CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187628_t0 (2529545)

Formula C₅H₄N₆O₂

MW 180.13

InChIKey GRTDCIJKOJDFER-QIQUEDJNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 18

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.8

logP -0.9164

PSA 109.58

MR 38.259

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.70213

PM7_Total_Energy_ev -2372.84249

PM7_Electronic_Energy_ev -11557.72532

PM7_Dipole_Debye 3.03168

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.121

PM7_LUMO_Energy_ev -1.518

PM7_COSMO_Area_square_ang 187.42

PM7_COSMO_Volue_cubic_ang 183.32

PM7_Electron_Affinity_ev 1.518

PM7_Ionization_Energy_ev 11.121

PM7_Energy_Gap_ev 9.603

PM7_Global_Hardness_ev 4.8015

PM7_Global_Softness_ev 0.2082682495053629

PM7_Chemical_Potential_ev -6.3195

PM7_Electronigativity_ev 6.3195

PM7_Back_Donation_Energy_ev -1.200375

PM7_Electrophilicity_ev 4.158708762886598

OPENEYE_Name 5-(1,2,4-triazol-4-yl)-1~{H}-1,2,4-triazole-3-carboxylic acid

SMILES c1nncn1c2nc(n[nH]2)C(=O)O

Canonical_SMILES OC(=O)c1nc([nH]n1)n1cnnc1

InChI 1/C5H4N6O2/c12-4(13)3-8-5(10-9-3)11-1-6-7-2-11/h1-2H,(H,12,13)(H,8,9,10)/f/h10,12H

InChI_3D 1S/C5H4N6O2/c12-4(13)3-8-5(10-9-3)11-1-6-7-2-11/h1-2H,(H,12,13)(H,8,9,10)

AuxInfo 1/1/N:1,2,3,5,4,6,7,8,9,10,11,12,13/E:(1,2)(6,7)(12,13)/F:1,2,3,5,4,6,7,8,9,10,11,13,12/E:(1,2)(6,7)/rA:17nCCCCCNNNNNNOOHHHH/rB:;;;s3;d1;d2s6;s3d4;d3;s4s9;s1s2s4;d5;s5;s1;s2;s10;s13;/rC:;-1.308,.9518,0;-2.9014,-1.7558,0;-1.5903,-.8082,0;-3.8533,-2.0621,0;.3118,.9518,0;-.5007,1.5426,0;-2.5903,-.8039,0;-2.0935,-2.3479,0;-1.2796,-1.7591,0;-1.0015,0,0;-4.5945,-1.3908,0;-4.0641,-3.0396,0;.2934,-.4049,0;-1.7836,1.1061,0;-.8041,-1.9137,0;-4.5401,-3.1927,0;

Duplicates CHEMBL5187628_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187628_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187628_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187628_t0.sdf

Formula	C₅H₄N₆O₂
MW	180.13
InChIKey	GRTDCIJKOJDFER-QIQUEDJNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	18
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.8
logP	-0.9164
PSA	109.58
MR	38.259
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.70213
PM7_Total_Energy_ev	-2372.84249
PM7_Electronic_Energy_ev	-11557.72532
PM7_Dipole_Debye	3.03168
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.121
PM7_LUMO_Energy_ev	-1.518
PM7_COSMO_Area_square_ang	187.42
PM7_COSMO_Volue_cubic_ang	183.32
PM7_Electron_Affinity_ev	1.518
PM7_Ionization_Energy_ev	11.121
PM7_Energy_Gap_ev	9.603
PM7_Global_Hardness_ev	4.8015
PM7_Global_Softness_ev	0.2082682495053629
PM7_Chemical_Potential_ev	-6.3195
PM7_Electronigativity_ev	6.3195
PM7_Back_Donation_Energy_ev	-1.200375
PM7_Electrophilicity_ev	4.158708762886598
OPENEYE_Name	5-(1,2,4-triazol-4-yl)-1~{H}-1,2,4-triazole-3-carboxylic acid
SMILES	c1nncn1c2nc(n[nH]2)C(=O)O
Canonical_SMILES	OC(=O)c1nc([nH]n1)n1cnnc1
InChI	1/C5H4N6O2/c12-4(13)3-8-5(10-9-3)11-1-6-7-2-11/h1-2H,(H,12,13)(H,8,9,10)/f/h10,12H
InChI_3D	1S/C5H4N6O2/c12-4(13)3-8-5(10-9-3)11-1-6-7-2-11/h1-2H,(H,12,13)(H,8,9,10)
AuxInfo	1/1/N:1,2,3,5,4,6,7,8,9,10,11,12,13/E:(1,2)(6,7)(12,13)/F:1,2,3,5,4,6,7,8,9,10,11,13,12/E:(1,2)(6,7)/rA:17nCCCCCNNNNNNOOHHHH/rB:;;;s3;d1;d2s6;s3d4;d3;s4s9;s1s2s4;d5;s5;s1;s2;s10;s13;/rC:;-1.308,.9518,0;-2.9014,-1.7558,0;-1.5903,-.8082,0;-3.8533,-2.0621,0;.3118,.9518,0;-.5007,1.5426,0;-2.5903,-.8039,0;-2.0935,-2.3479,0;-1.2796,-1.7591,0;-1.0015,0,0;-4.5945,-1.3908,0;-4.0641,-3.0396,0;.2934,-.4049,0;-1.7836,1.1061,0;-.8041,-1.9137,0;-4.5401,-3.1927,0;
Duplicates	CHEMBL5187628_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187628_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187628_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187628_t0.sdf