CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02486 (2757)

Formula C₄H₁₀O₂S₂

MW 154.24

InChIKey KYNFOMQIXZUKRK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 7

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.34

logP 0.3524

PSA 91.06

MR 38.8476

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.16113

PM7_Total_Energy_ev -1570.52085

PM7_Electronic_Energy_ev -6628.39521

PM7_Dipole_Debye 3.38588

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.948

PM7_LUMO_Energy_ev -0.858

PM7_COSMO_Area_square_ang 180.54

PM7_COSMO_Volue_cubic_ang 181.03

PM7_Electron_Affinity_ev 0.858

PM7_Ionization_Energy_ev 8.948

PM7_Energy_Gap_ev 8.09

PM7_Global_Hardness_ev 4.045

PM7_Global_Softness_ev 0.24721878862793573

PM7_Chemical_Potential_ev -4.903

PM7_Electronigativity_ev 4.903

PM7_Back_Donation_Energy_ev -1.01125

PM7_Electrophilicity_ev 2.9714967861557477

OPENEYE_Name 2-(2-hydroxyethyldisulfanyl)ethanol

SMILES C(CSSCCO)O

Canonical_SMILES OCCSSCCO

InChI 1/C4H10O2S2/c5-1-3-7-8-4-2-6/h5-6H,1-4H2

InChI_3D 1S/C4H10O2S2/c5-1-3-7-8-4-2-6/h5-6H,1-4H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)/rA:18nCCCCOOSSHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;/rC:;4.5,.866,0;1,0,0;3.5,.866,0;-1,0,0;5.5,.866,0;2,0,0;2.5,.866,0;0,-.5,0;0,.5,0;4.5,1.366,0;4.5,.366,0;1,.5,0;1,-.5,0;3.5,.366,0;3.5,1.366,0;-1.25,-.433,0;5.75,1.299,0;

Duplicates DB02486

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02486.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02486.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02486.sdf

Formula	C₄H₁₀O₂S₂
MW	154.24
InChIKey	KYNFOMQIXZUKRK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	7
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.34
logP	0.3524
PSA	91.06
MR	38.8476
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.16113
PM7_Total_Energy_ev	-1570.52085
PM7_Electronic_Energy_ev	-6628.39521
PM7_Dipole_Debye	3.38588
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.948
PM7_LUMO_Energy_ev	-0.858
PM7_COSMO_Area_square_ang	180.54
PM7_COSMO_Volue_cubic_ang	181.03
PM7_Electron_Affinity_ev	0.858
PM7_Ionization_Energy_ev	8.948
PM7_Energy_Gap_ev	8.09
PM7_Global_Hardness_ev	4.045
PM7_Global_Softness_ev	0.24721878862793573
PM7_Chemical_Potential_ev	-4.903
PM7_Electronigativity_ev	4.903
PM7_Back_Donation_Energy_ev	-1.01125
PM7_Electrophilicity_ev	2.9714967861557477
OPENEYE_Name	2-(2-hydroxyethyldisulfanyl)ethanol
SMILES	C(CSSCCO)O
Canonical_SMILES	OCCSSCCO
InChI	1/C4H10O2S2/c5-1-3-7-8-4-2-6/h5-6H,1-4H2
InChI_3D	1S/C4H10O2S2/c5-1-3-7-8-4-2-6/h5-6H,1-4H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)/rA:18nCCCCOOSSHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;/rC:;4.5,.866,0;1,0,0;3.5,.866,0;-1,0,0;5.5,.866,0;2,0,0;2.5,.866,0;0,-.5,0;0,.5,0;4.5,1.366,0;4.5,.366,0;1,.5,0;1,-.5,0;3.5,.366,0;3.5,1.366,0;-1.25,-.433,0;5.75,1.299,0;
Duplicates	DB02486
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02486.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02486.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02486.sdf