CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103292 (3395)

Formula C₅H₆N₆S

MW 182.2

InChIKey LFLBTCZGQKCNPH-MDVJYLRGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.18

logP 0.4046

PSA 107.29

MR 44.7024

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 111.37033

PM7_Total_Energy_ev -1987.03614

PM7_Electronic_Energy_ev -10402.83355

PM7_Dipole_Debye 6.12854

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.294

PM7_LUMO_Energy_ev -1.248

PM7_COSMO_Area_square_ang 190.07

PM7_COSMO_Volue_cubic_ang 190.42

PM7_Electron_Affinity_ev 1.248

PM7_Ionization_Energy_ev 9.294

PM7_Energy_Gap_ev 8.046

PM7_Global_Hardness_ev 4.023

PM7_Global_Softness_ev 0.24857071836937608

PM7_Chemical_Potential_ev -5.271

PM7_Electronigativity_ev 5.271

PM7_Back_Donation_Energy_ev -1.00575

PM7_Electrophilicity_ev 3.4530749440715884

OPENEYE_Name 7-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-amine

SMILES c1nc2nc(nc(n2n1)SC)N

Canonical_SMILES CSc1nc(N)nc2n1ncn2

InChI 1/C5H6N6S/c1-12-5-10-3(6)9-4-7-2-8-11(4)5/h2H,1H3,(H2,6,7,8,9)/f/h6H2

InChI_3D 1S/C5H6N6S/c1-12-5-10-3(6)9-4-7-2-8-11(4)5/h2H,1H3,(H2,6,7,8,9)

AuxInfo 1/1/N:5,1,3,2,4,11,6,7,8,9,10,12/F:m/rA:18nCCCCCNNNNNNSHHHHHH/rB:;;;;s1d2;d1;s2d3;s3d4;s2s4s7;s3;s4s5;s1;s5;s5;s5;s11;s11;/rC:3.2858,.5022,0;1.736,-.0013,0;;.868,1.5137,0;1.734,3.0137,0;2.6938,-.3126,0;2.6938,1.3168,0;.868,-.4979,0;0,1.0058,0;1.736,1.0058,0;-.8653,-.5012,0;.868,2.5137,0;3.7858,.5022,0;1.984,2.5807,0;1.484,3.4467,0;2.167,3.2637,0;-.8646,-1.0012,0;-1.2987,-.2518,0;

Duplicates CHEMBL103292

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103292.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103292.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103292.sdf

Formula	C₅H₆N₆S
MW	182.2
InChIKey	LFLBTCZGQKCNPH-MDVJYLRGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.18
logP	0.4046
PSA	107.29
MR	44.7024
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	111.37033
PM7_Total_Energy_ev	-1987.03614
PM7_Electronic_Energy_ev	-10402.83355
PM7_Dipole_Debye	6.12854
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.294
PM7_LUMO_Energy_ev	-1.248
PM7_COSMO_Area_square_ang	190.07
PM7_COSMO_Volue_cubic_ang	190.42
PM7_Electron_Affinity_ev	1.248
PM7_Ionization_Energy_ev	9.294
PM7_Energy_Gap_ev	8.046
PM7_Global_Hardness_ev	4.023
PM7_Global_Softness_ev	0.24857071836937608
PM7_Chemical_Potential_ev	-5.271
PM7_Electronigativity_ev	5.271
PM7_Back_Donation_Energy_ev	-1.00575
PM7_Electrophilicity_ev	3.4530749440715884
OPENEYE_Name	7-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-amine
SMILES	c1nc2nc(nc(n2n1)SC)N
Canonical_SMILES	CSc1nc(N)nc2n1ncn2
InChI	1/C5H6N6S/c1-12-5-10-3(6)9-4-7-2-8-11(4)5/h2H,1H3,(H2,6,7,8,9)/f/h6H2
InChI_3D	1S/C5H6N6S/c1-12-5-10-3(6)9-4-7-2-8-11(4)5/h2H,1H3,(H2,6,7,8,9)
AuxInfo	1/1/N:5,1,3,2,4,11,6,7,8,9,10,12/F:m/rA:18nCCCCCNNNNNNSHHHHHH/rB:;;;;s1d2;d1;s2d3;s3d4;s2s4s7;s3;s4s5;s1;s5;s5;s5;s11;s11;/rC:3.2858,.5022,0;1.736,-.0013,0;;.868,1.5137,0;1.734,3.0137,0;2.6938,-.3126,0;2.6938,1.3168,0;.868,-.4979,0;0,1.0058,0;1.736,1.0058,0;-.8653,-.5012,0;.868,2.5137,0;3.7858,.5022,0;1.984,2.5807,0;1.484,3.4467,0;2.167,3.2637,0;-.8646,-1.0012,0;-1.2987,-.2518,0;
Duplicates	CHEMBL103292
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103292.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103292.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103292.sdf