CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI13862 (4863)

Formula C₄H₅O₂S₂

MW 149.2

InChIKey AYGMEFRECNWRJC-MQRCVOEDNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 14

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

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 0.74

logP 1.0822

PSA 87.9

MR 36.1818

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.54476

PM7_Total_Energy_ev -1505.12415

PM7_Electronic_Energy_ev -6165.63202

PM7_Dipole_Debye 9.14528

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.786

PM7_LUMO_Energy_ev 2.416

PM7_COSMO_Area_square_ang 153.8

PM7_COSMO_Volue_cubic_ang 156.57

PM7_Electron_Affinity_ev -2.416

PM7_Ionization_Energy_ev 4.786

PM7_Energy_Gap_ev 7.202

PM7_Global_Hardness_ev 3.601

PM7_Global_Softness_ev 0.27770063871146905

PM7_Chemical_Potential_ev -1.185

PM7_Electronigativity_ev 1.185

PM7_Back_Donation_Energy_ev -0.90025

PM7_Electrophilicity_ev 0.19497708969730632

OPENEYE_Name dithiolane-4-carboxylate

SMILES C(=O)(C1CSSC1)[O-]

Canonical_SMILES OC(=O)C1CSSC1

InChI 1/C4H6O2S2/c5-4(6)3-1-7-8-2-3/h3H,1-2H2,(H,5,6)/p-1/fC4H5O2S2/q-1

InChI_3D 1S/C4H6O2S2/c5-4(6)3-1-7-8-2-3/h3H,1-2H2,(H,5,6)

AuxInfo 1/1/N:2,3,4,1,5,6,7,8/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:13nCCCCO-OSSHHHHH/rB:;;s1s2s3;s1;d1;s2;s3s7;s2;s2;s3;s3;s4;/rC:.1814,-1.7406,0;1.0015,0,0;-.3065,.9518,0;;1.0946,-2.1481,0;-.6281,-2.3277,0;1.3133,.9518,0;.5008,1.5426,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;-.4893,-.1031,0;

Duplicates ChEBI13862

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/ChEBI13862.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/ChEBI13862.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/ChEBI13862.sdf

Formula	C₄H₅O₂S₂
MW	149.2
InChIKey	AYGMEFRECNWRJC-MQRCVOEDNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	14
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
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	0.74
logP	1.0822
PSA	87.9
MR	36.1818
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.54476
PM7_Total_Energy_ev	-1505.12415
PM7_Electronic_Energy_ev	-6165.63202
PM7_Dipole_Debye	9.14528
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.786
PM7_LUMO_Energy_ev	2.416
PM7_COSMO_Area_square_ang	153.8
PM7_COSMO_Volue_cubic_ang	156.57
PM7_Electron_Affinity_ev	-2.416
PM7_Ionization_Energy_ev	4.786
PM7_Energy_Gap_ev	7.202
PM7_Global_Hardness_ev	3.601
PM7_Global_Softness_ev	0.27770063871146905
PM7_Chemical_Potential_ev	-1.185
PM7_Electronigativity_ev	1.185
PM7_Back_Donation_Energy_ev	-0.90025
PM7_Electrophilicity_ev	0.19497708969730632
OPENEYE_Name	dithiolane-4-carboxylate
SMILES	C(=O)(C1CSSC1)[O-]
Canonical_SMILES	OC(=O)C1CSSC1
InChI	1/C4H6O2S2/c5-4(6)3-1-7-8-2-3/h3H,1-2H2,(H,5,6)/p-1/fC4H5O2S2/q-1
InChI_3D	1S/C4H6O2S2/c5-4(6)3-1-7-8-2-3/h3H,1-2H2,(H,5,6)
AuxInfo	1/1/N:2,3,4,1,5,6,7,8/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:13nCCCCO-OSSHHHHH/rB:;;s1s2s3;s1;d1;s2;s3s7;s2;s2;s3;s3;s4;/rC:.1814,-1.7406,0;1.0015,0,0;-.3065,.9518,0;;1.0946,-2.1481,0;-.6281,-2.3277,0;1.3133,.9518,0;.5008,1.5426,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;-.4893,-.1031,0;
Duplicates	ChEBI13862
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/ChEBI13862.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/ChEBI13862.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/ChEBI13862.sdf