CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187915 (102290)

Formula C₅H₄N₄O₂S

MW 184.17

InChIKey BCEGWKBJRRLBBC-HORKSNNHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 17

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.89

logP -0.1637

PSA 132.87

MR 45.2658

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.11785

PM7_Total_Energy_ev -2180.88694

PM7_Electronic_Energy_ev -10553.36888

PM7_Dipole_Debye 6.36403

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.113

PM7_LUMO_Energy_ev -1.209

PM7_COSMO_Area_square_ang 178.74

PM7_COSMO_Volue_cubic_ang 177.11

PM7_Electron_Affinity_ev 1.209

PM7_Ionization_Energy_ev 9.113

PM7_Energy_Gap_ev 7.904

PM7_Global_Hardness_ev 3.952

PM7_Global_Softness_ev 0.25303643724696356

PM7_Chemical_Potential_ev -5.161

PM7_Electronigativity_ev 5.161

PM7_Back_Donation_Energy_ev -0.988

PM7_Electrophilicity_ev 3.3699292763157893

OPENEYE_Name 2-amino-4~{H}-thiazolo[4,5-d]pyrimidine-5,7-dione

SMILES c12c(nc(s1)N)[nH]c(=O)[nH]c2=O

Canonical_SMILES Nc1nc2c(s1)c(=O)[nH]c(=O)[nH]2

InChI 1/C5H4N4O2S/c6-4-7-2-1(12-4)3(10)9-5(11)8-2/h(H4,6,7,8,9,10,11)/f/h8-9H,6H2

InChI_3D 1S/C5H4N4O2S/c6-4-7-2-1(12-4)3(10)9-5(11)8-2/h(H4,6,7,8,9,10,11)

AuxInfo 1/1/N:1,2,4,3,5,9,6,7,8,10,11,12/F:m/rA:16nCCCCCNNNNOOSHHHH/rB:d1;;s1;;s2d3;s2s5;s4s5;s3;d4;d5;s1s3;s7;s8;s9;s9;/rC:1.736,1.0058,0;1.736,-.0012,0;3.2858,.5023,0;.868,1.5138,0;;2.6938,-.3125,0;.868,-.4978,0;0,1.0058,0;4.2858,.5024,0;.868,2.5138,0;-.8653,-.5013,0;2.6938,1.3169,0;.8677,-.9978,0;-.4337,1.2545,0;4.5358,.9354,0;4.5358,.0694,0;

Duplicates ChEBI187915

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187915.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187915.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187915.sdf

Formula	C₅H₄N₄O₂S
MW	184.17
InChIKey	BCEGWKBJRRLBBC-HORKSNNHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	17
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.89
logP	-0.1637
PSA	132.87
MR	45.2658
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.11785
PM7_Total_Energy_ev	-2180.88694
PM7_Electronic_Energy_ev	-10553.36888
PM7_Dipole_Debye	6.36403
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.113
PM7_LUMO_Energy_ev	-1.209
PM7_COSMO_Area_square_ang	178.74
PM7_COSMO_Volue_cubic_ang	177.11
PM7_Electron_Affinity_ev	1.209
PM7_Ionization_Energy_ev	9.113
PM7_Energy_Gap_ev	7.904
PM7_Global_Hardness_ev	3.952
PM7_Global_Softness_ev	0.25303643724696356
PM7_Chemical_Potential_ev	-5.161
PM7_Electronigativity_ev	5.161
PM7_Back_Donation_Energy_ev	-0.988
PM7_Electrophilicity_ev	3.3699292763157893
OPENEYE_Name	2-amino-4~{H}-thiazolo[4,5-d]pyrimidine-5,7-dione
SMILES	c12c(nc(s1)N)[nH]c(=O)[nH]c2=O
Canonical_SMILES	Nc1nc2c(s1)c(=O)[nH]c(=O)[nH]2
InChI	1/C5H4N4O2S/c6-4-7-2-1(12-4)3(10)9-5(11)8-2/h(H4,6,7,8,9,10,11)/f/h8-9H,6H2
InChI_3D	1S/C5H4N4O2S/c6-4-7-2-1(12-4)3(10)9-5(11)8-2/h(H4,6,7,8,9,10,11)
AuxInfo	1/1/N:1,2,4,3,5,9,6,7,8,10,11,12/F:m/rA:16nCCCCCNNNNOOSHHHH/rB:d1;;s1;;s2d3;s2s5;s4s5;s3;d4;d5;s1s3;s7;s8;s9;s9;/rC:1.736,1.0058,0;1.736,-.0012,0;3.2858,.5023,0;.868,1.5138,0;;2.6938,-.3125,0;.868,-.4978,0;0,1.0058,0;4.2858,.5024,0;.868,2.5138,0;-.8653,-.5013,0;2.6938,1.3169,0;.8677,-.9978,0;-.4337,1.2545,0;4.5358,.9354,0;4.5358,.0694,0;
Duplicates	ChEBI187915
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187915.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187915.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187915.sdf