CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7521_p0 (3362)

Formula C₅H₁₁NS₂

MW 149.27

InChIKey DSOOGBGKEWZRIH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.22

logP 1.3116

PSA 53.84

MR 42.113

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.12958

PM7_Total_Energy_ev -1302.21992

PM7_Electronic_Energy_ev -6524.72229

PM7_Dipole_Debye 3.70327

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.158

PM7_LUMO_Energy_ev -0.934

PM7_COSMO_Area_square_ang 174.71

PM7_COSMO_Volue_cubic_ang 182.44

PM7_Electron_Affinity_ev 0.934

PM7_Ionization_Energy_ev 8.158

PM7_Energy_Gap_ev 7.224

PM7_Global_Hardness_ev 3.612

PM7_Global_Softness_ev 0.2768549280177187

PM7_Chemical_Potential_ev -4.546

PM7_Electronigativity_ev 4.546

PM7_Back_Donation_Energy_ev -0.903

PM7_Electrophilicity_ev 2.8607580287929126

OPENEYE_Name ~{N},~{N}-dimethyldithiolan-4-amine

SMILES C1C(CSS1)N(C)C

Canonical_SMILES CN(C1CSSC1)C

InChI 1/C5H11NS2/c1-6(2)5-3-7-8-4-5/h5H,3-4H2,1-2H3

InChI_3D 1S/C5H11NS2/c1-6(2)5-3-7-8-4-5/h5H,3-4H2,1-2H3

AuxInfo 1/0/N:4,5,1,2,3,6,7,8/E:(1,2)(3,4)(7,8)/rA:19nCCCCCNSSHHHHHHHHHHH/rB:;s1s2;;;s3s4s5;s1;s2s7;s1;s1;s2;s2;s3;s4;s4;s4;s5;s5;s5;/rC:1.0015,0,0;-.3065,.9518,0;;-1.6463,.5381,0;-1.2892,-1.1567,0;-.9785,-.2062,0;1.3133,.9518,0;.5008,1.5426,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;.0518,-.4973,0;-1.2742,.872,0;-2.0185,.2042,0;-1.9803,.9103,0;-1.7644,-1.0014,0;-.8139,-1.3121,0;-1.4445,-1.632,0;

Duplicates ChEBI7521_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7521_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7521_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7521_p0.sdf

Formula	C₅H₁₁NS₂
MW	149.27
InChIKey	DSOOGBGKEWZRIH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.22
logP	1.3116
PSA	53.84
MR	42.113
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.12958
PM7_Total_Energy_ev	-1302.21992
PM7_Electronic_Energy_ev	-6524.72229
PM7_Dipole_Debye	3.70327
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.158
PM7_LUMO_Energy_ev	-0.934
PM7_COSMO_Area_square_ang	174.71
PM7_COSMO_Volue_cubic_ang	182.44
PM7_Electron_Affinity_ev	0.934
PM7_Ionization_Energy_ev	8.158
PM7_Energy_Gap_ev	7.224
PM7_Global_Hardness_ev	3.612
PM7_Global_Softness_ev	0.2768549280177187
PM7_Chemical_Potential_ev	-4.546
PM7_Electronigativity_ev	4.546
PM7_Back_Donation_Energy_ev	-0.903
PM7_Electrophilicity_ev	2.8607580287929126
OPENEYE_Name	~{N},~{N}-dimethyldithiolan-4-amine
SMILES	C1C(CSS1)N(C)C
Canonical_SMILES	CN(C1CSSC1)C
InChI	1/C5H11NS2/c1-6(2)5-3-7-8-4-5/h5H,3-4H2,1-2H3
InChI_3D	1S/C5H11NS2/c1-6(2)5-3-7-8-4-5/h5H,3-4H2,1-2H3
AuxInfo	1/0/N:4,5,1,2,3,6,7,8/E:(1,2)(3,4)(7,8)/rA:19nCCCCCNSSHHHHHHHHHHH/rB:;s1s2;;;s3s4s5;s1;s2s7;s1;s1;s2;s2;s3;s4;s4;s4;s5;s5;s5;/rC:1.0015,0,0;-.3065,.9518,0;;-1.6463,.5381,0;-1.2892,-1.1567,0;-.9785,-.2062,0;1.3133,.9518,0;.5008,1.5426,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;.0518,-.4973,0;-1.2742,.872,0;-2.0185,.2042,0;-1.9803,.9103,0;-1.7644,-1.0014,0;-.8139,-1.3121,0;-1.4445,-1.632,0;
Duplicates	ChEBI7521_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7521_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7521_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7521_p0.sdf