CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179581_s0 (95552)

Formula C₄H₈O₂S₂

MW 152.23

InChIKey YUIOPHXTILULQC-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 -0.27

logP 0.1032

PSA 91.06

MR 36.7336

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.12023

PM7_Total_Energy_ev -1543.26229

PM7_Electronic_Energy_ev -6842.00291

PM7_Dipole_Debye 0.00069

PM7_Point_Group Ci

PM7_HOMO_Energy_ev -9.027

PM7_LUMO_Energy_ev -0.5

PM7_COSMO_Area_square_ang 156.14

PM7_COSMO_Volue_cubic_ang 163.04

PM7_Electron_Affinity_ev 0.5

PM7_Ionization_Energy_ev 9.027

PM7_Energy_Gap_ev 8.527

PM7_Global_Hardness_ev 4.2635

PM7_Global_Softness_ev 0.23454907939486339

PM7_Chemical_Potential_ev -4.7635

PM7_Electronigativity_ev 4.7635

PM7_Back_Donation_Energy_ev -1.065875

PM7_Electrophilicity_ev 2.6610686349243577

OPENEYE_Name (2~{S},5~{R})-1,4-dithiane-2,5-diol

SMILES C1C(SCC(S1)O)O

Canonical_SMILES O[C@@H]1SC[C@H](SC1)O

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

InChI_3D 1S/C4H8O2S2/c5-3-1-7-4(6)2-8-3/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;s2;s3;s4;s1s4;s2s3;s1;s1;s2;s2;s3;s4;s5;s6;/rC:0,1.0051,0;1.7348,0,0;;1.7348,1.0051,0;-1.7237,.3023,0;3.4576,.6979,0;.8674,1.5126,0;.8674,-.4976,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;-.1701,-.4702,0;1.9076,1.4743,0;-2.0447,-.081,0;3.7798,1.0803,0;

Duplicates ChEBI179581_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179581_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179581_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179581_s0.sdf

Formula	C₄H₈O₂S₂
MW	152.23
InChIKey	YUIOPHXTILULQC-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	-0.27
logP	0.1032
PSA	91.06
MR	36.7336
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.12023
PM7_Total_Energy_ev	-1543.26229
PM7_Electronic_Energy_ev	-6842.00291
PM7_Dipole_Debye	0.00069
PM7_Point_Group	Ci
PM7_HOMO_Energy_ev	-9.027
PM7_LUMO_Energy_ev	-0.5
PM7_COSMO_Area_square_ang	156.14
PM7_COSMO_Volue_cubic_ang	163.04
PM7_Electron_Affinity_ev	0.5
PM7_Ionization_Energy_ev	9.027
PM7_Energy_Gap_ev	8.527
PM7_Global_Hardness_ev	4.2635
PM7_Global_Softness_ev	0.23454907939486339
PM7_Chemical_Potential_ev	-4.7635
PM7_Electronigativity_ev	4.7635
PM7_Back_Donation_Energy_ev	-1.065875
PM7_Electrophilicity_ev	2.6610686349243577
OPENEYE_Name	(2~{S},5~{R})-1,4-dithiane-2,5-diol
SMILES	C1C(SCC(S1)O)O
Canonical_SMILES	O[C@@H]1SC[C@H](SC1)O
InChI	1/C4H8O2S2/c5-3-1-7-4(6)2-8-3/h3-6H,1-2H2
InChI_3D	1S/C4H8O2S2/c5-3-1-7-4(6)2-8-3/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;s2;s3;s4;s1s4;s2s3;s1;s1;s2;s2;s3;s4;s5;s6;/rC:0,1.0051,0;1.7348,0,0;;1.7348,1.0051,0;-1.7237,.3023,0;3.4576,.6979,0;.8674,1.5126,0;.8674,-.4976,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;-.1701,-.4702,0;1.9076,1.4743,0;-2.0447,-.081,0;3.7798,1.0803,0;
Duplicates	ChEBI179581_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179581_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179581_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179581_s0.sdf