CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32671_p0 (10377)

Formula C₂H₅NS₂

MW 107.19

InChIKey UQYHHBYNPBMDEF-CYMSMXCWNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 12

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 4

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.15

logP 0.7415

PSA 89.63

MR 30.3877

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.61085

PM7_Total_Energy_ev -852.55113

PM7_Electronic_Energy_ev -2902.53031

PM7_Dipole_Debye 5.14869

PM7_Point_Group Cs

PM7_HOMO_Energy_ev 0.126

PM7_LUMO_Energy_ev 8.897

PM7_COSMO_Area_square_ang 140.55

PM7_COSMO_Volue_cubic_ang 130.14

PM7_Electron_Affinity_ev -8.897

PM7_Ionization_Energy_ev -0.126

PM7_Energy_Gap_ev 8.771

PM7_Global_Hardness_ev 4.3855

PM7_Global_Softness_ev 0.22802417056207958

PM7_Chemical_Potential_ev 4.5115

PM7_Electronigativity_ev -4.5115

PM7_Back_Donation_Energy_ev -1.096375

PM7_Electrophilicity_ev 2.3205600558659216

OPENEYE_Name (sulfidomethylamino)methanethiolate

SMILES C(NC[S-])[S-]

Canonical_SMILES SCNCS

InChI 1/C2H7NS2/c4-1-3-2-5/h3-5H,1-2H2/p-2/fC2H5NS2/h4-5h/q-2

InChI_3D 1S/C2H7NS2/c4-1-3-2-5/h3-5H,1-2H2

AuxInfo 1/1/N:1,2,3,4,5/E:(1,2)(4,5)/F:m/E:m/rA:10nCCNS-S-HHHHH/rB:;s1s2;s1;s2;s1;s1;s2;s2;s3;/rC:;.866,-1.5,0;0,-1,0;0,1,0;1.7321,-2,0;.5,0,0;-.5,0,0;.616,-1.933,0;1.116,-1.067,0;-.433,-1.25,0;

Duplicates ChEBI32671_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32671_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32671_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32671_p0.sdf

Formula	C₂H₅NS₂
MW	107.19
InChIKey	UQYHHBYNPBMDEF-CYMSMXCWNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	12
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	4
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.15
logP	0.7415
PSA	89.63
MR	30.3877
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.61085
PM7_Total_Energy_ev	-852.55113
PM7_Electronic_Energy_ev	-2902.53031
PM7_Dipole_Debye	5.14869
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	0.126
PM7_LUMO_Energy_ev	8.897
PM7_COSMO_Area_square_ang	140.55
PM7_COSMO_Volue_cubic_ang	130.14
PM7_Electron_Affinity_ev	-8.897
PM7_Ionization_Energy_ev	-0.126
PM7_Energy_Gap_ev	8.771
PM7_Global_Hardness_ev	4.3855
PM7_Global_Softness_ev	0.22802417056207958
PM7_Chemical_Potential_ev	4.5115
PM7_Electronigativity_ev	-4.5115
PM7_Back_Donation_Energy_ev	-1.096375
PM7_Electrophilicity_ev	2.3205600558659216
OPENEYE_Name	(sulfidomethylamino)methanethiolate
SMILES	C(NC[S-])[S-]
Canonical_SMILES	SCNCS
InChI	1/C2H7NS2/c4-1-3-2-5/h3-5H,1-2H2/p-2/fC2H5NS2/h4-5h/q-2
InChI_3D	1S/C2H7NS2/c4-1-3-2-5/h3-5H,1-2H2
AuxInfo	1/1/N:1,2,3,4,5/E:(1,2)(4,5)/F:m/E:m/rA:10nCCNS-S-HHHHH/rB:;s1s2;s1;s2;s1;s1;s2;s2;s3;/rC:;.866,-1.5,0;0,-1,0;0,1,0;1.7321,-2,0;.5,0,0;-.5,0,0;.616,-1.933,0;1.116,-1.067,0;-.433,-1.25,0;
Duplicates	ChEBI32671_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32671_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32671_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32671_p0.sdf