CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39471 (12769)

Formula C₂H₂N₂S

MW 86.11

InChIKey YGTAZGSLCXNBQL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 7

Number_Heavy_Atoms 5

Number_Rings 1

Number_Bonds 7

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.39

logP 0.5381

PSA 54.02

MR 19.909

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.98366

PM7_Total_Energy_ev -820.75967

PM7_Electronic_Energy_ev -2586.89665

PM7_Dipole_Debye 2.33178

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.041

PM7_LUMO_Energy_ev -1.192

PM7_COSMO_Area_square_ang 104.9

PM7_COSMO_Volue_cubic_ang 92.49

PM7_Electron_Affinity_ev 1.192

PM7_Ionization_Energy_ev 10.041

PM7_Energy_Gap_ev 8.849

PM7_Global_Hardness_ev 4.4245

PM7_Global_Softness_ev 0.22601423889705052

PM7_Chemical_Potential_ev -5.6165

PM7_Electronigativity_ev 5.6165

PM7_Back_Donation_Energy_ev -1.106125

PM7_Electrophilicity_ev 3.5648177477681093

OPENEYE_Name 1,2,4-thiadiazole

SMILES c1ncsn1

Canonical_SMILES c1ncns1

InChI 1/C2H2N2S/c1-3-2-5-4-1/h1-2H

InChI_3D 1S/C2H2N2S/c1-3-2-5-4-1/h1-2H

AuxInfo 1/0/N:1,2,3,4,5/rA:7nCCNNSHH/rB:;s1d2;d1;s2s4;s1;s2;/rC:;-1.308,.9518,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;.2934,-.4049,0;-1.7836,1.1061,0;

Duplicates ChEBI39471

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39471.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39471.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39471.sdf

Formula	C₂H₂N₂S
MW	86.11
InChIKey	YGTAZGSLCXNBQL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	7
Number_Heavy_Atoms	5
Number_Rings	1
Number_Bonds	7
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.39
logP	0.5381
PSA	54.02
MR	19.909
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.98366
PM7_Total_Energy_ev	-820.75967
PM7_Electronic_Energy_ev	-2586.89665
PM7_Dipole_Debye	2.33178
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.041
PM7_LUMO_Energy_ev	-1.192
PM7_COSMO_Area_square_ang	104.9
PM7_COSMO_Volue_cubic_ang	92.49
PM7_Electron_Affinity_ev	1.192
PM7_Ionization_Energy_ev	10.041
PM7_Energy_Gap_ev	8.849
PM7_Global_Hardness_ev	4.4245
PM7_Global_Softness_ev	0.22601423889705052
PM7_Chemical_Potential_ev	-5.6165
PM7_Electronigativity_ev	5.6165
PM7_Back_Donation_Energy_ev	-1.106125
PM7_Electrophilicity_ev	3.5648177477681093
OPENEYE_Name	1,2,4-thiadiazole
SMILES	c1ncsn1
Canonical_SMILES	c1ncns1
InChI	1/C2H2N2S/c1-3-2-5-4-1/h1-2H
InChI_3D	1S/C2H2N2S/c1-3-2-5-4-1/h1-2H
AuxInfo	1/0/N:1,2,3,4,5/rA:7nCCNNSHH/rB:;s1d2;d1;s2s4;s1;s2;/rC:;-1.308,.9518,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;.2934,-.4049,0;-1.7836,1.1061,0;
Duplicates	ChEBI39471
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39471.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39471.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39471.sdf