CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194593 (107765)

Formula C₃H₅N₃S₂

MW 147.21

InChIKey PCLAZAJARAIGGD-LGEMBHMGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.1

logP 1.4234

PSA 105.34

MR 36.0344

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.53455

PM7_Total_Energy_ev -1347.09036

PM7_Electronic_Energy_ev -5627.08315

PM7_Dipole_Debye 3.44933

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.538

PM7_LUMO_Energy_ev -1.388

PM7_COSMO_Area_square_ang 160.96

PM7_COSMO_Volue_cubic_ang 155.42

PM7_Electron_Affinity_ev 1.388

PM7_Ionization_Energy_ev 8.538

PM7_Energy_Gap_ev 7.15

PM7_Global_Hardness_ev 3.575

PM7_Global_Softness_ev 0.27972027972027974

PM7_Chemical_Potential_ev -4.963

PM7_Electronigativity_ev 4.963

PM7_Back_Donation_Energy_ev -0.89375

PM7_Electrophilicity_ev 3.444946713286713

OPENEYE_Name 5-methylsulfanyl-1,3,4-thiadiazol-2-amine

SMILES c1(nnc(s1)SC)N

Canonical_SMILES CSc1nnc(s1)N

InChI 1/C3H5N3S2/c1-7-3-6-5-2(4)8-3/h1H3,(H2,4,5)/f/h4H2

InChI_3D 1S/C3H5N3S2/c1-7-3-6-5-2(4)8-3/h1H3,(H2,4,5)

AuxInfo 1/1/N:3,1,2,6,4,5,8,7/F:m/rA:13nCCCNNNSSHHHHH/rB:;;d1;d2s4;s1;s1s2;s2s3;s3;s3;s3;s6;s6;/rC:;-1.6198,0,0;-3.3139,-.3608,0;-.3118,-.9518,0;-1.3133,-.9518,0;.9515,.3077,0;-.8125,.5908,0;-2.571,.3086,0;-2.9791,-.7322,0;-3.6486,.0106,0;-3.6853,-.6955,0;1.0561,.7966,0;1.3226,-.0274,0;

Duplicates ChEBI194593

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194593.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194593.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194593.sdf

Formula	C₃H₅N₃S₂
MW	147.21
InChIKey	PCLAZAJARAIGGD-LGEMBHMGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.1
logP	1.4234
PSA	105.34
MR	36.0344
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.53455
PM7_Total_Energy_ev	-1347.09036
PM7_Electronic_Energy_ev	-5627.08315
PM7_Dipole_Debye	3.44933
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.538
PM7_LUMO_Energy_ev	-1.388
PM7_COSMO_Area_square_ang	160.96
PM7_COSMO_Volue_cubic_ang	155.42
PM7_Electron_Affinity_ev	1.388
PM7_Ionization_Energy_ev	8.538
PM7_Energy_Gap_ev	7.15
PM7_Global_Hardness_ev	3.575
PM7_Global_Softness_ev	0.27972027972027974
PM7_Chemical_Potential_ev	-4.963
PM7_Electronigativity_ev	4.963
PM7_Back_Donation_Energy_ev	-0.89375
PM7_Electrophilicity_ev	3.444946713286713
OPENEYE_Name	5-methylsulfanyl-1,3,4-thiadiazol-2-amine
SMILES	c1(nnc(s1)SC)N
Canonical_SMILES	CSc1nnc(s1)N
InChI	1/C3H5N3S2/c1-7-3-6-5-2(4)8-3/h1H3,(H2,4,5)/f/h4H2
InChI_3D	1S/C3H5N3S2/c1-7-3-6-5-2(4)8-3/h1H3,(H2,4,5)
AuxInfo	1/1/N:3,1,2,6,4,5,8,7/F:m/rA:13nCCCNNNSSHHHHH/rB:;;d1;d2s4;s1;s1s2;s2s3;s3;s3;s3;s6;s6;/rC:;-1.6198,0,0;-3.3139,-.3608,0;-.3118,-.9518,0;-1.3133,-.9518,0;.9515,.3077,0;-.8125,.5908,0;-2.571,.3086,0;-2.9791,-.7322,0;-3.6486,.0106,0;-3.6853,-.6955,0;1.0561,.7966,0;1.3226,-.0274,0;
Duplicates	ChEBI194593
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194593.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194593.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194593.sdf