CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34699 (11179)

Formula C₄H₁₀O₄S

MW 154.18

InChIKey DENRZWYUOJLTMF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.27

logP 1.385

PSA 60.98

MR 32.476

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.28943

PM7_Total_Energy_ev -1984.23836

PM7_Electronic_Energy_ev -8880.27958

PM7_Dipole_Debye 1.45679

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -11.268

PM7_LUMO_Energy_ev -0.182

PM7_COSMO_Area_square_ang 179.44

PM7_COSMO_Volue_cubic_ang 168.83

PM7_Electron_Affinity_ev 0.182

PM7_Ionization_Energy_ev 11.268

PM7_Energy_Gap_ev 11.086

PM7_Global_Hardness_ev 5.543

PM7_Global_Softness_ev 0.1804077214504781

PM7_Chemical_Potential_ev -5.725

PM7_Electronigativity_ev 5.725

PM7_Back_Donation_Energy_ev -1.38575

PM7_Electrophilicity_ev 2.956487912682663

OPENEYE_Name diethyl sulfate

SMILES CCOS(=O)(=O)OCC

Canonical_SMILES CCOS(=O)(=O)OCC

InChI 1/C4H10O4S/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3

InChI_3D 1S/C4H10O4S/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9/E:(1,2)(3,4)(5,6)(7,8)/CRV:9.6/rA:19nCCCCOOOOSHHHHHHHHHH/rB:;s1;s2;;;s3;s4;d5d6s7s8;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;/rC:;5,1,0;0,1,0;4,1,0;2,0,0;2,2,0;1,1,0;3,1,0;2,1,0;.5,0,0;0,-.5,0;-.5,0,0;5,1.5,0;5,.5,0;5.5,1,0;0,1.5,0;-.5,1,0;4,.5,0;4,1.5,0;

Duplicates ChEBI34699

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34699.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34699.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34699.sdf

Formula	C₄H₁₀O₄S
MW	154.18
InChIKey	DENRZWYUOJLTMF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.27
logP	1.385
PSA	60.98
MR	32.476
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.28943
PM7_Total_Energy_ev	-1984.23836
PM7_Electronic_Energy_ev	-8880.27958
PM7_Dipole_Debye	1.45679
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-11.268
PM7_LUMO_Energy_ev	-0.182
PM7_COSMO_Area_square_ang	179.44
PM7_COSMO_Volue_cubic_ang	168.83
PM7_Electron_Affinity_ev	0.182
PM7_Ionization_Energy_ev	11.268
PM7_Energy_Gap_ev	11.086
PM7_Global_Hardness_ev	5.543
PM7_Global_Softness_ev	0.1804077214504781
PM7_Chemical_Potential_ev	-5.725
PM7_Electronigativity_ev	5.725
PM7_Back_Donation_Energy_ev	-1.38575
PM7_Electrophilicity_ev	2.956487912682663
OPENEYE_Name	diethyl sulfate
SMILES	CCOS(=O)(=O)OCC
Canonical_SMILES	CCOS(=O)(=O)OCC
InChI	1/C4H10O4S/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3
InChI_3D	1S/C4H10O4S/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9/E:(1,2)(3,4)(5,6)(7,8)/CRV:9.6/rA:19nCCCCOOOOSHHHHHHHHHH/rB:;s1;s2;;;s3;s4;d5d6s7s8;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;/rC:;5,1,0;0,1,0;4,1,0;2,0,0;2,2,0;1,1,0;3,1,0;2,1,0;.5,0,0;0,-.5,0;-.5,0,0;5,1.5,0;5,.5,0;5.5,1,0;0,1.5,0;-.5,1,0;4,.5,0;4,1.5,0;
Duplicates	ChEBI34699
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34699.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34699.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34699.sdf