CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179441 (95437)

Formula C₄H₈OS

MW 104.17

InChIKey AIILTVHCLAEMDA-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 2

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 1.23

logP 1.286

PSA 42.37

MR 29.133

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.25833

PM7_Total_Energy_ev -1071.74027

PM7_Electronic_Energy_ev -4124.10565

PM7_Dipole_Debye 1.1895

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.259

PM7_LUMO_Energy_ev -0.598

PM7_COSMO_Area_square_ang 142.31

PM7_COSMO_Volue_cubic_ang 132.74

PM7_Electron_Affinity_ev 0.598

PM7_Ionization_Energy_ev 9.259

PM7_Energy_Gap_ev 8.661

PM7_Global_Hardness_ev 4.3305

PM7_Global_Softness_ev 0.23092021706500404

PM7_Chemical_Potential_ev -4.9285

PM7_Electronigativity_ev 4.9285

PM7_Back_Donation_Energy_ev -1.082625

PM7_Electrophilicity_ev 2.8045389966516567

OPENEYE_Name ~{S}-methyl propanethioate

SMILES C(=O)(CC)SC

Canonical_SMILES CCC(=O)SC

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

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

AuxInfo 1/0/N:2,3,4,1,5,6/rA:14nCCCCOSHHHHHHHH/rB:;;s1s2;d1;s1s3;s2;s2;s2;s3;s3;s3;s4;s4;/rC:;-1,-1.7321,0;0,1.7321,0;-.5,-.866,0;1,0,0;-.5,.866,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.933,-.616,0;-.067,-1.116,0;

Duplicates ChEBI179441

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179441.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179441.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179441.sdf

Formula	C₄H₈OS
MW	104.17
InChIKey	AIILTVHCLAEMDA-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	2
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	1.23
logP	1.286
PSA	42.37
MR	29.133
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.25833
PM7_Total_Energy_ev	-1071.74027
PM7_Electronic_Energy_ev	-4124.10565
PM7_Dipole_Debye	1.1895
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.259
PM7_LUMO_Energy_ev	-0.598
PM7_COSMO_Area_square_ang	142.31
PM7_COSMO_Volue_cubic_ang	132.74
PM7_Electron_Affinity_ev	0.598
PM7_Ionization_Energy_ev	9.259
PM7_Energy_Gap_ev	8.661
PM7_Global_Hardness_ev	4.3305
PM7_Global_Softness_ev	0.23092021706500404
PM7_Chemical_Potential_ev	-4.9285
PM7_Electronigativity_ev	4.9285
PM7_Back_Donation_Energy_ev	-1.082625
PM7_Electrophilicity_ev	2.8045389966516567
OPENEYE_Name	~{S}-methyl propanethioate
SMILES	C(=O)(CC)SC
Canonical_SMILES	CCC(=O)SC
InChI	1/C4H8OS/c1-3-4(5)6-2/h3H2,1-2H3
InChI_3D	1S/C4H8OS/c1-3-4(5)6-2/h3H2,1-2H3
AuxInfo	1/0/N:2,3,4,1,5,6/rA:14nCCCCOSHHHHHHHH/rB:;;s1s2;d1;s1s3;s2;s2;s2;s3;s3;s3;s4;s4;/rC:;-1,-1.7321,0;0,1.7321,0;-.5,-.866,0;1,0,0;-.5,.866,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.933,-.616,0;-.067,-1.116,0;
Duplicates	ChEBI179441
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179441.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179441.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179441.sdf