CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28059 (8000)

Formula C₄H₈O₂S₂

MW 152.23

InChIKey YPGMOWHXEQDBBV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

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 -0.41

logP 0.1032

PSA 91.06

MR 36.7336

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.08915

PM7_Total_Energy_ev -1543.60162

PM7_Electronic_Energy_ev -6869.25674

PM7_Dipole_Debye 2.28983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.67

PM7_LUMO_Energy_ev -1.017

PM7_COSMO_Area_square_ang 159.34

PM7_COSMO_Volue_cubic_ang 165.57

PM7_Electron_Affinity_ev 1.017

PM7_Ionization_Energy_ev 8.67

PM7_Energy_Gap_ev 7.653

PM7_Global_Hardness_ev 3.8265

PM7_Global_Softness_ev 0.2613354240167255

PM7_Chemical_Potential_ev -4.8435

PM7_Electronigativity_ev 4.8435

PM7_Back_Donation_Energy_ev -0.956625

PM7_Electrophilicity_ev 3.0653981771854175

OPENEYE_Name (4~{R},5~{S})-dithiane-4,5-diol

SMILES C1C(C(CSS1)O)O

Canonical_SMILES O[C@@H]1CSSC[C@@H]1O

InChI 1/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2

InChI_3D 1S/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2/t3-,4+

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)/rA:16cCCCCOOSSHHHHHHHH/rB:;s1;s2s3;s3;s4;s1;s2s7;s1;s1;s2;s2;s3;s4;s5;s6;/rC:0,1.0051,0;1.7348,0,0;;.8674,-.4976,0;-.5955,-1.6456,0;1.991,-1.8392,0;.8674,1.5126,0;1.7348,1.0051,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;-.4925,.0864,0;.5464,-.8809,0;-1.0877,-1.7333,0;1.8196,-2.3089,0;

Duplicates ChEBI28059;ChEBI41837;ChEBI42147

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28059.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28059.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28059.sdf

Formula	C₄H₈O₂S₂
MW	152.23
InChIKey	YPGMOWHXEQDBBV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
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	-0.41
logP	0.1032
PSA	91.06
MR	36.7336
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.08915
PM7_Total_Energy_ev	-1543.60162
PM7_Electronic_Energy_ev	-6869.25674
PM7_Dipole_Debye	2.28983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.67
PM7_LUMO_Energy_ev	-1.017
PM7_COSMO_Area_square_ang	159.34
PM7_COSMO_Volue_cubic_ang	165.57
PM7_Electron_Affinity_ev	1.017
PM7_Ionization_Energy_ev	8.67
PM7_Energy_Gap_ev	7.653
PM7_Global_Hardness_ev	3.8265
PM7_Global_Softness_ev	0.2613354240167255
PM7_Chemical_Potential_ev	-4.8435
PM7_Electronigativity_ev	4.8435
PM7_Back_Donation_Energy_ev	-0.956625
PM7_Electrophilicity_ev	3.0653981771854175
OPENEYE_Name	(4~{R},5~{S})-dithiane-4,5-diol
SMILES	C1C(C(CSS1)O)O
Canonical_SMILES	O[C@@H]1CSSC[C@@H]1O
InChI	1/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2
InChI_3D	1S/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2/t3-,4+
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)/rA:16cCCCCOOSSHHHHHHHH/rB:;s1;s2s3;s3;s4;s1;s2s7;s1;s1;s2;s2;s3;s4;s5;s6;/rC:0,1.0051,0;1.7348,0,0;;.8674,-.4976,0;-.5955,-1.6456,0;1.991,-1.8392,0;.8674,1.5126,0;1.7348,1.0051,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;-.4925,.0864,0;.5464,-.8809,0;-1.0877,-1.7333,0;1.8196,-2.3089,0;
Duplicates	ChEBI28059;ChEBI41837;ChEBI42147
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28059.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28059.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28059.sdf