CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2208_t0 (494)

Formula C₅H₄N₄S

MW 152.17

InChIKey GLVAUDGFNGKCSF-KGKFSAQZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 15

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.53

logP 0.6416

PSA 93.26

MR 38.9357

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.82326

PM7_Total_Energy_ev -1588.4615

PM7_Electronic_Energy_ev -7457.71805

PM7_Dipole_Debye 5.60701

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.402

PM7_LUMO_Energy_ev -1.385

PM7_COSMO_Area_square_ang 161.35

PM7_COSMO_Volue_cubic_ang 158.43

PM7_Electron_Affinity_ev 1.385

PM7_Ionization_Energy_ev 9.402

PM7_Energy_Gap_ev 8.017

PM7_Global_Hardness_ev 4.0085

PM7_Global_Softness_ev 0.24946987651241112

PM7_Chemical_Potential_ev -5.3935

PM7_Electronigativity_ev 5.3935

PM7_Back_Donation_Energy_ev -1.002125

PM7_Electrophilicity_ev 3.62851967693651

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

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

Canonical_SMILES Sc1ncnc2c1[nH]cn2

InChI 1/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)/f/h6,10H

InChI_3D 1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)

AuxInfo 1/1/N:2,1,3,4,5,9,8,6,7,10/F:m/rA:14nCCCCCNNNNSHHHH/rB:;;d3;s3;d1s4;s1d5;d2s4;s2s3;s5;s1;s2;s9;s10;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;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;1.9803,.2786,0;-.433,1.25,0;

Duplicates ChEBI2208_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2208_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2208_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2208_t0.sdf

Formula	C₅H₄N₄S
MW	152.17
InChIKey	GLVAUDGFNGKCSF-KGKFSAQZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	15
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.53
logP	0.6416
PSA	93.26
MR	38.9357
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.82326
PM7_Total_Energy_ev	-1588.4615
PM7_Electronic_Energy_ev	-7457.71805
PM7_Dipole_Debye	5.60701
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.402
PM7_LUMO_Energy_ev	-1.385
PM7_COSMO_Area_square_ang	161.35
PM7_COSMO_Volue_cubic_ang	158.43
PM7_Electron_Affinity_ev	1.385
PM7_Ionization_Energy_ev	9.402
PM7_Energy_Gap_ev	8.017
PM7_Global_Hardness_ev	4.0085
PM7_Global_Softness_ev	0.24946987651241112
PM7_Chemical_Potential_ev	-5.3935
PM7_Electronigativity_ev	5.3935
PM7_Back_Donation_Energy_ev	-1.002125
PM7_Electrophilicity_ev	3.62851967693651
OPENEYE_Name	7~{H}-purine-6-thiol
SMILES	c1nc2c(c(n1)S)[nH]cn2
Canonical_SMILES	Sc1ncnc2c1[nH]cn2
InChI	1/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)/f/h6,10H
InChI_3D	1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
AuxInfo	1/1/N:2,1,3,4,5,9,8,6,7,10/F:m/rA:14nCCCCCNNNNSHHHH/rB:;;d3;s3;d1s4;s1d5;d2s4;s2s3;s5;s1;s2;s9;s10;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;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;1.9803,.2786,0;-.433,1.25,0;
Duplicates	ChEBI2208_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2208_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2208_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2208_t0.sdf