CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39472 (12770)

Formula C₂H₂N₂S

MW 86.11

InChIKey MBIZXFATKUQOOA-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 62.44679

PM7_Total_Energy_ev -820.34946

PM7_Electronic_Energy_ev -2585.63929

PM7_Dipole_Debye 4.393

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.454

PM7_LUMO_Energy_ev -1.605

PM7_COSMO_Area_square_ang 105.35

PM7_COSMO_Volue_cubic_ang 92.87

PM7_Electron_Affinity_ev 1.605

PM7_Ionization_Energy_ev 10.454

PM7_Energy_Gap_ev 8.849

PM7_Global_Hardness_ev 4.4245

PM7_Global_Softness_ev 0.22601423889705052

PM7_Chemical_Potential_ev -6.0295

PM7_Electronigativity_ev 6.0295

PM7_Back_Donation_Energy_ev -1.106125

PM7_Electrophilicity_ev 4.108359164877387

OPENEYE_Name 1,3,4-thiadiazole

SMILES c1nncs1

Canonical_SMILES s1cnnc1

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

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

AuxInfo 1/0/N:1,2,3,4,5/E:(1,2)(3,4)/rA:7nCCNNSHH/rB:;d1;d2s3;s1s2;s1;s2;/rC:;-1.6198,0,0;-.3118,-.9518,0;-1.3133,-.9518,0;-.8125,.5908,0;.4757,.1538,0;-2.0954,.1543,0;

Duplicates ChEBI39472

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39472.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39472.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39472.sdf

Formula	C₂H₂N₂S
MW	86.11
InChIKey	MBIZXFATKUQOOA-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	62.44679
PM7_Total_Energy_ev	-820.34946
PM7_Electronic_Energy_ev	-2585.63929
PM7_Dipole_Debye	4.393
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.454
PM7_LUMO_Energy_ev	-1.605
PM7_COSMO_Area_square_ang	105.35
PM7_COSMO_Volue_cubic_ang	92.87
PM7_Electron_Affinity_ev	1.605
PM7_Ionization_Energy_ev	10.454
PM7_Energy_Gap_ev	8.849
PM7_Global_Hardness_ev	4.4245
PM7_Global_Softness_ev	0.22601423889705052
PM7_Chemical_Potential_ev	-6.0295
PM7_Electronigativity_ev	6.0295
PM7_Back_Donation_Energy_ev	-1.106125
PM7_Electrophilicity_ev	4.108359164877387
OPENEYE_Name	1,3,4-thiadiazole
SMILES	c1nncs1
Canonical_SMILES	s1cnnc1
InChI	1/C2H2N2S/c1-3-4-2-5-1/h1-2H
InChI_3D	1S/C2H2N2S/c1-3-4-2-5-1/h1-2H
AuxInfo	1/0/N:1,2,3,4,5/E:(1,2)(3,4)/rA:7nCCNNSHH/rB:;d1;d2s3;s1s2;s1;s2;/rC:;-1.6198,0,0;-.3118,-.9518,0;-1.3133,-.9518,0;-.8125,.5908,0;.4757,.1538,0;-2.0954,.1543,0;
Duplicates	ChEBI39472
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39472.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39472.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39472.sdf