CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187628_t1 (2529546)

Formula C₅H₃N₆O₂

MW 179.12

InChIKey GRTDCIJKOJDFER-NIVPNSIPNA-M

Entry_Date 2023-09-01

Net_Charge -1

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 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.43

logP -0.9164

PSA 109.58

MR 38.259

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.24905

PM7_Total_Energy_ev -2362.29303

PM7_Electronic_Energy_ev -11267.22181

PM7_Dipole_Debye 7.23563

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -6.212

PM7_LUMO_Energy_ev 2.298

PM7_COSMO_Area_square_ang 185.41

PM7_COSMO_Volue_cubic_ang 181.98

PM7_Electron_Affinity_ev -2.298

PM7_Ionization_Energy_ev 6.212

PM7_Energy_Gap_ev 8.51

PM7_Global_Hardness_ev 4.255

PM7_Global_Softness_ev 0.23501762632197415

PM7_Chemical_Potential_ev -1.957

PM7_Electronigativity_ev 1.957

PM7_Back_Donation_Energy_ev -1.06375

PM7_Electrophilicity_ev 0.4500410105757932

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

SMILES c1nncn1c2nc([nH]n2)C(=O)[O-]

Canonical_SMILES OC(=O)c1[nH]nc(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)/p-1/fC5H3N6O2/h9H/q-1

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:m/E:m/rA:16nCCCCCNNNNNNOO-HHH/rB:;;;s3;d1;d2s6;d3s4;s3;d4s9;s1s2s4;d5;s5;s1;s2;s9;/rC:;-1.308,.9518,0;-2.0915,-2.3463,0;-1.5903,-.8082,0;-2.0912,-3.3463,0;.3118,.9518,0;-.5007,1.5426,0;-1.281,-1.7608,0;-2.9028,-1.761,0;-2.5919,-.8057,0;-1.0015,0,0;-2.9571,-3.8466,0;-1.225,-3.846,0;.2934,-.4049,0;-1.7836,1.1061,0;-3.3781,-1.9162,0;

Duplicates CHEMBL5187628_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187628_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187628_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187628_t1.sdf

Formula	C₅H₃N₆O₂
MW	179.12
InChIKey	GRTDCIJKOJDFER-NIVPNSIPNA-M
Entry_Date	2023-09-01
Net_Charge	-1
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	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.43
logP	-0.9164
PSA	109.58
MR	38.259
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.24905
PM7_Total_Energy_ev	-2362.29303
PM7_Electronic_Energy_ev	-11267.22181
PM7_Dipole_Debye	7.23563
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-6.212
PM7_LUMO_Energy_ev	2.298
PM7_COSMO_Area_square_ang	185.41
PM7_COSMO_Volue_cubic_ang	181.98
PM7_Electron_Affinity_ev	-2.298
PM7_Ionization_Energy_ev	6.212
PM7_Energy_Gap_ev	8.51
PM7_Global_Hardness_ev	4.255
PM7_Global_Softness_ev	0.23501762632197415
PM7_Chemical_Potential_ev	-1.957
PM7_Electronigativity_ev	1.957
PM7_Back_Donation_Energy_ev	-1.06375
PM7_Electrophilicity_ev	0.4500410105757932
OPENEYE_Name	3-(1,2,4-triazol-4-yl)-1~{H}-1,2,4-triazole-5-carboxylate
SMILES	c1nncn1c2nc([nH]n2)C(=O)[O-]
Canonical_SMILES	OC(=O)c1[nH]nc(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)/p-1/fC5H3N6O2/h9H/q-1
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:m/E:m/rA:16nCCCCCNNNNNNOO-HHH/rB:;;;s3;d1;d2s6;d3s4;s3;d4s9;s1s2s4;d5;s5;s1;s2;s9;/rC:;-1.308,.9518,0;-2.0915,-2.3463,0;-1.5903,-.8082,0;-2.0912,-3.3463,0;.3118,.9518,0;-.5007,1.5426,0;-1.281,-1.7608,0;-2.9028,-1.761,0;-2.5919,-.8057,0;-1.0015,0,0;-2.9571,-3.8466,0;-1.225,-3.846,0;.2934,-.4049,0;-1.7836,1.1061,0;-3.3781,-1.9162,0;
Duplicates	CHEMBL5187628_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187628_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187628_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187628_t1.sdf