CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196335_m2 (2539106)

Formula C₁₂H₁₅N₄O₃

MW 263.28

InChIKey JUNFXLLQIVPMEF-MJECZQLJNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.63

logP 1.93

PSA 118.2

MR 69.6294

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.54759

PM7_Total_Energy_ev -3309.73989

PM7_Electronic_Energy_ev -21206.80527

PM7_Dipole_Debye 24.48532

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.177

PM7_LUMO_Energy_ev 2.545

PM7_COSMO_Area_square_ang 282.17

PM7_COSMO_Volue_cubic_ang 299.71

PM7_Electron_Affinity_ev -2.545

PM7_Ionization_Energy_ev 5.177

PM7_Energy_Gap_ev 7.722

PM7_Global_Hardness_ev 3.861

PM7_Global_Softness_ev 0.259000259000259

PM7_Chemical_Potential_ev -1.316

PM7_Electronigativity_ev 1.316

PM7_Back_Donation_Energy_ev -0.96525

PM7_Electrophilicity_ev 0.2242755762755763

OPENEYE_Name 3-amino-5-(cyclohexanecarbonylamino)pyrazine-2-carboxylate

SMILES c1c(nc(c(n1)C(=O)[O-])N)NC(=O)C2CCCCC2

Canonical_SMILES O=C(C1CCCCC1)Nc1cnc(c(n1)N)C(=O)O

InChI 1/C12H16N4O3/c13-10-9(12(18)19)14-6-8(15-10)16-11(17)7-4-2-1-3-5-7/h6-7H,1-5H2,(H,18,19)(H3,13,15,16,17)/p-1/fC12H15N4O3/h16H,13H2/q-1

InChI_3D 1S/C12H16N4O3/c13-10-9(12(18)19)14-6-8(15-10)16-11(17)7-4-2-1-3-5-7/h6-7H,1-5H2,(H,18,19)(H3,13,15,16,17)

AuxInfo 1/1/N:7,8,9,10,11,1,12,3,2,4,6,5,15,13,14,16,19,17,18/E:(2,3)(4,5)(18,19)/F:m/E:m/rA:34nCCCCCCCCCCCCNNNNO-OOHHHHHHHHHHHHHHH/rB:;d1;s2;s2;;;s7;s7;s8;s9;s6s10s11;s1d2;s3d4;s4;s3s6;s5;d5;d6;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;s15;s16;/rC:;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.6001,-.5012,0;-1.732,1.0001,0;-5.2282,1.512,0;-4.5839,.7472,0;-4.8935,2.4543,0;-3.5949,.9265,0;-3.9045,2.6337,0;-3.2501,1.8707,0;.8674,-.4976,0;.8674,1.5126,0;3.2529,1.8757,0;-.8675,1.5026,0;3.4668,-.0024,0;2.5987,-1.5012,0;-1.7292,.0001,0;-.4327,-.2506,0;-5.6627,1.7595,0;-5.5482,1.1277,0;-5.0162,.4959,0;-4.4111,.278,0;-4.8964,2.9543,0;-5.3865,2.5378,0;-3.5934,.4265,0;-3.1024,.8402,0;-3.4737,2.8875,0;-4.0787,3.1024,0;-2.9313,2.2559,0;3.2543,2.3757,0;3.6852,1.6245,0;-.8689,2.0026,0;

Duplicates CHEMBL5196335_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196335_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196335_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196335_m2.sdf

Formula	C₁₂H₁₅N₄O₃
MW	263.28
InChIKey	JUNFXLLQIVPMEF-MJECZQLJNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.63
logP	1.93
PSA	118.2
MR	69.6294
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.54759
PM7_Total_Energy_ev	-3309.73989
PM7_Electronic_Energy_ev	-21206.80527
PM7_Dipole_Debye	24.48532
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.177
PM7_LUMO_Energy_ev	2.545
PM7_COSMO_Area_square_ang	282.17
PM7_COSMO_Volue_cubic_ang	299.71
PM7_Electron_Affinity_ev	-2.545
PM7_Ionization_Energy_ev	5.177
PM7_Energy_Gap_ev	7.722
PM7_Global_Hardness_ev	3.861
PM7_Global_Softness_ev	0.259000259000259
PM7_Chemical_Potential_ev	-1.316
PM7_Electronigativity_ev	1.316
PM7_Back_Donation_Energy_ev	-0.96525
PM7_Electrophilicity_ev	0.2242755762755763
OPENEYE_Name	3-amino-5-(cyclohexanecarbonylamino)pyrazine-2-carboxylate
SMILES	c1c(nc(c(n1)C(=O)[O-])N)NC(=O)C2CCCCC2
Canonical_SMILES	O=C(C1CCCCC1)Nc1cnc(c(n1)N)C(=O)O
InChI	1/C12H16N4O3/c13-10-9(12(18)19)14-6-8(15-10)16-11(17)7-4-2-1-3-5-7/h6-7H,1-5H2,(H,18,19)(H3,13,15,16,17)/p-1/fC12H15N4O3/h16H,13H2/q-1
InChI_3D	1S/C12H16N4O3/c13-10-9(12(18)19)14-6-8(15-10)16-11(17)7-4-2-1-3-5-7/h6-7H,1-5H2,(H,18,19)(H3,13,15,16,17)
AuxInfo	1/1/N:7,8,9,10,11,1,12,3,2,4,6,5,15,13,14,16,19,17,18/E:(2,3)(4,5)(18,19)/F:m/E:m/rA:34nCCCCCCCCCCCCNNNNO-OOHHHHHHHHHHHHHHH/rB:;d1;s2;s2;;;s7;s7;s8;s9;s6s10s11;s1d2;s3d4;s4;s3s6;s5;d5;d6;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;s15;s16;/rC:;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.6001,-.5012,0;-1.732,1.0001,0;-5.2282,1.512,0;-4.5839,.7472,0;-4.8935,2.4543,0;-3.5949,.9265,0;-3.9045,2.6337,0;-3.2501,1.8707,0;.8674,-.4976,0;.8674,1.5126,0;3.2529,1.8757,0;-.8675,1.5026,0;3.4668,-.0024,0;2.5987,-1.5012,0;-1.7292,.0001,0;-.4327,-.2506,0;-5.6627,1.7595,0;-5.5482,1.1277,0;-5.0162,.4959,0;-4.4111,.278,0;-4.8964,2.9543,0;-5.3865,2.5378,0;-3.5934,.4265,0;-3.1024,.8402,0;-3.4737,2.8875,0;-4.0787,3.1024,0;-2.9313,2.2559,0;3.2543,2.3757,0;3.6852,1.6245,0;-.8689,2.0026,0;
Duplicates	CHEMBL5196335_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196335_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196335_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196335_m2.sdf