CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30316_s0 (8871)

Formula C₈H₁₅O₂S₂

MW 207.33

InChIKey IZFHEQBZOYJLPK-XVQCWVNONA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.56

logP 2.2497

PSA 114.9

MR 58.1998

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.97164

PM7_Total_Energy_ev -2131.67901

PM7_Electronic_Energy_ev -11761.46749

PM7_Dipole_Debye 19.07684

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.283

PM7_LUMO_Energy_ev 1.479

PM7_COSMO_Area_square_ang 243.33

PM7_COSMO_Volue_cubic_ang 262.42

PM7_Electron_Affinity_ev -1.479

PM7_Ionization_Energy_ev 4.283

PM7_Energy_Gap_ev 5.762

PM7_Global_Hardness_ev 2.881

PM7_Global_Softness_ev 0.3471017007983339

PM7_Chemical_Potential_ev -1.402

PM7_Electronigativity_ev 1.402

PM7_Back_Donation_Energy_ev -0.72025

PM7_Electrophilicity_ev 0.34113224574800416

OPENEYE_Name (6~{S})-6,8-bis(sulfanyl)octanoate

SMILES C(=O)(CCCCC(CCS)S)[O-]

Canonical_SMILES SCC[C@H](CCCCC(=O)O)S

InChI 1/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)/p-1/fC8H15O2S2/q-1

InChI_3D 1S/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)/t7-/m0/s1

AuxInfo 1/1/N:4,3,5,2,6,7,8,1,9,10,11,12/E:(9,10)/F:m/E:m/rA:27cCCCCCCCCO-OSSHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s6;s5s6;s1;d1;s7;s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s11;s12;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-3,-5.1962,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-.5,.866,0;1,0,0;-4,-6.9282,0;-1.634,-4.8301,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.933,-4.0801,0;-3.75,-7.3612,0;-1.201,-4.5801,0;

Duplicates ChEBI30316_s0;ChEBI83093

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30316_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30316_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30316_s0.sdf

Formula	C₈H₁₅O₂S₂
MW	207.33
InChIKey	IZFHEQBZOYJLPK-XVQCWVNONA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.56
logP	2.2497
PSA	114.9
MR	58.1998
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.97164
PM7_Total_Energy_ev	-2131.67901
PM7_Electronic_Energy_ev	-11761.46749
PM7_Dipole_Debye	19.07684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.283
PM7_LUMO_Energy_ev	1.479
PM7_COSMO_Area_square_ang	243.33
PM7_COSMO_Volue_cubic_ang	262.42
PM7_Electron_Affinity_ev	-1.479
PM7_Ionization_Energy_ev	4.283
PM7_Energy_Gap_ev	5.762
PM7_Global_Hardness_ev	2.881
PM7_Global_Softness_ev	0.3471017007983339
PM7_Chemical_Potential_ev	-1.402
PM7_Electronigativity_ev	1.402
PM7_Back_Donation_Energy_ev	-0.72025
PM7_Electrophilicity_ev	0.34113224574800416
OPENEYE_Name	(6~{S})-6,8-bis(sulfanyl)octanoate
SMILES	C(=O)(CCCCC(CCS)S)[O-]
Canonical_SMILES	SCC[C@H](CCCCC(=O)O)S
InChI	1/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)/p-1/fC8H15O2S2/q-1
InChI_3D	1S/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)/t7-/m0/s1
AuxInfo	1/1/N:4,3,5,2,6,7,8,1,9,10,11,12/E:(9,10)/F:m/E:m/rA:27cCCCCCCCCO-OSSHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s6;s5s6;s1;d1;s7;s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s11;s12;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-3,-5.1962,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-.5,.866,0;1,0,0;-4,-6.9282,0;-1.634,-4.8301,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.933,-4.0801,0;-3.75,-7.3612,0;-1.201,-4.5801,0;
Duplicates	ChEBI30316_s0;ChEBI83093
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30316_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30316_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30316_s0.sdf