CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189083_m2 (2531116)

Formula C₇H₈N₃O₂

MW 166.16

InChIKey KHNZQMJQYJGOEV-HJLAQVECNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.69

logP 0.6796

PSA 75.11

MR 43.104

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.80125

PM7_Total_Energy_ev -2118.11167

PM7_Electronic_Energy_ev -10310.03018

PM7_Dipole_Debye 18.23822

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.846

PM7_LUMO_Energy_ev 3.023

PM7_COSMO_Area_square_ang 196.33

PM7_COSMO_Volue_cubic_ang 192.79

PM7_Electron_Affinity_ev -3.023

PM7_Ionization_Energy_ev 4.846

PM7_Energy_Gap_ev 7.869

PM7_Global_Hardness_ev 3.9345

PM7_Global_Softness_ev 0.25416190113102044

PM7_Chemical_Potential_ev -0.9115

PM7_Electronigativity_ev 0.9115

PM7_Back_Donation_Energy_ev -0.983625

PM7_Electrophilicity_ev 0.10558295209048163

OPENEYE_Name 5-(ethylamino)pyrazine-2-carboxylate

SMILES c1c(ncc(n1)NCC)C(=O)[O-]

Canonical_SMILES CCNc1cnc(cn1)C(=O)O

InChI 1/C7H9N3O2/c1-2-8-6-4-9-5(3-10-6)7(11)12/h3-4H,2H2,1H3,(H,8,10)(H,11,12)/p-1/fC7H8N3O2/h8H/q-1

InChI_3D 1S/C7H9N3O2/c1-2-8-6-4-9-5(3-10-6)7(11)12/h3-4H,2H2,1H3,(H,8,10)(H,11,12)

AuxInfo 1/1/N:6,7,1,2,3,4,5,10,8,9,11,12/E:(11,12)/F:m/E:m/rA:20nCCCCCCCNNNO-OHHHHHHHH/rB:;d1;s2;s3;;s6;d2s3;s1d4;s4s7;s5;d5;s1;s2;s6;s6;s6;s7;s7;s10;/rC:0,1.0051,0;1.7348,0,0;;1.7348,1.0051,0;-.8653,-.5012,0;2.608,3.5026,0;2.6052,2.5026,0;.8674,-.4976,0;.8674,1.5126,0;2.6023,1.5026,0;-.864,-1.5012,0;-1.732,-.0024,0;-.4337,1.2538,0;2.1675,-.2506,0;2.108,3.504,0;3.108,3.5011,0;2.6095,4.0026,0;3.1052,2.5011,0;2.1052,2.504,0;3.0346,1.2513,0;

Duplicates CHEMBL5189083_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189083_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189083_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189083_m2.sdf

Formula	C₇H₈N₃O₂
MW	166.16
InChIKey	KHNZQMJQYJGOEV-HJLAQVECNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.69
logP	0.6796
PSA	75.11
MR	43.104
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.80125
PM7_Total_Energy_ev	-2118.11167
PM7_Electronic_Energy_ev	-10310.03018
PM7_Dipole_Debye	18.23822
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.846
PM7_LUMO_Energy_ev	3.023
PM7_COSMO_Area_square_ang	196.33
PM7_COSMO_Volue_cubic_ang	192.79
PM7_Electron_Affinity_ev	-3.023
PM7_Ionization_Energy_ev	4.846
PM7_Energy_Gap_ev	7.869
PM7_Global_Hardness_ev	3.9345
PM7_Global_Softness_ev	0.25416190113102044
PM7_Chemical_Potential_ev	-0.9115
PM7_Electronigativity_ev	0.9115
PM7_Back_Donation_Energy_ev	-0.983625
PM7_Electrophilicity_ev	0.10558295209048163
OPENEYE_Name	5-(ethylamino)pyrazine-2-carboxylate
SMILES	c1c(ncc(n1)NCC)C(=O)[O-]
Canonical_SMILES	CCNc1cnc(cn1)C(=O)O
InChI	1/C7H9N3O2/c1-2-8-6-4-9-5(3-10-6)7(11)12/h3-4H,2H2,1H3,(H,8,10)(H,11,12)/p-1/fC7H8N3O2/h8H/q-1
InChI_3D	1S/C7H9N3O2/c1-2-8-6-4-9-5(3-10-6)7(11)12/h3-4H,2H2,1H3,(H,8,10)(H,11,12)
AuxInfo	1/1/N:6,7,1,2,3,4,5,10,8,9,11,12/E:(11,12)/F:m/E:m/rA:20nCCCCCCCNNNO-OHHHHHHHH/rB:;d1;s2;s3;;s6;d2s3;s1d4;s4s7;s5;d5;s1;s2;s6;s6;s6;s7;s7;s10;/rC:0,1.0051,0;1.7348,0,0;;1.7348,1.0051,0;-.8653,-.5012,0;2.608,3.5026,0;2.6052,2.5026,0;.8674,-.4976,0;.8674,1.5126,0;2.6023,1.5026,0;-.864,-1.5012,0;-1.732,-.0024,0;-.4337,1.2538,0;2.1675,-.2506,0;2.108,3.504,0;3.108,3.5011,0;2.6095,4.0026,0;3.1052,2.5011,0;2.1052,2.504,0;3.0346,1.2513,0;
Duplicates	CHEMBL5189083_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189083_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189083_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189083_m2.sdf