CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194844 (108030)

Formula C₄H₈O₃S

MW 136.17

InChIKey WWRUZECKUVNAPB-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 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.39

logP 0.5122

PSA 51.75

MR 29.277

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.76946

PM7_Total_Energy_ev -1661.80873

PM7_Electronic_Energy_ev -7263.62957

PM7_Dipole_Debye 3.73515

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.741

PM7_LUMO_Energy_ev 0.932

PM7_COSMO_Area_square_ang 143.17

PM7_COSMO_Volue_cubic_ang 141.73

PM7_Electron_Affinity_ev -0.932

PM7_Ionization_Energy_ev 10.741

PM7_Energy_Gap_ev 11.673

PM7_Global_Hardness_ev 5.8365

PM7_Global_Softness_ev 0.17133556069562236

PM7_Chemical_Potential_ev -4.9045

PM7_Electronigativity_ev 4.9045

PM7_Back_Donation_Energy_ev -1.459125

PM7_Electrophilicity_ev 2.060663090036837

OPENEYE_Name 1,4-oxathiane 4,4-dioxide

SMILES C1CS(=O)(=O)CCO1

Canonical_SMILES O=S1(=O)CCOCC1

InChI 1/C4H8O3S/c5-8(6)3-1-7-2-4-8/h1-4H2

InChI_3D 1S/C4H8O3S/c5-8(6)3-1-7-2-4-8/h1-4H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)/CRV:8.6/rA:16nCCCCOOOSHHHHHHHH/rB:;s1;s2;;;s1s2;s3s4d5d6;s1;s1;s2;s2;s3;s3;s4;s4;/rC:;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.2231,2.2774,0;1.5117,2.2774,0;.8674,-.4976,0;.8674,1.5126,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;

Duplicates ChEBI194844

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194844.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194844.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194844.sdf

Formula	C₄H₈O₃S
MW	136.17
InChIKey	WWRUZECKUVNAPB-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	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.39
logP	0.5122
PSA	51.75
MR	29.277
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.76946
PM7_Total_Energy_ev	-1661.80873
PM7_Electronic_Energy_ev	-7263.62957
PM7_Dipole_Debye	3.73515
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.741
PM7_LUMO_Energy_ev	0.932
PM7_COSMO_Area_square_ang	143.17
PM7_COSMO_Volue_cubic_ang	141.73
PM7_Electron_Affinity_ev	-0.932
PM7_Ionization_Energy_ev	10.741
PM7_Energy_Gap_ev	11.673
PM7_Global_Hardness_ev	5.8365
PM7_Global_Softness_ev	0.17133556069562236
PM7_Chemical_Potential_ev	-4.9045
PM7_Electronigativity_ev	4.9045
PM7_Back_Donation_Energy_ev	-1.459125
PM7_Electrophilicity_ev	2.060663090036837
OPENEYE_Name	1,4-oxathiane 4,4-dioxide
SMILES	C1CS(=O)(=O)CCO1
Canonical_SMILES	O=S1(=O)CCOCC1
InChI	1/C4H8O3S/c5-8(6)3-1-7-2-4-8/h1-4H2
InChI_3D	1S/C4H8O3S/c5-8(6)3-1-7-2-4-8/h1-4H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)/CRV:8.6/rA:16nCCCCOOOSHHHHHHHH/rB:;s1;s2;;;s1s2;s3s4d5d6;s1;s1;s2;s2;s3;s3;s4;s4;/rC:;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.2231,2.2774,0;1.5117,2.2774,0;.8674,-.4976,0;.8674,1.5126,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;
Duplicates	ChEBI194844
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194844.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194844.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194844.sdf