CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192076_m2 (2534445)

Formula C₁₂H₁₄N₃O₂

MW 232.26

InChIKey HYSSEFVESMMHAH-NETKMDRKNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 3

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 -0.35

logP 1.6202

PSA 66.32

MR 65.6803

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.01644

PM7_Total_Energy_ev -2812.40528

PM7_Electronic_Energy_ev -18367.68973

PM7_Dipole_Debye 13.30618

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.985

PM7_LUMO_Energy_ev 2.959

PM7_COSMO_Area_square_ang 249.96

PM7_COSMO_Volue_cubic_ang 281.94

PM7_Electron_Affinity_ev -2.959

PM7_Ionization_Energy_ev 4.985

PM7_Energy_Gap_ev 7.944

PM7_Global_Hardness_ev 3.972

PM7_Global_Softness_ev 0.25176233635448136

PM7_Chemical_Potential_ev -1.013

PM7_Electronigativity_ev 1.013

PM7_Back_Donation_Energy_ev -0.993

PM7_Electrophilicity_ev 0.1291753524672709

OPENEYE_Name 3-(6-azaspiro[2.5]octan-6-yl)pyrazine-2-carboxylate

SMILES c1cnc(c(n1)C(=O)[O-])N2CCC3(CC3)CC2

Canonical_SMILES OC(=O)c1nccnc1N1CCC2(CC1)CC2

InChI 1/C12H15N3O2/c16-11(17)9-10(14-6-5-13-9)15-7-3-12(1-2-12)4-8-15/h5-6H,1-4,7-8H2,(H,16,17)/p-1/fC12H14N3O2/q-1

InChI_3D 1S/C12H15N3O2/c16-11(17)9-10(14-6-5-13-9)15-7-3-12(1-2-12)4-8-15/h5-6H,1-4,7-8H2,(H,16,17)

AuxInfo 1/1/N:6,7,8,9,1,2,10,11,3,4,5,12,13,14,15,16,17/E:(1,2)(3,4)(7,8)(16,17)/F:m/E:m/rA:31nCCCCCCCCCCCCNNNO-OHHHHHHHHHHHHHH/rB:d1;;s3;s3;;s6;;;s8;s9;s6s7s8s9;s1d3;s2d4;s4s10s11;s5;d5;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:-3.0049,-.013,0;-2.5061,.8595,0;-1.4988,-.874,0;-1,-.0014,0;-.6194,-2.387,0;2.8796,.5079,0;2.8852,-.4982,0;1.5112,-.866,0;1.5112,.8716,0;.5056,-.866,0;.5056,.8716,0;2.0112,0,0;-2.4988,-.8755,0;-1.5012,.8697,0;;.3806,-2.3841,0;-1.1169,-3.2545,0;-3.5049,-.0159,0;-2.7592,1.2908,0;2.706,.9768,0;3.3715,.5975,0;3.3781,-.5823,0;2.7168,-.969,0;1.981,-1.037,0;1.4244,-1.3584,0;1.4248,1.3641,0;1.9814,1.0417,0;.5932,-1.3583,0;.0363,-1.0385,0;.036,1.0433,0;.5928,1.3639,0;

Duplicates CHEMBL5192076_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192076_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192076_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192076_m2.sdf

Formula	C₁₂H₁₄N₃O₂
MW	232.26
InChIKey	HYSSEFVESMMHAH-NETKMDRKNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	3
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	-0.35
logP	1.6202
PSA	66.32
MR	65.6803
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.01644
PM7_Total_Energy_ev	-2812.40528
PM7_Electronic_Energy_ev	-18367.68973
PM7_Dipole_Debye	13.30618
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.985
PM7_LUMO_Energy_ev	2.959
PM7_COSMO_Area_square_ang	249.96
PM7_COSMO_Volue_cubic_ang	281.94
PM7_Electron_Affinity_ev	-2.959
PM7_Ionization_Energy_ev	4.985
PM7_Energy_Gap_ev	7.944
PM7_Global_Hardness_ev	3.972
PM7_Global_Softness_ev	0.25176233635448136
PM7_Chemical_Potential_ev	-1.013
PM7_Electronigativity_ev	1.013
PM7_Back_Donation_Energy_ev	-0.993
PM7_Electrophilicity_ev	0.1291753524672709
OPENEYE_Name	3-(6-azaspiro[2.5]octan-6-yl)pyrazine-2-carboxylate
SMILES	c1cnc(c(n1)C(=O)[O-])N2CCC3(CC3)CC2
Canonical_SMILES	OC(=O)c1nccnc1N1CCC2(CC1)CC2
InChI	1/C12H15N3O2/c16-11(17)9-10(14-6-5-13-9)15-7-3-12(1-2-12)4-8-15/h5-6H,1-4,7-8H2,(H,16,17)/p-1/fC12H14N3O2/q-1
InChI_3D	1S/C12H15N3O2/c16-11(17)9-10(14-6-5-13-9)15-7-3-12(1-2-12)4-8-15/h5-6H,1-4,7-8H2,(H,16,17)
AuxInfo	1/1/N:6,7,8,9,1,2,10,11,3,4,5,12,13,14,15,16,17/E:(1,2)(3,4)(7,8)(16,17)/F:m/E:m/rA:31nCCCCCCCCCCCCNNNO-OHHHHHHHHHHHHHH/rB:d1;;s3;s3;;s6;;;s8;s9;s6s7s8s9;s1d3;s2d4;s4s10s11;s5;d5;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:-3.0049,-.013,0;-2.5061,.8595,0;-1.4988,-.874,0;-1,-.0014,0;-.6194,-2.387,0;2.8796,.5079,0;2.8852,-.4982,0;1.5112,-.866,0;1.5112,.8716,0;.5056,-.866,0;.5056,.8716,0;2.0112,0,0;-2.4988,-.8755,0;-1.5012,.8697,0;;.3806,-2.3841,0;-1.1169,-3.2545,0;-3.5049,-.0159,0;-2.7592,1.2908,0;2.706,.9768,0;3.3715,.5975,0;3.3781,-.5823,0;2.7168,-.969,0;1.981,-1.037,0;1.4244,-1.3584,0;1.4248,1.3641,0;1.9814,1.0417,0;.5932,-1.3583,0;.0363,-1.0385,0;.036,1.0433,0;.5928,1.3639,0;
Duplicates	CHEMBL5192076_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192076_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192076_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192076_m2.sdf