CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39469 (12767)

Formula C₂H₂N₂S

MW 86.11

InChIKey UDGKZGLPXCRRAM-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 0.49

logP 0.5381

PSA 54.02

MR 19.909

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.73344

PM7_Total_Energy_ev -820.64041

PM7_Electronic_Energy_ev -2579.81396

PM7_Dipole_Debye 0.75157

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.696

PM7_LUMO_Energy_ev -1.107

PM7_COSMO_Area_square_ang 104.99

PM7_COSMO_Volue_cubic_ang 92.99

PM7_Electron_Affinity_ev 1.107

PM7_Ionization_Energy_ev 9.696

PM7_Energy_Gap_ev 8.589

PM7_Global_Hardness_ev 4.2945

PM7_Global_Softness_ev 0.23285597857724996

PM7_Chemical_Potential_ev -5.4015

PM7_Electronigativity_ev 5.4015

PM7_Back_Donation_Energy_ev -1.073625

PM7_Electrophilicity_ev 3.3969265630457564

OPENEYE_Name 1,2,5-thiadiazole

SMILES c1cnsn1

Canonical_SMILES c1cnsn1

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

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

AuxInfo 1/0/N:1,2,3,4,5/E:(1,2)(3,4)/rA:7nCCNNSHH/rB:s1;d1;d2;s3s4;s1;s2;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;

Duplicates ChEBI39469

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39469.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39469.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39469.sdf

Formula	C₂H₂N₂S
MW	86.11
InChIKey	UDGKZGLPXCRRAM-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	0.49
logP	0.5381
PSA	54.02
MR	19.909
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.73344
PM7_Total_Energy_ev	-820.64041
PM7_Electronic_Energy_ev	-2579.81396
PM7_Dipole_Debye	0.75157
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.696
PM7_LUMO_Energy_ev	-1.107
PM7_COSMO_Area_square_ang	104.99
PM7_COSMO_Volue_cubic_ang	92.99
PM7_Electron_Affinity_ev	1.107
PM7_Ionization_Energy_ev	9.696
PM7_Energy_Gap_ev	8.589
PM7_Global_Hardness_ev	4.2945
PM7_Global_Softness_ev	0.23285597857724996
PM7_Chemical_Potential_ev	-5.4015
PM7_Electronigativity_ev	5.4015
PM7_Back_Donation_Energy_ev	-1.073625
PM7_Electrophilicity_ev	3.3969265630457564
OPENEYE_Name	1,2,5-thiadiazole
SMILES	c1cnsn1
Canonical_SMILES	c1cnsn1
InChI	1/C2H2N2S/c1-2-4-5-3-1/h1-2H
InChI_3D	1S/C2H2N2S/c1-2-4-5-3-1/h1-2H
AuxInfo	1/0/N:1,2,3,4,5/E:(1,2)(3,4)/rA:7nCCNNSHH/rB:s1;d1;d2;s3s4;s1;s2;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;
Duplicates	ChEBI39469
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39469.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39469.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39469.sdf