CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190383_m2 (2532597)

Formula C₁₃H₁₂N₃O₂

MW 242.26

InChIKey BKPSMAAWEYFBEX-WCYUTOTQNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 5

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 -0.02

logP 1.8112

PSA 66.32

MR 67.6853

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.83185

PM7_Total_Energy_ev -2908.42999

PM7_Electronic_Energy_ev -18665.32975

PM7_Dipole_Debye 11.63332

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.248

PM7_LUMO_Energy_ev 2.625

PM7_COSMO_Area_square_ang 261

PM7_COSMO_Volue_cubic_ang 287.44

PM7_Electron_Affinity_ev -2.625

PM7_Ionization_Energy_ev 5.248

PM7_Energy_Gap_ev 7.873

PM7_Global_Hardness_ev 3.9365

PM7_Global_Softness_ev 0.2540327702273593

PM7_Chemical_Potential_ev -1.3115

PM7_Electronigativity_ev 1.3115

PM7_Back_Donation_Energy_ev -0.984125

PM7_Electrophilicity_ev 0.21847227867394894

OPENEYE_Name 3-[benzyl(methyl)amino]pyrazine-2-carboxylate

SMILES c1ccc(cc1)CN(c2c(nccn2)C(=O)[O-])C

Canonical_SMILES CN(c1nccnc1C(=O)O)Cc1ccccc1

InChI 1/C13H13N3O2/c1-16(9-10-5-3-2-4-6-10)12-11(13(17)18)14-7-8-15-12/h2-8H,9H2,1H3,(H,17,18)/p-1/fC13H12N3O2/q-1

InChI_3D 1S/C13H13N3O2/c1-16(9-10-5-3-2-4-6-10)12-11(13(17)18)14-7-8-15-12/h2-8H,9H2,1H3,(H,17,18)

AuxInfo 1/1/N:12,1,2,3,4,5,6,7,13,8,9,10,11,14,15,16,17,18/E:(3,4)(5,6)(17,18)/F:m/E:m/rA:30nCCCCCCCCCCCCCNNNO-OHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;;s9;s9;;s8;s6d9;s7d10;s10s12s13;s11;d11;s1;s2;s3;s4;s5;s6;s7;s12;s12;s12;s13;s13;/rC:2.6139,5.513,0;1.7449,5.018,0;3.4799,5.013,0;1.742,4.0128,0;3.477,4.0078,0;;0,1.0051,0;2.608,3.5026,0;1.7348,0,0;1.7348,1.0051,0;3.2491,-.8771,0;3.4668,1.0001,0;2.6052,2.5026,0;.8674,-.4976,0;.8674,1.5126,0;2.6023,1.5026,0;4.1158,-.3783,0;3.2477,-1.8771,0;2.6153,6.013,0;1.313,5.2699,0;3.9133,5.2624,0;1.3076,3.7653,0;3.91,3.7578,0;-.4327,-.2506,0;-.4337,1.2538,0;3.7181,1.4324,0;3.2156,.5678,0;3.8991,.7488,0;2.1052,2.504,0;3.1052,2.5011,0;

Duplicates CHEMBL5190383_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190383_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190383_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190383_m2.sdf

Formula	C₁₃H₁₂N₃O₂
MW	242.26
InChIKey	BKPSMAAWEYFBEX-WCYUTOTQNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	5
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	-0.02
logP	1.8112
PSA	66.32
MR	67.6853
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.83185
PM7_Total_Energy_ev	-2908.42999
PM7_Electronic_Energy_ev	-18665.32975
PM7_Dipole_Debye	11.63332
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.248
PM7_LUMO_Energy_ev	2.625
PM7_COSMO_Area_square_ang	261
PM7_COSMO_Volue_cubic_ang	287.44
PM7_Electron_Affinity_ev	-2.625
PM7_Ionization_Energy_ev	5.248
PM7_Energy_Gap_ev	7.873
PM7_Global_Hardness_ev	3.9365
PM7_Global_Softness_ev	0.2540327702273593
PM7_Chemical_Potential_ev	-1.3115
PM7_Electronigativity_ev	1.3115
PM7_Back_Donation_Energy_ev	-0.984125
PM7_Electrophilicity_ev	0.21847227867394894
OPENEYE_Name	3-[benzyl(methyl)amino]pyrazine-2-carboxylate
SMILES	c1ccc(cc1)CN(c2c(nccn2)C(=O)[O-])C
Canonical_SMILES	CN(c1nccnc1C(=O)O)Cc1ccccc1
InChI	1/C13H13N3O2/c1-16(9-10-5-3-2-4-6-10)12-11(13(17)18)14-7-8-15-12/h2-8H,9H2,1H3,(H,17,18)/p-1/fC13H12N3O2/q-1
InChI_3D	1S/C13H13N3O2/c1-16(9-10-5-3-2-4-6-10)12-11(13(17)18)14-7-8-15-12/h2-8H,9H2,1H3,(H,17,18)
AuxInfo	1/1/N:12,1,2,3,4,5,6,7,13,8,9,10,11,14,15,16,17,18/E:(3,4)(5,6)(17,18)/F:m/E:m/rA:30nCCCCCCCCCCCCCNNNO-OHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;;s9;s9;;s8;s6d9;s7d10;s10s12s13;s11;d11;s1;s2;s3;s4;s5;s6;s7;s12;s12;s12;s13;s13;/rC:2.6139,5.513,0;1.7449,5.018,0;3.4799,5.013,0;1.742,4.0128,0;3.477,4.0078,0;;0,1.0051,0;2.608,3.5026,0;1.7348,0,0;1.7348,1.0051,0;3.2491,-.8771,0;3.4668,1.0001,0;2.6052,2.5026,0;.8674,-.4976,0;.8674,1.5126,0;2.6023,1.5026,0;4.1158,-.3783,0;3.2477,-1.8771,0;2.6153,6.013,0;1.313,5.2699,0;3.9133,5.2624,0;1.3076,3.7653,0;3.91,3.7578,0;-.4327,-.2506,0;-.4337,1.2538,0;3.7181,1.4324,0;3.2156,.5678,0;3.8991,.7488,0;2.1052,2.504,0;3.1052,2.5011,0;
Duplicates	CHEMBL5190383_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190383_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190383_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190383_m2.sdf