CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102790_t0 (2905)

Formula C₆H₆N₄S

MW 166.2

InChIKey TVSDAOAZYRNMMQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 18

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.55

logP 0.652

PSA 82.4

MR 43.837

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.92325

PM7_Total_Energy_ev -1737.23421

PM7_Electronic_Energy_ev -8850.06212

PM7_Dipole_Debye 9.46066

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.323

PM7_LUMO_Energy_ev -1.529

PM7_COSMO_Area_square_ang 177.62

PM7_COSMO_Volue_cubic_ang 180.85

PM7_Electron_Affinity_ev 1.529

PM7_Ionization_Energy_ev 9.323

PM7_Energy_Gap_ev 7.794

PM7_Global_Hardness_ev 3.897

PM7_Global_Softness_ev 0.25660764690787785

PM7_Chemical_Potential_ev -5.426

PM7_Electronigativity_ev 5.426

PM7_Back_Donation_Energy_ev -0.97425

PM7_Electrophilicity_ev 3.7774539389273802

OPENEYE_Name 1-methylpurine-6-thiol

SMILES c1nc-2c(n(cnc2n1)C)S

Canonical_SMILES Cn1cnc2c(c1S)ncn2

InChI 1/C6H6N4S/c1-10-3-9-5-4(6(10)11)7-2-8-5/h2-3,11H,1H3

InChI_3D 1S/C6H6N4S/c1-10-3-9-5-4(6(10)11)7-2-8-5/h2-3,11H,1H3

AuxInfo 1/0/N:6,1,2,3,5,4,7,8,9,10,11/rA:17nCCCCCCNNNNSHHHHHH/rB:;;d3;s3;;d1s3;s1d5;d2s5;s2s4s6;s4;s1;s2;s6;s6;s6;s11;/rC:2.4178,-1.0115,0;-.868,-1.5137,0;.868,-.5079,0;;.868,-1.515,0;-1.7355,-.0104,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;-1.9842,-.4442,0;-2.1692,.2383,0;-1.4867,.4233,0;-.433,1.25,0;

Duplicates CHEMBL102790_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102790_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102790_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102790_t0.sdf

Formula	C₆H₆N₄S
MW	166.2
InChIKey	TVSDAOAZYRNMMQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	18
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.55
logP	0.652
PSA	82.4
MR	43.837
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.92325
PM7_Total_Energy_ev	-1737.23421
PM7_Electronic_Energy_ev	-8850.06212
PM7_Dipole_Debye	9.46066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.323
PM7_LUMO_Energy_ev	-1.529
PM7_COSMO_Area_square_ang	177.62
PM7_COSMO_Volue_cubic_ang	180.85
PM7_Electron_Affinity_ev	1.529
PM7_Ionization_Energy_ev	9.323
PM7_Energy_Gap_ev	7.794
PM7_Global_Hardness_ev	3.897
PM7_Global_Softness_ev	0.25660764690787785
PM7_Chemical_Potential_ev	-5.426
PM7_Electronigativity_ev	5.426
PM7_Back_Donation_Energy_ev	-0.97425
PM7_Electrophilicity_ev	3.7774539389273802
OPENEYE_Name	1-methylpurine-6-thiol
SMILES	c1nc-2c(n(cnc2n1)C)S
Canonical_SMILES	Cn1cnc2c(c1S)ncn2
InChI	1/C6H6N4S/c1-10-3-9-5-4(6(10)11)7-2-8-5/h2-3,11H,1H3
InChI_3D	1S/C6H6N4S/c1-10-3-9-5-4(6(10)11)7-2-8-5/h2-3,11H,1H3
AuxInfo	1/0/N:6,1,2,3,5,4,7,8,9,10,11/rA:17nCCCCCCNNNNSHHHHHH/rB:;;d3;s3;;d1s3;s1d5;d2s5;s2s4s6;s4;s1;s2;s6;s6;s6;s11;/rC:2.4178,-1.0115,0;-.868,-1.5137,0;.868,-.5079,0;;.868,-1.515,0;-1.7355,-.0104,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;-1.9842,-.4442,0;-2.1692,.2383,0;-1.4867,.4233,0;-.433,1.25,0;
Duplicates	CHEMBL102790_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102790_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102790_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102790_t0.sdf