CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103681_t0 (3789)

Formula C₈H₉N₅S₂

MW 239.31

InChIKey ITMFFGCMNZXSSG-JPLXFSRONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 1.9337

PSA 136.13

MR 65.4224

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 111.99498

PM7_Total_Energy_ev -2386.65262

PM7_Electronic_Energy_ev -14012.23281

PM7_Dipole_Debye 1.90226

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.953

PM7_LUMO_Energy_ev -1.149

PM7_COSMO_Area_square_ang 247.74

PM7_COSMO_Volue_cubic_ang 259

PM7_Electron_Affinity_ev 1.149

PM7_Ionization_Energy_ev 8.953

PM7_Energy_Gap_ev 7.804

PM7_Global_Hardness_ev 3.902

PM7_Global_Softness_ev 0.25627883136852897

PM7_Chemical_Potential_ev -5.051

PM7_Electronigativity_ev 5.051

PM7_Back_Donation_Energy_ev -0.9755

PM7_Electrophilicity_ev 3.2691697847257815

OPENEYE_Name (1~{Z})-5-amino-~{N}-methyl-3-(2-thienyl)-1,2,4-triazole-1-carboximidothioic acid

SMILES c1cc(sc1)c2nc(n(n2)C(=NC)S)N

Canonical_SMILES C/N=C(/n1nc(nc1N)c1cccs1)S

InChI 1/C8H9N5S2/c1-10-8(14)13-7(9)11-6(12-13)5-3-2-4-15-5/h2-4H,1H3,(H,10,14)(H2,9,11,12)/f/h14H,9H2

InChI_3D 1S/C8H9N5S2/c1-10-8(14)13-7(9)11-6(12-13)5-3-2-4-15-5/h2-4H,1H3,(H,10,14)(H2,9,11,12)

AuxInfo 1/1/N:8,1,2,3,4,5,6,7,13,11,9,10,12,15,14/F:m/rA:24nCCCCCCCCNNNNNSSHHHHHHHHH/rB:s1;d1;d2;s4;;;;s5d6;d5;w7s8;s6s7s10;s6;s3s4;s7;s1;s2;s3;s8;s8;s8;s13;s13;s15;/rC:1.898,-1.7644,0;1.5884,-.8119,0;1.0877,-2.3501,0;.5868,-.8097,0;;-1.308,.9518,0;-.5022,2.5426,0;-1.3705,4.0413,0;-1.0015,0,0;.3118,.9518,0;-1.369,3.0413,0;-.5007,1.5426,0;-2.2592,1.2604,0;.2762,-1.7651,0;.363,3.0439,0;2.3734,-1.9194,0;1.8827,-.4077,0;1.088,-2.8501,0;-.8705,4.042,0;-1.8705,4.0405,0;-1.3713,4.5413,0;-2.3633,1.7495,0;-2.6306,.9257,0;.3623,3.5439,0;

Duplicates CHEMBL103681_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103681_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103681_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103681_t0.sdf

Formula	C₈H₉N₅S₂
MW	239.31
InChIKey	ITMFFGCMNZXSSG-JPLXFSRONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	1.9337
PSA	136.13
MR	65.4224
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	111.99498
PM7_Total_Energy_ev	-2386.65262
PM7_Electronic_Energy_ev	-14012.23281
PM7_Dipole_Debye	1.90226
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.953
PM7_LUMO_Energy_ev	-1.149
PM7_COSMO_Area_square_ang	247.74
PM7_COSMO_Volue_cubic_ang	259
PM7_Electron_Affinity_ev	1.149
PM7_Ionization_Energy_ev	8.953
PM7_Energy_Gap_ev	7.804
PM7_Global_Hardness_ev	3.902
PM7_Global_Softness_ev	0.25627883136852897
PM7_Chemical_Potential_ev	-5.051
PM7_Electronigativity_ev	5.051
PM7_Back_Donation_Energy_ev	-0.9755
PM7_Electrophilicity_ev	3.2691697847257815
OPENEYE_Name	(1~{Z})-5-amino-~{N}-methyl-3-(2-thienyl)-1,2,4-triazole-1-carboximidothioic acid
SMILES	c1cc(sc1)c2nc(n(n2)C(=NC)S)N
Canonical_SMILES	C/N=C(/n1nc(nc1N)c1cccs1)S
InChI	1/C8H9N5S2/c1-10-8(14)13-7(9)11-6(12-13)5-3-2-4-15-5/h2-4H,1H3,(H,10,14)(H2,9,11,12)/f/h14H,9H2
InChI_3D	1S/C8H9N5S2/c1-10-8(14)13-7(9)11-6(12-13)5-3-2-4-15-5/h2-4H,1H3,(H,10,14)(H2,9,11,12)
AuxInfo	1/1/N:8,1,2,3,4,5,6,7,13,11,9,10,12,15,14/F:m/rA:24nCCCCCCCCNNNNNSSHHHHHHHHH/rB:s1;d1;d2;s4;;;;s5d6;d5;w7s8;s6s7s10;s6;s3s4;s7;s1;s2;s3;s8;s8;s8;s13;s13;s15;/rC:1.898,-1.7644,0;1.5884,-.8119,0;1.0877,-2.3501,0;.5868,-.8097,0;;-1.308,.9518,0;-.5022,2.5426,0;-1.3705,4.0413,0;-1.0015,0,0;.3118,.9518,0;-1.369,3.0413,0;-.5007,1.5426,0;-2.2592,1.2604,0;.2762,-1.7651,0;.363,3.0439,0;2.3734,-1.9194,0;1.8827,-.4077,0;1.088,-2.8501,0;-.8705,4.042,0;-1.8705,4.0405,0;-1.3713,4.5413,0;-2.3633,1.7495,0;-2.6306,.9257,0;.3623,3.5439,0;
Duplicates	CHEMBL103681_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103681_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103681_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103681_t0.sdf