CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11898 (9619)

Formula C₃H₃NO₂S

MW 117.12

InChIKey ZOBPZXTWZATXDG-JLSKMEETNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 10

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.13

logP 0.2982

PSA 71.47

MR 29.5177

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.28466

PM7_Total_Energy_ev -1363.0533

PM7_Electronic_Energy_ev -4890.07933

PM7_Dipole_Debye 1.85644

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.946

PM7_LUMO_Energy_ev -1.427

PM7_COSMO_Area_square_ang 128.4

PM7_COSMO_Volue_cubic_ang 118.01

PM7_Electron_Affinity_ev 1.427

PM7_Ionization_Energy_ev 9.946

PM7_Energy_Gap_ev 8.519

PM7_Global_Hardness_ev 4.2595

PM7_Global_Softness_ev 0.23476933912431036

PM7_Chemical_Potential_ev -5.6865

PM7_Electronigativity_ev 5.6865

PM7_Back_Donation_Energy_ev -1.064875

PM7_Electrophilicity_ev 3.7957838067848337

OPENEYE_Name thiazolidine-2,4-dione

SMILES C1(=O)CSC(=O)N1

Canonical_SMILES O=C1SCC(=O)N1

InChI 1/C3H3NO2S/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)/f/h4H

InChI_3D 1S/C3H3NO2S/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)

AuxInfo 1/1/N:3,1,2,4,5,6,7/F:m/rA:10nCCCNOOSHHH/rB:;s1;s1s2;d1;d2;s2s3;s3;s3;s4;/rC:;1.3131,.9519,0;-.3065,.9519,0;1.0014,0,0;-.5889,-.8082,0;2.2646,1.2597,0;.5007,1.5426,0;-.7634,.7488,0;-.5571,1.3846,0;1.2948,-.4048,0;

Duplicates DB11898

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11898.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11898.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11898.sdf

Formula	C₃H₃NO₂S
MW	117.12
InChIKey	ZOBPZXTWZATXDG-JLSKMEETNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	10
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.13
logP	0.2982
PSA	71.47
MR	29.5177
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.28466
PM7_Total_Energy_ev	-1363.0533
PM7_Electronic_Energy_ev	-4890.07933
PM7_Dipole_Debye	1.85644
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.946
PM7_LUMO_Energy_ev	-1.427
PM7_COSMO_Area_square_ang	128.4
PM7_COSMO_Volue_cubic_ang	118.01
PM7_Electron_Affinity_ev	1.427
PM7_Ionization_Energy_ev	9.946
PM7_Energy_Gap_ev	8.519
PM7_Global_Hardness_ev	4.2595
PM7_Global_Softness_ev	0.23476933912431036
PM7_Chemical_Potential_ev	-5.6865
PM7_Electronigativity_ev	5.6865
PM7_Back_Donation_Energy_ev	-1.064875
PM7_Electrophilicity_ev	3.7957838067848337
OPENEYE_Name	thiazolidine-2,4-dione
SMILES	C1(=O)CSC(=O)N1
Canonical_SMILES	O=C1SCC(=O)N1
InChI	1/C3H3NO2S/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)/f/h4H
InChI_3D	1S/C3H3NO2S/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)
AuxInfo	1/1/N:3,1,2,4,5,6,7/F:m/rA:10nCCCNOOSHHH/rB:;s1;s1s2;d1;d2;s2s3;s3;s3;s4;/rC:;1.3131,.9519,0;-.3065,.9519,0;1.0014,0,0;-.5889,-.8082,0;2.2646,1.2597,0;.5007,1.5426,0;-.7634,.7488,0;-.5571,1.3846,0;1.2948,-.4048,0;
Duplicates	DB11898
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11898.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11898.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11898.sdf