CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18091 (6820)

Formula C₄H₆O₂S₂

MW 150.21

InChIKey AYGMEFRECNWRJC-JSWHHWTPNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.03

logP 1.0822

PSA 87.9

MR 36.1818

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.98834

PM7_Total_Energy_ev -1516.94884

PM7_Electronic_Energy_ev -6412.90351

PM7_Dipole_Debye 3.60581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.333

PM7_LUMO_Energy_ev -1.118

PM7_COSMO_Area_square_ang 155.16

PM7_COSMO_Volue_cubic_ang 158.45

PM7_Electron_Affinity_ev 1.118

PM7_Ionization_Energy_ev 8.333

PM7_Energy_Gap_ev 7.215

PM7_Global_Hardness_ev 3.6075

PM7_Global_Softness_ev 0.2772002772002772

PM7_Chemical_Potential_ev -4.7255

PM7_Electronigativity_ev 4.7255

PM7_Back_Donation_Energy_ev -0.901875

PM7_Electrophilicity_ev 3.0949896396396395

OPENEYE_Name dithiolane-4-carboxylic acid

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)/f/h5H

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:2,3,4,1,6,5,7,8/E:(1,2)(7,8)/rA:14nCCCCOOSSHHHHHH/rB:;;s1s2s3;d1;s1;s2;s3s7;s2;s2;s3;s3;s4;s6;/rC:.1814,-1.7406,0;1.0015,0,0;-.3065,.9518,0;;-.6281,-2.3277,0;1.0946,-2.1481,0;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;1.1464,-2.6454,0;

Duplicates ChEBI18091

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18091.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18091.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18091.sdf

Formula	C₄H₆O₂S₂
MW	150.21
InChIKey	AYGMEFRECNWRJC-JSWHHWTPNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.03
logP	1.0822
PSA	87.9
MR	36.1818
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.98834
PM7_Total_Energy_ev	-1516.94884
PM7_Electronic_Energy_ev	-6412.90351
PM7_Dipole_Debye	3.60581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.333
PM7_LUMO_Energy_ev	-1.118
PM7_COSMO_Area_square_ang	155.16
PM7_COSMO_Volue_cubic_ang	158.45
PM7_Electron_Affinity_ev	1.118
PM7_Ionization_Energy_ev	8.333
PM7_Energy_Gap_ev	7.215
PM7_Global_Hardness_ev	3.6075
PM7_Global_Softness_ev	0.2772002772002772
PM7_Chemical_Potential_ev	-4.7255
PM7_Electronigativity_ev	4.7255
PM7_Back_Donation_Energy_ev	-0.901875
PM7_Electrophilicity_ev	3.0949896396396395
OPENEYE_Name	dithiolane-4-carboxylic acid
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)/f/h5H
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:2,3,4,1,6,5,7,8/E:(1,2)(7,8)/rA:14nCCCCOOSSHHHHHH/rB:;;s1s2s3;d1;s1;s2;s3s7;s2;s2;s3;s3;s4;s6;/rC:.1814,-1.7406,0;1.0015,0,0;-.3065,.9518,0;;-.6281,-2.3277,0;1.0946,-2.1481,0;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;1.1464,-2.6454,0;
Duplicates	ChEBI18091
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18091.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18091.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18091.sdf