CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178973_s0 (95030)

Formula C₆H₁₂O₂S₂

MW 180.28

InChIKey NHKIYYMFGJBOTK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 22

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 0.94

logP 0.8834

PSA 91.06

MR 46.4236

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.5078

PM7_Total_Energy_ev -1843.52262

PM7_Electronic_Energy_ev -9723.58916

PM7_Dipole_Debye 2.49176

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.944

PM7_LUMO_Energy_ev -0.572

PM7_COSMO_Area_square_ang 186.29

PM7_COSMO_Volue_cubic_ang 205.95

PM7_Electron_Affinity_ev 0.572

PM7_Ionization_Energy_ev 8.944

PM7_Energy_Gap_ev 8.372

PM7_Global_Hardness_ev 4.186

PM7_Global_Softness_ev 0.23889154323936931

PM7_Chemical_Potential_ev -4.758

PM7_Electronigativity_ev 4.758

PM7_Back_Donation_Energy_ev -1.0465

PM7_Electrophilicity_ev 2.704080745341615

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

SMILES C1C(SCC(S1)(C)O)(C)O

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

InChI 1/C6H12O2S2/c1-5(7)3-10-6(2,8)4-9-5/h7-8H,3-4H2,1-2H3

InChI_3D 1S/C6H12O2S2/c1-5(7)3-10-6(2,8)4-9-5/h7-8H,3-4H2,1-2H3/t5-,6-/m1/s1

AuxInfo 1/0/N:5,6,1,2,3,4,7,8,10,9/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:22cCCCCCCOOSSHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s3;s4;s1s4;s2s3;s1;s1;s2;s2;s5;s5;s5;s6;s6;s6;s7;s8;/rC:0,1.0051,0;1.7348,0,0;;1.7348,1.0051,0;-.3403,-.9403,0;2.3397,2.6472,0;-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;.1299,-1.1105,0;-.5104,-1.4105,0;-.8104,-.7702,0;1.8705,2.8201,0;2.8089,2.4744,0;2.5125,3.1164,0;-2.0447,-.081,0;3.7798,1.0803,0;

Duplicates ChEBI178973_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178973_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178973_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178973_s0.sdf

Formula	C₆H₁₂O₂S₂
MW	180.28
InChIKey	NHKIYYMFGJBOTK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	22
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	0.94
logP	0.8834
PSA	91.06
MR	46.4236
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.5078
PM7_Total_Energy_ev	-1843.52262
PM7_Electronic_Energy_ev	-9723.58916
PM7_Dipole_Debye	2.49176
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.944
PM7_LUMO_Energy_ev	-0.572
PM7_COSMO_Area_square_ang	186.29
PM7_COSMO_Volue_cubic_ang	205.95
PM7_Electron_Affinity_ev	0.572
PM7_Ionization_Energy_ev	8.944
PM7_Energy_Gap_ev	8.372
PM7_Global_Hardness_ev	4.186
PM7_Global_Softness_ev	0.23889154323936931
PM7_Chemical_Potential_ev	-4.758
PM7_Electronigativity_ev	4.758
PM7_Back_Donation_Energy_ev	-1.0465
PM7_Electrophilicity_ev	2.704080745341615
OPENEYE_Name	(2~{R},5~{R})-2,5-dimethyl-1,4-dithiane-2,5-diol
SMILES	C1C(SCC(S1)(C)O)(C)O
Canonical_SMILES	C[C@@]1(O)SC[C@](SC1)(C)O
InChI	1/C6H12O2S2/c1-5(7)3-10-6(2,8)4-9-5/h7-8H,3-4H2,1-2H3
InChI_3D	1S/C6H12O2S2/c1-5(7)3-10-6(2,8)4-9-5/h7-8H,3-4H2,1-2H3/t5-,6-/m1/s1
AuxInfo	1/0/N:5,6,1,2,3,4,7,8,10,9/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:22cCCCCCCOOSSHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s3;s4;s1s4;s2s3;s1;s1;s2;s2;s5;s5;s5;s6;s6;s6;s7;s8;/rC:0,1.0051,0;1.7348,0,0;;1.7348,1.0051,0;-.3403,-.9403,0;2.3397,2.6472,0;-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;.1299,-1.1105,0;-.5104,-1.4105,0;-.8104,-.7702,0;1.8705,2.8201,0;2.8089,2.4744,0;2.5125,3.1164,0;-2.0447,-.081,0;3.7798,1.0803,0;
Duplicates	ChEBI178973_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178973_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178973_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178973_s0.sdf