CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193666_s0 (106979)

Formula C₆H₁₂O₂S

MW 148.22

InChIKey WUHFWXZFUPGXHX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.39

logP 1.8044

PSA 43.76

MR 38.603

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.43771

PM7_Total_Energy_ev -1666.45586

PM7_Electronic_Energy_ev -8388.55958

PM7_Dipole_Debye 2.44087

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.785

PM7_LUMO_Energy_ev -0.245

PM7_COSMO_Area_square_ang 178.32

PM7_COSMO_Volue_cubic_ang 178.1

PM7_Electron_Affinity_ev 0.245

PM7_Ionization_Energy_ev 8.785

PM7_Energy_Gap_ev 8.54

PM7_Global_Hardness_ev 4.27

PM7_Global_Softness_ev 0.234192037470726

PM7_Chemical_Potential_ev -4.515

PM7_Electronigativity_ev 4.515

PM7_Back_Donation_Energy_ev -1.0675

PM7_Electrophilicity_ev 2.38702868852459

OPENEYE_Name (4~{R},6~{S})-2,4,6-trimethyl-1,3,5-dioxathiane

SMILES C1(OC(SC(O1)C)C)C

Canonical_SMILES C[C@@H]1O[C@H](C)S[C@@H](O1)C

InChI 1/C6H12O2S/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3

InChI_3D 1S/C6H12O2S/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3/t4-,5+,6-

AuxInfo 1/0/N:4,5,6,1,2,3,7,8,9/E:(2,3)(5,6)(7,8)/rA:21cCCCCCCOOSHHHHHHHHHHHH/rB:;;s1;s2;s3;s1s2;s1s3;s2s3;s1;s2;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;-.8675,1.5027,0;.8675,1.5027,0;.642,-.7667,0;-1.852,1.3271,0;1.4725,3.1448,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-.321,-.3833,0;-1.0404,1.9719,0;1.3597,1.4149,0;.2587,-1.0877,0;.9631,-1.15,0;1.0254,-.4456,0;-1.9398,1.8193,0;-1.7642,.8349,0;-2.3442,1.2393,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;

Duplicates ChEBI193666_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193666_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193666_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193666_s0.sdf

Formula	C₆H₁₂O₂S
MW	148.22
InChIKey	WUHFWXZFUPGXHX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.39
logP	1.8044
PSA	43.76
MR	38.603
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.43771
PM7_Total_Energy_ev	-1666.45586
PM7_Electronic_Energy_ev	-8388.55958
PM7_Dipole_Debye	2.44087
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.785
PM7_LUMO_Energy_ev	-0.245
PM7_COSMO_Area_square_ang	178.32
PM7_COSMO_Volue_cubic_ang	178.1
PM7_Electron_Affinity_ev	0.245
PM7_Ionization_Energy_ev	8.785
PM7_Energy_Gap_ev	8.54
PM7_Global_Hardness_ev	4.27
PM7_Global_Softness_ev	0.234192037470726
PM7_Chemical_Potential_ev	-4.515
PM7_Electronigativity_ev	4.515
PM7_Back_Donation_Energy_ev	-1.0675
PM7_Electrophilicity_ev	2.38702868852459
OPENEYE_Name	(4~{R},6~{S})-2,4,6-trimethyl-1,3,5-dioxathiane
SMILES	C1(OC(SC(O1)C)C)C
Canonical_SMILES	C[C@@H]1O[C@H](C)S[C@@H](O1)C
InChI	1/C6H12O2S/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3
InChI_3D	1S/C6H12O2S/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3/t4-,5+,6-
AuxInfo	1/0/N:4,5,6,1,2,3,7,8,9/E:(2,3)(5,6)(7,8)/rA:21cCCCCCCOOSHHHHHHHHHHHH/rB:;;s1;s2;s3;s1s2;s1s3;s2s3;s1;s2;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;-.8675,1.5027,0;.8675,1.5027,0;.642,-.7667,0;-1.852,1.3271,0;1.4725,3.1448,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-.321,-.3833,0;-1.0404,1.9719,0;1.3597,1.4149,0;.2587,-1.0877,0;.9631,-1.15,0;1.0254,-.4456,0;-1.9398,1.8193,0;-1.7642,.8349,0;-2.3442,1.2393,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;
Duplicates	ChEBI193666_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193666_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193666_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193666_s0.sdf