CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198302_m2 (2541216)

Formula C₉H₁₂N₃O₂

MW 194.21

InChIKey MLDOFRFWVNCYQI-CPVWHBRONA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 5

Unbranched_Chain 2

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 -0.61

logP 1.3157

PSA 75.11

MR 52.718

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.66971

PM7_Total_Energy_ev -2418.28894

PM7_Electronic_Energy_ev -13846.71085

PM7_Dipole_Debye 11.6738

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.029

PM7_LUMO_Energy_ev 3.062

PM7_COSMO_Area_square_ang 224.33

PM7_COSMO_Volue_cubic_ang 236.2

PM7_Electron_Affinity_ev -3.062

PM7_Ionization_Energy_ev 5.029

PM7_Energy_Gap_ev 8.091

PM7_Global_Hardness_ev 4.0455

PM7_Global_Softness_ev 0.24718823384006922

PM7_Chemical_Potential_ev -0.9835

PM7_Electronigativity_ev 0.9835

PM7_Back_Donation_Energy_ev -1.011375

PM7_Electrophilicity_ev 0.11954915956000495

OPENEYE_Name 3-(isobutylamino)pyrazine-2-carboxylate

SMILES c1cnc(c(n1)C(=O)[O-])NCC(C)C

Canonical_SMILES CC(CNc1nccnc1C(=O)O)C

InChI 1/C9H13N3O2/c1-6(2)5-12-8-7(9(13)14)10-3-4-11-8/h3-4,6H,5H2,1-2H3,(H,11,12)(H,13,14)/p-1/fC9H12N3O2/h12H/q-1

InChI_3D 1S/C9H13N3O2/c1-6(2)5-12-8-7(9(13)14)10-3-4-11-8/h3-4,6H,5H2,1-2H3,(H,11,12)(H,13,14)

AuxInfo 1/1/N:6,7,1,2,8,9,3,4,5,10,11,12,13,14/E:(1,2)(13,14)/F:m/E:m/rA:26nCCCCCCCCCNNNO-OHHHHHHHHHHHH/rB:d1;;s3;s3;;;;s6s7s8;s1d3;s2d4;s4s8;s5;d5;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s9;s12;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;2.6001,-.5012,0;3.608,3.4997,0;2.6109,4.5026,0;2.6052,2.5026,0;2.608,3.5026,0;.8674,-.4976,0;.8674,1.5126,0;2.6023,1.5026,0;3.4668,-.0024,0;2.5987,-1.5012,0;-.4327,-.2506,0;-.4337,1.2538,0;3.6066,2.9997,0;3.6095,3.9997,0;4.108,3.4983,0;3.1109,4.5011,0;2.1109,4.504,0;2.6124,5.0026,0;3.1052,2.5011,0;2.1052,2.504,0;2.108,3.504,0;3.0346,1.2513,0;

Duplicates CHEMBL5198302_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198302_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198302_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198302_m2.sdf

Formula	C₉H₁₂N₃O₂
MW	194.21
InChIKey	MLDOFRFWVNCYQI-CPVWHBRONA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	5
Unbranched_Chain	2
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	-0.61
logP	1.3157
PSA	75.11
MR	52.718
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.66971
PM7_Total_Energy_ev	-2418.28894
PM7_Electronic_Energy_ev	-13846.71085
PM7_Dipole_Debye	11.6738
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.029
PM7_LUMO_Energy_ev	3.062
PM7_COSMO_Area_square_ang	224.33
PM7_COSMO_Volue_cubic_ang	236.2
PM7_Electron_Affinity_ev	-3.062
PM7_Ionization_Energy_ev	5.029
PM7_Energy_Gap_ev	8.091
PM7_Global_Hardness_ev	4.0455
PM7_Global_Softness_ev	0.24718823384006922
PM7_Chemical_Potential_ev	-0.9835
PM7_Electronigativity_ev	0.9835
PM7_Back_Donation_Energy_ev	-1.011375
PM7_Electrophilicity_ev	0.11954915956000495
OPENEYE_Name	3-(isobutylamino)pyrazine-2-carboxylate
SMILES	c1cnc(c(n1)C(=O)[O-])NCC(C)C
Canonical_SMILES	CC(CNc1nccnc1C(=O)O)C
InChI	1/C9H13N3O2/c1-6(2)5-12-8-7(9(13)14)10-3-4-11-8/h3-4,6H,5H2,1-2H3,(H,11,12)(H,13,14)/p-1/fC9H12N3O2/h12H/q-1
InChI_3D	1S/C9H13N3O2/c1-6(2)5-12-8-7(9(13)14)10-3-4-11-8/h3-4,6H,5H2,1-2H3,(H,11,12)(H,13,14)
AuxInfo	1/1/N:6,7,1,2,8,9,3,4,5,10,11,12,13,14/E:(1,2)(13,14)/F:m/E:m/rA:26nCCCCCCCCCNNNO-OHHHHHHHHHHHH/rB:d1;;s3;s3;;;;s6s7s8;s1d3;s2d4;s4s8;s5;d5;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s9;s12;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;2.6001,-.5012,0;3.608,3.4997,0;2.6109,4.5026,0;2.6052,2.5026,0;2.608,3.5026,0;.8674,-.4976,0;.8674,1.5126,0;2.6023,1.5026,0;3.4668,-.0024,0;2.5987,-1.5012,0;-.4327,-.2506,0;-.4337,1.2538,0;3.6066,2.9997,0;3.6095,3.9997,0;4.108,3.4983,0;3.1109,4.5011,0;2.1109,4.504,0;2.6124,5.0026,0;3.1052,2.5011,0;2.1052,2.504,0;2.108,3.504,0;3.0346,1.2513,0;
Duplicates	CHEMBL5198302_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198302_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198302_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198302_m2.sdf