CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28279_t0 (8124)

Formula C₆H₆N₄S

MW 166.2

InChIKey UIJIQXGRFSPYQW-FZOZFQFYNA-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 75.68238

PM7_Total_Energy_ev -1738.54957

PM7_Electronic_Energy_ev -8711.9676

PM7_Dipole_Debye 1.80034

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.703

PM7_LUMO_Energy_ev -1.1

PM7_COSMO_Area_square_ang 180.16

PM7_COSMO_Volue_cubic_ang 179.9

PM7_Electron_Affinity_ev 1.1

PM7_Ionization_Energy_ev 8.703

PM7_Energy_Gap_ev 7.603

PM7_Global_Hardness_ev 3.8015

PM7_Global_Softness_ev 0.2630540576088386

PM7_Chemical_Potential_ev -4.9015

PM7_Electronigativity_ev 4.9015

PM7_Back_Donation_Energy_ev -0.950375

PM7_Electrophilicity_ev 3.159897704853347

OPENEYE_Name 6-methylsulfanyl-9~{H}-purine

SMILES c1nc2c(c(n1)SC)nc[nH]2

Canonical_SMILES CSc1ncnc2c1nc[nH]2

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/h8H

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;d2s3;s2s4;s5s6;s1;s2;s6;s6;s6;s10;/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,-2.3018,0;

Duplicates ChEBI28279_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28279_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28279_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28279_t0.sdf

Formula	C₆H₆N₄S
MW	166.2
InChIKey	UIJIQXGRFSPYQW-FZOZFQFYNA-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	75.68238
PM7_Total_Energy_ev	-1738.54957
PM7_Electronic_Energy_ev	-8711.9676
PM7_Dipole_Debye	1.80034
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.703
PM7_LUMO_Energy_ev	-1.1
PM7_COSMO_Area_square_ang	180.16
PM7_COSMO_Volue_cubic_ang	179.9
PM7_Electron_Affinity_ev	1.1
PM7_Ionization_Energy_ev	8.703
PM7_Energy_Gap_ev	7.603
PM7_Global_Hardness_ev	3.8015
PM7_Global_Softness_ev	0.2630540576088386
PM7_Chemical_Potential_ev	-4.9015
PM7_Electronigativity_ev	4.9015
PM7_Back_Donation_Energy_ev	-0.950375
PM7_Electrophilicity_ev	3.159897704853347
OPENEYE_Name	6-methylsulfanyl-9~{H}-purine
SMILES	c1nc2c(c(n1)SC)nc[nH]2
Canonical_SMILES	CSc1ncnc2c1nc[nH]2
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/h8H
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;d2s3;s2s4;s5s6;s1;s2;s6;s6;s6;s10;/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,-2.3018,0;
Duplicates	ChEBI28279_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28279_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28279_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28279_t0.sdf