CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32670_p0 (10375)

Formula C₂H₇NS₂

MW 109.2

InChIKey UQYHHBYNPBMDEF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 3

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 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.1429

PM7_Total_Energy_ev -879.39587

PM7_Electronic_Energy_ev -3209.61549

PM7_Dipole_Debye 4.52361

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.974

PM7_LUMO_Energy_ev -0.485

PM7_COSMO_Area_square_ang 142.48

PM7_COSMO_Volue_cubic_ang 131.39

PM7_Electron_Affinity_ev 0.485

PM7_Ionization_Energy_ev 8.974

PM7_Energy_Gap_ev 8.489

PM7_Global_Hardness_ev 4.2445

PM7_Global_Softness_ev 0.23559901048415596

PM7_Chemical_Potential_ev -4.7295

PM7_Electronigativity_ev 4.7295

PM7_Back_Donation_Energy_ev -1.061125

PM7_Electrophilicity_ev 2.634959388620568

OPENEYE_Name (sulfanylmethylamino)methanethiol

SMILES C(NCS)S

Canonical_SMILES SCNCS

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

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

AuxInfo 1/0/N:1,2,3,4,5/E:(1,2)(4,5)/rA:12nCCNSSHHHHHHH/rB:;s1s2;s1;s2;s1;s1;s2;s2;s3;s4;s5;/rC:;1.5,.866,0;1,0,0;-1,0,0;2,1.7321,0;0,-.5,0;0,.5,0;1.067,1.116,0;1.933,.616,0;1.25,-.433,0;-1.25,-.433,0;1.75,2.1651,0;

Duplicates ChEBI32670_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32670_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32670_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32670_p0.sdf

Formula	C₂H₇NS₂
MW	109.2
InChIKey	UQYHHBYNPBMDEF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	3
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	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.1429
PM7_Total_Energy_ev	-879.39587
PM7_Electronic_Energy_ev	-3209.61549
PM7_Dipole_Debye	4.52361
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.974
PM7_LUMO_Energy_ev	-0.485
PM7_COSMO_Area_square_ang	142.48
PM7_COSMO_Volue_cubic_ang	131.39
PM7_Electron_Affinity_ev	0.485
PM7_Ionization_Energy_ev	8.974
PM7_Energy_Gap_ev	8.489
PM7_Global_Hardness_ev	4.2445
PM7_Global_Softness_ev	0.23559901048415596
PM7_Chemical_Potential_ev	-4.7295
PM7_Electronigativity_ev	4.7295
PM7_Back_Donation_Energy_ev	-1.061125
PM7_Electrophilicity_ev	2.634959388620568
OPENEYE_Name	(sulfanylmethylamino)methanethiol
SMILES	C(NCS)S
Canonical_SMILES	SCNCS
InChI	1/C2H7NS2/c4-1-3-2-5/h3-5H,1-2H2
InChI_3D	1S/C2H7NS2/c4-1-3-2-5/h3-5H,1-2H2
AuxInfo	1/0/N:1,2,3,4,5/E:(1,2)(4,5)/rA:12nCCNSSHHHHHHH/rB:;s1s2;s1;s2;s1;s1;s2;s2;s3;s4;s5;/rC:;1.5,.866,0;1,0,0;-1,0,0;2,1.7321,0;0,-.5,0;0,.5,0;1.067,1.116,0;1.933,.616,0;1.25,-.433,0;-1.25,-.433,0;1.75,2.1651,0;
Duplicates	ChEBI32670_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32670_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32670_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32670_p0.sdf