CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01968_p0_t0 (2212)

Formula C₂H₅NS

MW 75.13

InChIKey JLZMZFJVTNYDOT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 9

Number_Heavy_Atoms 4

Number_Rings 0

Number_Bonds 8

Rotat_Bonds 1

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP -0.34

logP 1.0464

PSA 64.82

MR 21.8904

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.84036

PM7_Total_Energy_ev -675.85791

PM7_Electronic_Energy_ev -2118.04249

PM7_Dipole_Debye 2.24428

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.817

PM7_LUMO_Energy_ev 0.216

PM7_COSMO_Area_square_ang 109.36

PM7_COSMO_Volue_cubic_ang 94.64

PM7_Electron_Affinity_ev -0.216

PM7_Ionization_Energy_ev 7.817

PM7_Energy_Gap_ev 8.033

PM7_Global_Hardness_ev 4.0165

PM7_Global_Softness_ev 0.24897298643097224

PM7_Chemical_Potential_ev -3.8005

PM7_Electronigativity_ev 3.8005

PM7_Back_Donation_Energy_ev -1.004125

PM7_Electrophilicity_ev 1.7980580418274617

OPENEYE_Name (~{Z})-2-aminoethenethiol

SMILES C(=CS)N

Canonical_SMILES N/C=CS

InChI 1/C2H5NS/c3-1-2-4/h1-2,4H,3H2

InChI_3D 1S/C2H5NS/c3-1-2-4/h1-2,4H,3H2/b2-1-

AuxInfo 1/0/N:1,2,3,4/rA:9nCCNSHHHHH/rB:w1;s1;s2;s1;s2;s3;s3;s4;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;-.25,-2.1651,0;

Duplicates DB01968_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01968_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01968_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01968_p0_t0.sdf

Formula	C₂H₅NS
MW	75.13
InChIKey	JLZMZFJVTNYDOT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	9
Number_Heavy_Atoms	4
Number_Rings	0
Number_Bonds	8
Rotat_Bonds	1
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	-0.34
logP	1.0464
PSA	64.82
MR	21.8904
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.84036
PM7_Total_Energy_ev	-675.85791
PM7_Electronic_Energy_ev	-2118.04249
PM7_Dipole_Debye	2.24428
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.817
PM7_LUMO_Energy_ev	0.216
PM7_COSMO_Area_square_ang	109.36
PM7_COSMO_Volue_cubic_ang	94.64
PM7_Electron_Affinity_ev	-0.216
PM7_Ionization_Energy_ev	7.817
PM7_Energy_Gap_ev	8.033
PM7_Global_Hardness_ev	4.0165
PM7_Global_Softness_ev	0.24897298643097224
PM7_Chemical_Potential_ev	-3.8005
PM7_Electronigativity_ev	3.8005
PM7_Back_Donation_Energy_ev	-1.004125
PM7_Electrophilicity_ev	1.7980580418274617
OPENEYE_Name	(~{Z})-2-aminoethenethiol
SMILES	C(=CS)N
Canonical_SMILES	N/C=CS
InChI	1/C2H5NS/c3-1-2-4/h1-2,4H,3H2
InChI_3D	1S/C2H5NS/c3-1-2-4/h1-2,4H,3H2/b2-1-
AuxInfo	1/0/N:1,2,3,4/rA:9nCCNSHHHHH/rB:w1;s1;s2;s1;s2;s3;s3;s4;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;-.25,-2.1651,0;
Duplicates	DB01968_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01968_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01968_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01968_p0_t0.sdf