CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192554 (106110)

Formula C₅H₁₀O₂S

MW 134.19

InChIKey ADIJNQVLNHDJIF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 0

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 0.37

logP 0.6485

PSA 62.6

MR 35.1018

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.67502

PM7_Total_Energy_ev -1516.87426

PM7_Electronic_Energy_ev -6347.77226

PM7_Dipole_Debye 0.5678

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.365

PM7_LUMO_Energy_ev -0.699

PM7_COSMO_Area_square_ang 173.72

PM7_COSMO_Volue_cubic_ang 165.66

PM7_Electron_Affinity_ev 0.699

PM7_Ionization_Energy_ev 9.365

PM7_Energy_Gap_ev 8.666

PM7_Global_Hardness_ev 4.333

PM7_Global_Softness_ev 0.23078698361412417

PM7_Chemical_Potential_ev -5.032

PM7_Electronigativity_ev 5.032

PM7_Back_Donation_Energy_ev -1.08325

PM7_Electrophilicity_ev 2.9218813754904223

OPENEYE_Name ~{S}-(3-hydroxypropyl) ethanethioate

SMILES C(=O)(C)SCCCO

Canonical_SMILES CC(=O)SCCCO

InChI 1/C5H10O2S/c1-5(7)8-4-2-3-6/h6H,2-4H2,1H3

InChI_3D 1S/C5H10O2S/c1-5(7)8-4-2-3-6/h6H,2-4H2,1H3

AuxInfo 1/0/N:2,3,4,5,1,7,6,8/rA:18nCCCCCOOSHHHHHHHHHH/rB:s1;;s3;s3;d1;s4;s1s5;s2;s2;s2;s3;s3;s4;s4;s5;s5;s7;/rC:;-.5,-.866,0;.5,2.5981,0;1,3.4641,0;0,1.7321,0;1,0,0;1.5,4.3301,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.933,2.3481,0;.067,2.8481,0;.567,3.7141,0;1.433,3.2141,0;.433,1.4821,0;-.433,1.9821,0;1.25,4.7631,0;

Duplicates ChEBI192554

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192554.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192554.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192554.sdf

Formula	C₅H₁₀O₂S
MW	134.19
InChIKey	ADIJNQVLNHDJIF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	0
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	0.37
logP	0.6485
PSA	62.6
MR	35.1018
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.67502
PM7_Total_Energy_ev	-1516.87426
PM7_Electronic_Energy_ev	-6347.77226
PM7_Dipole_Debye	0.5678
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.365
PM7_LUMO_Energy_ev	-0.699
PM7_COSMO_Area_square_ang	173.72
PM7_COSMO_Volue_cubic_ang	165.66
PM7_Electron_Affinity_ev	0.699
PM7_Ionization_Energy_ev	9.365
PM7_Energy_Gap_ev	8.666
PM7_Global_Hardness_ev	4.333
PM7_Global_Softness_ev	0.23078698361412417
PM7_Chemical_Potential_ev	-5.032
PM7_Electronigativity_ev	5.032
PM7_Back_Donation_Energy_ev	-1.08325
PM7_Electrophilicity_ev	2.9218813754904223
OPENEYE_Name	~{S}-(3-hydroxypropyl) ethanethioate
SMILES	C(=O)(C)SCCCO
Canonical_SMILES	CC(=O)SCCCO
InChI	1/C5H10O2S/c1-5(7)8-4-2-3-6/h6H,2-4H2,1H3
InChI_3D	1S/C5H10O2S/c1-5(7)8-4-2-3-6/h6H,2-4H2,1H3
AuxInfo	1/0/N:2,3,4,5,1,7,6,8/rA:18nCCCCCOOSHHHHHHHHHH/rB:s1;;s3;s3;d1;s4;s1s5;s2;s2;s2;s3;s3;s4;s4;s5;s5;s7;/rC:;-.5,-.866,0;.5,2.5981,0;1,3.4641,0;0,1.7321,0;1,0,0;1.5,4.3301,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.933,2.3481,0;.067,2.8481,0;.567,3.7141,0;1.433,3.2141,0;.433,1.4821,0;-.433,1.9821,0;1.25,4.7631,0;
Duplicates	ChEBI192554
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192554.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192554.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192554.sdf