CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192719_s0 (106273)

Formula C₅H₉O₂S

MW 133.18

InChIKey PICCHNWCTUUCAQ-YILYGNFENA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 18

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.99

logP 0.6038

PSA 76.1

MR 35.4398

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.92862

PM7_Total_Energy_ev -1505.47233

PM7_Electronic_Energy_ev -6523.07739

PM7_Dipole_Debye 8.96435

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.716

PM7_LUMO_Energy_ev 4.946

PM7_COSMO_Area_square_ang 167.74

PM7_COSMO_Volue_cubic_ang 167.36

PM7_Electron_Affinity_ev -4.946

PM7_Ionization_Energy_ev 3.716

PM7_Energy_Gap_ev 8.662

PM7_Global_Hardness_ev 4.331

PM7_Global_Softness_ev 0.23089355806972986

PM7_Chemical_Potential_ev 0.615

PM7_Electronigativity_ev -0.615

PM7_Back_Donation_Energy_ev -1.08275

PM7_Electrophilicity_ev 0.043664858000461784

OPENEYE_Name (2~{S})-2-hydroxypentanethioate

SMILES C(=O)(C(CCC)O)[S-]

Canonical_SMILES CCC[C@@H](C(=O)S)O

InChI 1/C5H10O2S/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/p-1/fC5H9O2S/q-1

InChI_3D 1S/C5H10O2S/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/t4-/m0/s1

AuxInfo 1/1/N:2,3,4,5,1,7,6,8/F:m/rA:17cCCCCCOOS-HHHHHHHHH/rB:;s2;s3;s1s4;d1;s5;s1;s2;s2;s2;s3;s3;s4;s4;s5;s7;/rC:;-2,-3.4641,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,-.866,0;1,0,0;.366,-1.366,0;-.5,.866,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,-.616,0;.799,-1.116,0;

Duplicates ChEBI192719_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192719_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192719_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192719_s0.sdf

Formula	C₅H₉O₂S
MW	133.18
InChIKey	PICCHNWCTUUCAQ-YILYGNFENA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	18
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.99
logP	0.6038
PSA	76.1
MR	35.4398
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.92862
PM7_Total_Energy_ev	-1505.47233
PM7_Electronic_Energy_ev	-6523.07739
PM7_Dipole_Debye	8.96435
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.716
PM7_LUMO_Energy_ev	4.946
PM7_COSMO_Area_square_ang	167.74
PM7_COSMO_Volue_cubic_ang	167.36
PM7_Electron_Affinity_ev	-4.946
PM7_Ionization_Energy_ev	3.716
PM7_Energy_Gap_ev	8.662
PM7_Global_Hardness_ev	4.331
PM7_Global_Softness_ev	0.23089355806972986
PM7_Chemical_Potential_ev	0.615
PM7_Electronigativity_ev	-0.615
PM7_Back_Donation_Energy_ev	-1.08275
PM7_Electrophilicity_ev	0.043664858000461784
OPENEYE_Name	(2~{S})-2-hydroxypentanethioate
SMILES	C(=O)(C(CCC)O)[S-]
Canonical_SMILES	CCC[C@@H](C(=O)S)O
InChI	1/C5H10O2S/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/p-1/fC5H9O2S/q-1
InChI_3D	1S/C5H10O2S/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/t4-/m0/s1
AuxInfo	1/1/N:2,3,4,5,1,7,6,8/F:m/rA:17cCCCCCOOS-HHHHHHHHH/rB:;s2;s3;s1s4;d1;s5;s1;s2;s2;s2;s3;s3;s4;s4;s5;s7;/rC:;-2,-3.4641,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,-.866,0;1,0,0;.366,-1.366,0;-.5,.866,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,-.616,0;.799,-1.116,0;
Duplicates	ChEBI192719_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192719_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192719_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192719_s0.sdf