CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50993_t1 (14580)

Formula C₃H₂NO₂S

MW 116.11

InChIKey JHCCMBWSERCHDI-PNZIQDQYNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 10

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 10

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

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 0.33

logP 0.142

PSA 81.33

MR 26.9627

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.65475

PM7_Total_Energy_ev -1351.12938

PM7_Electronic_Energy_ev -4657.13665

PM7_Dipole_Debye 3.22457

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -3.563

PM7_LUMO_Energy_ev 3.56

PM7_COSMO_Area_square_ang 126.05

PM7_COSMO_Volue_cubic_ang 115.04

PM7_Electron_Affinity_ev -3.56

PM7_Ionization_Energy_ev 3.563

PM7_Energy_Gap_ev 7.123

PM7_Global_Hardness_ev 3.5615

PM7_Global_Softness_ev 0.2807805699845571

PM7_Chemical_Potential_ev -0.0015

PM7_Electronigativity_ev 0.0015

PM7_Back_Donation_Energy_ev -0.890375

PM7_Electrophilicity_ev 0.00000031587814123262

OPENEYE_Name 2-oxo-3~{H}-thiazol-5-olate

SMILES c1(c[nH]c(=O)s1)[O-]

Canonical_SMILES Oc1c[nH]c(=O)s1

InChI 1/C3H3NO2S/c5-2-1-4-3(6)7-2/h1,5H,(H,4,6)/p-1/fC3H2NO2S/h5h,4H/q-1

InChI_3D 1S/C3H3NO2S/c5-2-1-4-3(6)7-2/h1,5H,(H,4,6)

AuxInfo 1/1/N:3,1,2,4,5,6,7/F:m/rA:9nCCCNO-OSHH/rB:;d1;s2s3;s1;d2;s1s2;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;-.2944,-.4041,0;1.2948,-.4048,0;

Duplicates ChEBI50993_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50993_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50993_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50993_t1.sdf

Formula	C₃H₂NO₂S
MW	116.11
InChIKey	JHCCMBWSERCHDI-PNZIQDQYNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	10
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	10
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
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	0.33
logP	0.142
PSA	81.33
MR	26.9627
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.65475
PM7_Total_Energy_ev	-1351.12938
PM7_Electronic_Energy_ev	-4657.13665
PM7_Dipole_Debye	3.22457
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-3.563
PM7_LUMO_Energy_ev	3.56
PM7_COSMO_Area_square_ang	126.05
PM7_COSMO_Volue_cubic_ang	115.04
PM7_Electron_Affinity_ev	-3.56
PM7_Ionization_Energy_ev	3.563
PM7_Energy_Gap_ev	7.123
PM7_Global_Hardness_ev	3.5615
PM7_Global_Softness_ev	0.2807805699845571
PM7_Chemical_Potential_ev	-0.0015
PM7_Electronigativity_ev	0.0015
PM7_Back_Donation_Energy_ev	-0.890375
PM7_Electrophilicity_ev	0.00000031587814123262
OPENEYE_Name	2-oxo-3~{H}-thiazol-5-olate
SMILES	c1(c[nH]c(=O)s1)[O-]
Canonical_SMILES	Oc1c[nH]c(=O)s1
InChI	1/C3H3NO2S/c5-2-1-4-3(6)7-2/h1,5H,(H,4,6)/p-1/fC3H2NO2S/h5h,4H/q-1
InChI_3D	1S/C3H3NO2S/c5-2-1-4-3(6)7-2/h1,5H,(H,4,6)
AuxInfo	1/1/N:3,1,2,4,5,6,7/F:m/rA:9nCCCNO-OSHH/rB:;d1;s2s3;s1;d2;s1s2;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;-.2944,-.4041,0;1.2948,-.4048,0;
Duplicates	ChEBI50993_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50993_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50993_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50993_t1.sdf