CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34469 (10980)

Formula C₇H₈N₄S

MW 180.23

InChIKey XTJLAIOQORFEOI-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 2

Unbranched_Chain 3

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 1.22

logP 1.4649

PSA 79.76

MR 48.2117

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.8813

PM7_Total_Energy_ev -1888.28446

PM7_Electronic_Energy_ev -10011.50746

PM7_Dipole_Debye 6.23418

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.018

PM7_LUMO_Energy_ev -1.158

PM7_COSMO_Area_square_ang 197.5

PM7_COSMO_Volue_cubic_ang 198.94

PM7_Electron_Affinity_ev 1.158

PM7_Ionization_Energy_ev 9.018

PM7_Energy_Gap_ev 7.86

PM7_Global_Hardness_ev 3.93

PM7_Global_Softness_ev 0.2544529262086514

PM7_Chemical_Potential_ev -5.088

PM7_Electronigativity_ev 5.088

PM7_Back_Donation_Energy_ev -0.9825

PM7_Electrophilicity_ev 3.293606106870229

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

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

Canonical_SMILES CCSc1ncnc2c1[nH]cn2

InChI 1/C7H8N4S/c1-2-12-7-5-6(9-3-8-5)10-4-11-7/h3-4H,2H2,1H3,(H,8,9,10,11)/f/h8H

InChI_3D 1S/C7H8N4S/c1-2-12-7-5-6(9-3-8-5)10-4-11-7/h3-4H,2H2,1H3,(H,8,9,10,11)

AuxInfo 1/1/N:6,7,2,1,3,4,5,11,10,8,9,12/F:m/rA:20nCCCCCCCNNNNSHHHHHHHH/rB:;;d3;s3;;s6;d1s4;s1d5;d2s4;s2s3;s5s7;s1;s2;s6;s6;s6;s7;s7;s11;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-1.7321,2,0;-.866,1.5,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,1,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-1.9821,1.567,0;-1.4821,2.433,0;-2.1651,2.25,0;-.616,1.933,0;-1.116,1.067,0;1.9803,.2786,0;

Duplicates ChEBI34469

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34469.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34469.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34469.sdf

Formula	C₇H₈N₄S
MW	180.23
InChIKey	XTJLAIOQORFEOI-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	2
Unbranched_Chain	3
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	1.22
logP	1.4649
PSA	79.76
MR	48.2117
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.8813
PM7_Total_Energy_ev	-1888.28446
PM7_Electronic_Energy_ev	-10011.50746
PM7_Dipole_Debye	6.23418
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.018
PM7_LUMO_Energy_ev	-1.158
PM7_COSMO_Area_square_ang	197.5
PM7_COSMO_Volue_cubic_ang	198.94
PM7_Electron_Affinity_ev	1.158
PM7_Ionization_Energy_ev	9.018
PM7_Energy_Gap_ev	7.86
PM7_Global_Hardness_ev	3.93
PM7_Global_Softness_ev	0.2544529262086514
PM7_Chemical_Potential_ev	-5.088
PM7_Electronigativity_ev	5.088
PM7_Back_Donation_Energy_ev	-0.9825
PM7_Electrophilicity_ev	3.293606106870229
OPENEYE_Name	6-ethylsulfanyl-7~{H}-purine
SMILES	c1nc2c(c(n1)SCC)[nH]cn2
Canonical_SMILES	CCSc1ncnc2c1[nH]cn2
InChI	1/C7H8N4S/c1-2-12-7-5-6(9-3-8-5)10-4-11-7/h3-4H,2H2,1H3,(H,8,9,10,11)/f/h8H
InChI_3D	1S/C7H8N4S/c1-2-12-7-5-6(9-3-8-5)10-4-11-7/h3-4H,2H2,1H3,(H,8,9,10,11)
AuxInfo	1/1/N:6,7,2,1,3,4,5,11,10,8,9,12/F:m/rA:20nCCCCCCCNNNNSHHHHHHHH/rB:;;d3;s3;;s6;d1s4;s1d5;d2s4;s2s3;s5s7;s1;s2;s6;s6;s6;s7;s7;s11;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-1.7321,2,0;-.866,1.5,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,1,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-1.9821,1.567,0;-1.4821,2.433,0;-2.1651,2.25,0;-.616,1.933,0;-1.116,1.067,0;1.9803,.2786,0;
Duplicates	ChEBI34469
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34469.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34469.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34469.sdf