CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28279_t1 (8125)

Formula C₆H₆N₄S

MW 166.2

InChIKey UIJIQXGRFSPYQW-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 18

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.82

logP 1.0748

PSA 79.76

MR 43.4047

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.72106

PM7_Total_Energy_ev -1738.28808

PM7_Electronic_Energy_ev -8736.02029

PM7_Dipole_Debye 6.00564

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.047

PM7_LUMO_Energy_ev -1.184

PM7_COSMO_Area_square_ang 178.8

PM7_COSMO_Volue_cubic_ang 178.92

PM7_Electron_Affinity_ev 1.184

PM7_Ionization_Energy_ev 9.047

PM7_Energy_Gap_ev 7.863

PM7_Global_Hardness_ev 3.9315

PM7_Global_Softness_ev 0.2543558438255119

PM7_Chemical_Potential_ev -5.1155

PM7_Electronigativity_ev 5.1155

PM7_Back_Donation_Energy_ev -0.982875

PM7_Electrophilicity_ev 3.3280351329009283

OPENEYE_Name 6-methylsulfanyl-7~{H}-purine

SMILES c1nc2c(c(n1)SC)[nH]cn2

Canonical_SMILES CSc1ncnc2c1[nH]cn2

InChI 1/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)/f/h7H

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

AuxInfo 1/1/N:6,2,1,3,4,5,9,10,7,8,11/F:m/rA:17nCCCCCCNNNNSHHHHHH/rB:;;d3;s3;;d1s4;s1d5;s2s3;d2s4;s5s6;s1;s2;s6;s6;s6;s9;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;.866,1.5,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.116,1.067,0;1.299,1.75,0;.616,1.933,0;1.9803,.2786,0;

Duplicates ChEBI28279_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28279_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28279_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28279_t1.sdf

Formula	C₆H₆N₄S
MW	166.2
InChIKey	UIJIQXGRFSPYQW-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	18
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.82
logP	1.0748
PSA	79.76
MR	43.4047
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.72106
PM7_Total_Energy_ev	-1738.28808
PM7_Electronic_Energy_ev	-8736.02029
PM7_Dipole_Debye	6.00564
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.047
PM7_LUMO_Energy_ev	-1.184
PM7_COSMO_Area_square_ang	178.8
PM7_COSMO_Volue_cubic_ang	178.92
PM7_Electron_Affinity_ev	1.184
PM7_Ionization_Energy_ev	9.047
PM7_Energy_Gap_ev	7.863
PM7_Global_Hardness_ev	3.9315
PM7_Global_Softness_ev	0.2543558438255119
PM7_Chemical_Potential_ev	-5.1155
PM7_Electronigativity_ev	5.1155
PM7_Back_Donation_Energy_ev	-0.982875
PM7_Electrophilicity_ev	3.3280351329009283
OPENEYE_Name	6-methylsulfanyl-7~{H}-purine
SMILES	c1nc2c(c(n1)SC)[nH]cn2
Canonical_SMILES	CSc1ncnc2c1[nH]cn2
InChI	1/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)/f/h7H
InChI_3D	1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)
AuxInfo	1/1/N:6,2,1,3,4,5,9,10,7,8,11/F:m/rA:17nCCCCCCNNNNSHHHHHH/rB:;;d3;s3;;d1s4;s1d5;s2s3;d2s4;s5s6;s1;s2;s6;s6;s6;s9;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;.866,1.5,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.116,1.067,0;1.299,1.75,0;.616,1.933,0;1.9803,.2786,0;
Duplicates	ChEBI28279_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28279_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28279_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28279_t1.sdf