPENEYE_Name 6-aminopyrazine-2-carboxylic acid

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

Canonical_SMILES Nc1cncc(n1)C(=O)O

InChI 1/C5H5N3O2/c6-4-2-7-1-3(8-4)5(9)10/h1-2H,(H2,6,8)(H,9,10)/f/h9H,6H2

InChI_3D 1S/C5H5N3O2/c6-4-2-7-1-3(8-4)5(9)10/h1-2H,(H2,6,8)(H,9,10)

AuxInfo 1/1/N:1,2,3,4,5,8,6,7,9,10/E:(9,10)/F:1,2,3,4,5,8,6,7,10,9/rA:15nCCCCCNNNOOHHHHH/rB:;d1;s2;s3;s1d2;s3d4;s4;d5;s5;s1;s2;s8;s8;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;3.2529,1.8757,0;-.8704,2.5026,0;-1.732,1.0001,0;-.4327,-.2506,0;2.1675,-.2506,0;3.2543,2.3757,0;3.6852,1.6245,0;-2.1658,1.2488,0;

Duplicates CHEMBL5195953

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195953.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195953.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195953.sdf

Formula	C₅H₅N₃O₂
MW	139.11
InChIKey	LEUHGHBIVGABDQ-KYDDBTJZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.96
logP	0.3382
PSA	89.1
MR	33.3957
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.61012
PM7_Total_Energy_ev	-1830.33994
PM7_Electronic_Energy_ev	-8021.58377
PM7_Dipole_Debye	3.73962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.735
PM7_LUMO_Energy_ev	-1.464
PM7_COSMO_Area_square_ang	158.46
PM7_COSMO_Volue_cubic_ang	150.49
PM7_Electron_Affinity_ev	1.464
PM7_Ionization_Energy_ev	9.735
PM7_Energy_Gap_ev	8.271
PM7_Global_Hardness_ev	4.1355
PM7_Global_Softness_ev	0.24180872929512756
PM7_Chemical_Potential_ev	-5.5995
PM7_Electronigativity_ev	5.5995
PM7_Back_Donation_Energy_ev	-1.033875
PM7_Electrophilicity_ev	3.7908838411316648
OPENEYE_Name	6-aminopyrazine-2-carboxylic acid
SMILES	c1c(nc(cn1)N)C(=O)O
Canonical_SMILES	Nc1cncc(n1)C(=O)O
InChI	1/C5H5N3O2/c6-4-2-7-1-3(8-4)5(9)10/h1-2H,(H2,6,8)(H,9,10)/f/h9H,6H2
InChI_3D	1S/C5H5N3O2/c6-4-2-7-1-3(8-4)5(9)10/h1-2H,(H2,6,8)(H,9,10)
AuxInfo	1/1/N:1,2,3,4,5,8,6,7,9,10/E:(9,10)/F:1,2,3,4,5,8,6,7,10,9/rA:15nCCCCCNNNOOHHHHH/rB:;d1;s2;s3;s1d2;s3d4;s4;d5;s5;s1;s2;s8;s8;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;3.2529,1.8757,0;-.8704,2.5026,0;-1.732,1.0001,0;-.4327,-.2506,0;2.1675,-.2506,0;3.2543,2.3757,0;3.6852,1.6245,0;-2.1658,1.2488,0;
Duplicates	CHEMBL5195953
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195953.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195953.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195953.sdf