CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179438 (95434)

Formula C₄H₈OS

MW 104.17

InChIKey UKFADLGENFFWHR-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 0.61

logP 0.9384

PSA 42.37

MR 29.133

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.65187

PM7_Total_Energy_ev -1071.5839

PM7_Electronic_Energy_ev -4070.13706

PM7_Dipole_Debye 3.58452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.802

PM7_LUMO_Energy_ev -0.223

PM7_COSMO_Area_square_ang 144.17

PM7_COSMO_Volue_cubic_ang 135.34

PM7_Electron_Affinity_ev 0.223

PM7_Ionization_Energy_ev 8.802

PM7_Energy_Gap_ev 8.579

PM7_Global_Hardness_ev 4.2895

PM7_Global_Softness_ev 0.23312740412635505

PM7_Chemical_Potential_ev -4.5125

PM7_Electronigativity_ev 4.5125

PM7_Back_Donation_Energy_ev -1.072375

PM7_Electrophilicity_ev 2.3735465963399

OPENEYE_Name 1-methylsulfanylpropan-2-one

SMILES C(=O)(C)CSC

Canonical_SMILES CSCC(=O)C

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

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

AuxInfo 1/0/N:2,3,4,1,5,6/rA:14nCCCCOSHHHHHHHH/rB:s1;;s1;d1;s3s4;s2;s2;s2;s3;s3;s3;s4;s4;/rC:;-.5,-.866,0;-1.5,2.5981,0;-.5,.866,0;1,0,0;-1,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.067,1.116,0;-.933,.616,0;

Duplicates ChEBI179438

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179438.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179438.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179438.sdf

Formula	C₄H₈OS
MW	104.17
InChIKey	UKFADLGENFFWHR-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	0.61
logP	0.9384
PSA	42.37
MR	29.133
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.65187
PM7_Total_Energy_ev	-1071.5839
PM7_Electronic_Energy_ev	-4070.13706
PM7_Dipole_Debye	3.58452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.802
PM7_LUMO_Energy_ev	-0.223
PM7_COSMO_Area_square_ang	144.17
PM7_COSMO_Volue_cubic_ang	135.34
PM7_Electron_Affinity_ev	0.223
PM7_Ionization_Energy_ev	8.802
PM7_Energy_Gap_ev	8.579
PM7_Global_Hardness_ev	4.2895
PM7_Global_Softness_ev	0.23312740412635505
PM7_Chemical_Potential_ev	-4.5125
PM7_Electronigativity_ev	4.5125
PM7_Back_Donation_Energy_ev	-1.072375
PM7_Electrophilicity_ev	2.3735465963399
OPENEYE_Name	1-methylsulfanylpropan-2-one
SMILES	C(=O)(C)CSC
Canonical_SMILES	CSCC(=O)C
InChI	1/C4H8OS/c1-4(5)3-6-2/h3H2,1-2H3
InChI_3D	1S/C4H8OS/c1-4(5)3-6-2/h3H2,1-2H3
AuxInfo	1/0/N:2,3,4,1,5,6/rA:14nCCCCOSHHHHHHHH/rB:s1;;s1;d1;s3s4;s2;s2;s2;s3;s3;s3;s4;s4;/rC:;-.5,-.866,0;-1.5,2.5981,0;-.5,.866,0;1,0,0;-1,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.067,1.116,0;-.933,.616,0;
Duplicates	ChEBI179438
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179438.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179438.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179438.sdf