CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50993_t0 (14579)

Formula C₃H₃NO₂S

MW 117.12

InChIKey STHGEDCARBQXMJ-JLSKMEETNA-N

Entry_Date 2023-11-01

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 -61.0981

PM7_Total_Energy_ev -1362.56811

PM7_Electronic_Energy_ev -4865.30809

PM7_Dipole_Debye 3.59464

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.148

PM7_LUMO_Energy_ev -1.514

PM7_COSMO_Area_square_ang 128.36

PM7_COSMO_Volue_cubic_ang 117.63

PM7_Electron_Affinity_ev 1.514

PM7_Ionization_Energy_ev 10.148

PM7_Energy_Gap_ev 8.634

PM7_Global_Hardness_ev 4.317

PM7_Global_Softness_ev 0.23164234422052352

PM7_Chemical_Potential_ev -5.831

PM7_Electronigativity_ev 5.831

PM7_Back_Donation_Energy_ev -1.07925

PM7_Electrophilicity_ev 3.9379848274264537

OPENEYE_Name thiazolidine-2,5-dione

SMILES C1(=O)CNC(=O)S1

Canonical_SMILES O=C1NCC(=O)S1

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

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

AuxInfo 1/1/N:3,1,2,4,5,6,7/F:m/rA:10nCCCNOOSHHH/rB:;s1;s2s3;d1;d2;s1s2;s3;s3;s4;/rC:-.3065,.9519,0;1.3131,.9519,0;;1.0014,0,0;-1.2577,1.2606,0;2.2646,1.2597,0;.5007,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.2948,-.4048,0;

Duplicates ChEBI50993_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50993_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50993_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50993_t0.sdf

Formula	C₃H₃NO₂S
MW	117.12
InChIKey	STHGEDCARBQXMJ-JLSKMEETNA-N
Entry_Date	2023-11-01
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	-61.0981
PM7_Total_Energy_ev	-1362.56811
PM7_Electronic_Energy_ev	-4865.30809
PM7_Dipole_Debye	3.59464
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.148
PM7_LUMO_Energy_ev	-1.514
PM7_COSMO_Area_square_ang	128.36
PM7_COSMO_Volue_cubic_ang	117.63
PM7_Electron_Affinity_ev	1.514
PM7_Ionization_Energy_ev	10.148
PM7_Energy_Gap_ev	8.634
PM7_Global_Hardness_ev	4.317
PM7_Global_Softness_ev	0.23164234422052352
PM7_Chemical_Potential_ev	-5.831
PM7_Electronigativity_ev	5.831
PM7_Back_Donation_Energy_ev	-1.07925
PM7_Electrophilicity_ev	3.9379848274264537
OPENEYE_Name	thiazolidine-2,5-dione
SMILES	C1(=O)CNC(=O)S1
Canonical_SMILES	O=C1NCC(=O)S1
InChI	1/C3H3NO2S/c5-2-1-4-3(6)7-2/h1H2,(H,4,6)/f/h4H
InChI_3D	1S/C3H3NO2S/c5-2-1-4-3(6)7-2/h1H2,(H,4,6)
AuxInfo	1/1/N:3,1,2,4,5,6,7/F:m/rA:10nCCCNOOSHHH/rB:;s1;s2s3;d1;d2;s1s2;s3;s3;s4;/rC:-.3065,.9519,0;1.3131,.9519,0;;1.0014,0,0;-1.2577,1.2606,0;2.2646,1.2597,0;.5007,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.2948,-.4048,0;
Duplicates	ChEBI50993_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50993_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50993_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50993_t0.sdf