CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179440 (95436)

Formula C₄H₈OS

MW 104.17

InChIKey APTGPWJUOYMUCE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.27

logP 1.286

PSA 42.37

MR 29.133

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.24384

PM7_Total_Energy_ev -1071.82879

PM7_Electronic_Energy_ev -4072.6823

PM7_Dipole_Debye 1.45285

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.264

PM7_LUMO_Energy_ev -0.58

PM7_COSMO_Area_square_ang 142.18

PM7_COSMO_Volue_cubic_ang 131.21

PM7_Electron_Affinity_ev 0.58

PM7_Ionization_Energy_ev 9.264

PM7_Energy_Gap_ev 8.684

PM7_Global_Hardness_ev 4.342

PM7_Global_Softness_ev 0.2303086135421465

PM7_Chemical_Potential_ev -4.922

PM7_Electronigativity_ev 4.922

PM7_Back_Donation_Energy_ev -1.0855

PM7_Electrophilicity_ev 2.789737908797789

OPENEYE_Name ~{S}-ethyl ethanethioate

SMILES C(=O)(C)SCC

Canonical_SMILES CCSC(=O)C

InChI 1/C4H8OS/c1-3-6-4(2)5/h3H2,1-2H3

InChI_3D 1S/C4H8OS/c1-3-6-4(2)5/h3H2,1-2H3

AuxInfo 1/0/N:3,2,4,1,5,6/rA:14nCCCCOSHHHHHHHH/rB:s1;;s3;d1;s1s4;s2;s2;s2;s3;s3;s3;s4;s4;/rC:;-.5,-.866,0;-2.5,.866,0;-1.5,.866,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-1.5,1.366,0;-1.5,.366,0;

Duplicates ChEBI179440

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179440.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179440.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179440.sdf

Formula	C₄H₈OS
MW	104.17
InChIKey	APTGPWJUOYMUCE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.27
logP	1.286
PSA	42.37
MR	29.133
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.24384
PM7_Total_Energy_ev	-1071.82879
PM7_Electronic_Energy_ev	-4072.6823
PM7_Dipole_Debye	1.45285
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.264
PM7_LUMO_Energy_ev	-0.58
PM7_COSMO_Area_square_ang	142.18
PM7_COSMO_Volue_cubic_ang	131.21
PM7_Electron_Affinity_ev	0.58
PM7_Ionization_Energy_ev	9.264
PM7_Energy_Gap_ev	8.684
PM7_Global_Hardness_ev	4.342
PM7_Global_Softness_ev	0.2303086135421465
PM7_Chemical_Potential_ev	-4.922
PM7_Electronigativity_ev	4.922
PM7_Back_Donation_Energy_ev	-1.0855
PM7_Electrophilicity_ev	2.789737908797789
OPENEYE_Name	~{S}-ethyl ethanethioate
SMILES	C(=O)(C)SCC
Canonical_SMILES	CCSC(=O)C
InChI	1/C4H8OS/c1-3-6-4(2)5/h3H2,1-2H3
InChI_3D	1S/C4H8OS/c1-3-6-4(2)5/h3H2,1-2H3
AuxInfo	1/0/N:3,2,4,1,5,6/rA:14nCCCCOSHHHHHHHH/rB:s1;;s3;d1;s1s4;s2;s2;s2;s3;s3;s3;s4;s4;/rC:;-.5,-.866,0;-2.5,.866,0;-1.5,.866,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-1.5,1.366,0;-1.5,.366,0;
Duplicates	ChEBI179440
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179440.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179440.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179440.sdf