CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194786 (107969)

Formula C₄H₇N₃S₂

MW 161.24

InChIKey VWRHSNKTSSIMGE-GLFQYTTQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 2

Unbranched_Chain 3

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 1.5

logP 1.8135

PSA 105.34

MR 40.8414

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.90793

PM7_Total_Energy_ev -1497.07885

PM7_Electronic_Energy_ev -6748.69435

PM7_Dipole_Debye 3.21118

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.513

PM7_LUMO_Energy_ev -1.356

PM7_COSMO_Area_square_ang 179.58

PM7_COSMO_Volue_cubic_ang 176.3

PM7_Electron_Affinity_ev 1.356

PM7_Ionization_Energy_ev 8.513

PM7_Energy_Gap_ev 7.157

PM7_Global_Hardness_ev 3.5785

PM7_Global_Softness_ev 0.2794466955428252

PM7_Chemical_Potential_ev -4.9345

PM7_Electronigativity_ev 4.9345

PM7_Back_Donation_Energy_ev -0.894625

PM7_Electrophilicity_ev 3.402164349587816

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

SMILES c1(nnc(s1)SCC)N

Canonical_SMILES CCSc1nnc(s1)N

InChI 1/C4H7N3S2/c1-2-8-4-7-6-3(5)9-4/h2H2,1H3,(H2,5,6)/f/h5H2

InChI_3D 1S/C4H7N3S2/c1-2-8-4-7-6-3(5)9-4/h2H2,1H3,(H2,5,6)

AuxInfo 1/1/N:3,4,1,2,7,5,6,9,8/F:m/rA:16nCCCCNNNSSHHHHHHH/rB:;;s3;d1;d2s5;s1;s1s2;s2s4;s3;s3;s3;s4;s4;s7;s7;/rC:;-1.6198,0,0;-4.0567,-1.0302,0;-3.3139,-.3608,0;-.3118,-.9518,0;-1.3133,-.9518,0;.9515,.3077,0;-.8125,.5908,0;-2.571,.3086,0;-3.722,-1.4017,0;-4.3914,-.6588,0;-4.4282,-1.365,0;-3.6486,.0106,0;-2.9791,-.7322,0;1.0561,.7966,0;1.3226,-.0274,0;

Duplicates ChEBI194786

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194786.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194786.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194786.sdf

Formula	C₄H₇N₃S₂
MW	161.24
InChIKey	VWRHSNKTSSIMGE-GLFQYTTQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	2
Unbranched_Chain	3
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	1.5
logP	1.8135
PSA	105.34
MR	40.8414
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.90793
PM7_Total_Energy_ev	-1497.07885
PM7_Electronic_Energy_ev	-6748.69435
PM7_Dipole_Debye	3.21118
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.513
PM7_LUMO_Energy_ev	-1.356
PM7_COSMO_Area_square_ang	179.58
PM7_COSMO_Volue_cubic_ang	176.3
PM7_Electron_Affinity_ev	1.356
PM7_Ionization_Energy_ev	8.513
PM7_Energy_Gap_ev	7.157
PM7_Global_Hardness_ev	3.5785
PM7_Global_Softness_ev	0.2794466955428252
PM7_Chemical_Potential_ev	-4.9345
PM7_Electronigativity_ev	4.9345
PM7_Back_Donation_Energy_ev	-0.894625
PM7_Electrophilicity_ev	3.402164349587816
OPENEYE_Name	5-ethylsulfanyl-1,3,4-thiadiazol-2-amine
SMILES	c1(nnc(s1)SCC)N
Canonical_SMILES	CCSc1nnc(s1)N
InChI	1/C4H7N3S2/c1-2-8-4-7-6-3(5)9-4/h2H2,1H3,(H2,5,6)/f/h5H2
InChI_3D	1S/C4H7N3S2/c1-2-8-4-7-6-3(5)9-4/h2H2,1H3,(H2,5,6)
AuxInfo	1/1/N:3,4,1,2,7,5,6,9,8/F:m/rA:16nCCCCNNNSSHHHHHHH/rB:;;s3;d1;d2s5;s1;s1s2;s2s4;s3;s3;s3;s4;s4;s7;s7;/rC:;-1.6198,0,0;-4.0567,-1.0302,0;-3.3139,-.3608,0;-.3118,-.9518,0;-1.3133,-.9518,0;.9515,.3077,0;-.8125,.5908,0;-2.571,.3086,0;-3.722,-1.4017,0;-4.3914,-.6588,0;-4.4282,-1.365,0;-3.6486,.0106,0;-2.9791,-.7322,0;1.0561,.7966,0;1.3226,-.0274,0;
Duplicates	ChEBI194786
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194786.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194786.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194786.sdf