CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17919 (6713)

Formula C₄H₈O₂S₂

MW 152.23

InChIKey KRHAHEQEKNJCSD-JSWHHWTPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.44

logP 0.5468

PSA 114.9

MR 38.9718

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.12903

PM7_Total_Energy_ev -1543.93716

PM7_Electronic_Energy_ev -6660.2333

PM7_Dipole_Debye 1.68881

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.038

PM7_LUMO_Energy_ev -0.568

PM7_COSMO_Area_square_ang 169.95

PM7_COSMO_Volue_cubic_ang 174.93

PM7_Electron_Affinity_ev 0.568

PM7_Ionization_Energy_ev 9.038

PM7_Energy_Gap_ev 8.47

PM7_Global_Hardness_ev 4.235

PM7_Global_Softness_ev 0.2361275088547816

PM7_Chemical_Potential_ev -4.803

PM7_Electronigativity_ev 4.803

PM7_Back_Donation_Energy_ev -1.05875

PM7_Electrophilicity_ev 2.7235902007083825

OPENEYE_Name 3-sulfanyl-2-(sulfanylmethyl)propanoic acid

SMILES C(=O)(C(CS)CS)O

Canonical_SMILES SCC(C(=O)O)CS

InChI 1/C4H8O2S2/c5-4(6)3(1-7)2-8/h3,7-8H,1-2H2,(H,5,6)/f/h5H

InChI_3D 1S/C4H8O2S2/c5-4(6)3(1-7)2-8/h3,7-8H,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:16nCCCCOOSSHHHHHHHH/rB:;;s1s2s3;d1;s1;s2;s3;s2;s2;s3;s3;s4;s6;s7;s8;/rC:;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;1,0,0;-.5,.866,0;1.2321,-1.866,0;-2.2321,.134,0;.616,-.933,0;.116,-1.799,0;-1.616,-.799,0;-1.116,.067,0;-.75,-1.299,0;-.25,1.299,0;1.6651,-1.616,0;-2.6651,-.116,0;

Duplicates ChEBI17919

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17919.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17919.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17919.sdf

Formula	C₄H₈O₂S₂
MW	152.23
InChIKey	KRHAHEQEKNJCSD-JSWHHWTPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.44
logP	0.5468
PSA	114.9
MR	38.9718
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.12903
PM7_Total_Energy_ev	-1543.93716
PM7_Electronic_Energy_ev	-6660.2333
PM7_Dipole_Debye	1.68881
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.038
PM7_LUMO_Energy_ev	-0.568
PM7_COSMO_Area_square_ang	169.95
PM7_COSMO_Volue_cubic_ang	174.93
PM7_Electron_Affinity_ev	0.568
PM7_Ionization_Energy_ev	9.038
PM7_Energy_Gap_ev	8.47
PM7_Global_Hardness_ev	4.235
PM7_Global_Softness_ev	0.2361275088547816
PM7_Chemical_Potential_ev	-4.803
PM7_Electronigativity_ev	4.803
PM7_Back_Donation_Energy_ev	-1.05875
PM7_Electrophilicity_ev	2.7235902007083825
OPENEYE_Name	3-sulfanyl-2-(sulfanylmethyl)propanoic acid
SMILES	C(=O)(C(CS)CS)O
Canonical_SMILES	SCC(C(=O)O)CS
InChI	1/C4H8O2S2/c5-4(6)3(1-7)2-8/h3,7-8H,1-2H2,(H,5,6)/f/h5H
InChI_3D	1S/C4H8O2S2/c5-4(6)3(1-7)2-8/h3,7-8H,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:16nCCCCOOSSHHHHHHHH/rB:;;s1s2s3;d1;s1;s2;s3;s2;s2;s3;s3;s4;s6;s7;s8;/rC:;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;1,0,0;-.5,.866,0;1.2321,-1.866,0;-2.2321,.134,0;.616,-.933,0;.116,-1.799,0;-1.616,-.799,0;-1.116,.067,0;-.75,-1.299,0;-.25,1.299,0;1.6651,-1.616,0;-2.6651,-.116,0;
Duplicates	ChEBI17919
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17919.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17919.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17919.sdf