CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194619 (107793)

Formula C₄H₆O₂S

MW 118.15

InChIKey MBDNRNMVTZADMQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.39

logP 1.0518

PSA 42.52

MR 27.718

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.30217

PM7_Total_Energy_ev -1339.29308

PM7_Electronic_Energy_ev -5279.09491

PM7_Dipole_Debye 4.90686

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.67

PM7_LUMO_Energy_ev 0.19

PM7_COSMO_Area_square_ang 133.34

PM7_COSMO_Volue_cubic_ang 125.8

PM7_Electron_Affinity_ev -0.19

PM7_Ionization_Energy_ev 10.67

PM7_Energy_Gap_ev 10.86

PM7_Global_Hardness_ev 5.43

PM7_Global_Softness_ev 0.1841620626151013

PM7_Chemical_Potential_ev -5.24

PM7_Electronigativity_ev 5.24

PM7_Back_Donation_Energy_ev -1.3575

PM7_Electrophilicity_ev 2.5283241252302027

OPENEYE_Name 2,5-dihydrothiophene 1,1-dioxide

SMILES C1=CCS(=O)(=O)C1

Canonical_SMILES O=S1(=O)CC=CC1

InChI 1/C4H6O2S/c5-7(6)3-1-2-4-7/h1-2H,3-4H2

InChI_3D 1S/C4H6O2S/c5-7(6)3-1-2-4-7/h1-2H,3-4H2

AuxInfo 1/0/N:1,2,3,4,5,6,7/E:(1,2)(3,4)(5,6)/CRV:7.6/rA:13nCCCCOOSHHHHHH/rB:d1;s1;s2;;;s3s4d5d6;s1;s2;s3;s3;s4;s4;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.1699,2.2843,0;1.1693,2.2863,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;

Duplicates ChEBI194619

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194619.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194619.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194619.sdf

Formula	C₄H₆O₂S
MW	118.15
InChIKey	MBDNRNMVTZADMQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.39
logP	1.0518
PSA	42.52
MR	27.718
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.30217
PM7_Total_Energy_ev	-1339.29308
PM7_Electronic_Energy_ev	-5279.09491
PM7_Dipole_Debye	4.90686
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.67
PM7_LUMO_Energy_ev	0.19
PM7_COSMO_Area_square_ang	133.34
PM7_COSMO_Volue_cubic_ang	125.8
PM7_Electron_Affinity_ev	-0.19
PM7_Ionization_Energy_ev	10.67
PM7_Energy_Gap_ev	10.86
PM7_Global_Hardness_ev	5.43
PM7_Global_Softness_ev	0.1841620626151013
PM7_Chemical_Potential_ev	-5.24
PM7_Electronigativity_ev	5.24
PM7_Back_Donation_Energy_ev	-1.3575
PM7_Electrophilicity_ev	2.5283241252302027
OPENEYE_Name	2,5-dihydrothiophene 1,1-dioxide
SMILES	C1=CCS(=O)(=O)C1
Canonical_SMILES	O=S1(=O)CC=CC1
InChI	1/C4H6O2S/c5-7(6)3-1-2-4-7/h1-2H,3-4H2
InChI_3D	1S/C4H6O2S/c5-7(6)3-1-2-4-7/h1-2H,3-4H2
AuxInfo	1/0/N:1,2,3,4,5,6,7/E:(1,2)(3,4)(5,6)/CRV:7.6/rA:13nCCCCOOSHHHHHH/rB:d1;s1;s2;;;s3s4d5d6;s1;s2;s3;s3;s4;s4;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.1699,2.2843,0;1.1693,2.2863,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;
Duplicates	ChEBI194619
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194619.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194619.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194619.sdf