CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179439 (95435)

Formula C₄H₈OS

MW 104.17

InChIKey LBFXPJUFQGXMJY-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 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.74

logP 0.8953

PSA 55.87

MR 29.471

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.13806

PM7_Total_Energy_ev -1071.7327

PM7_Electronic_Energy_ev -4115.7623

PM7_Dipole_Debye 1.57242

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.989

PM7_LUMO_Energy_ev -0.441

PM7_COSMO_Area_square_ang 145.03

PM7_COSMO_Volue_cubic_ang 135.63

PM7_Electron_Affinity_ev 0.441

PM7_Ionization_Energy_ev 8.989

PM7_Energy_Gap_ev 8.548

PM7_Global_Hardness_ev 4.274

PM7_Global_Softness_ev 0.2339728591483388

PM7_Chemical_Potential_ev -4.715

PM7_Electronigativity_ev 4.715

PM7_Back_Donation_Energy_ev -1.0685

PM7_Electrophilicity_ev 2.600751637810014

OPENEYE_Name 4-sulfanylbutan-2-one

SMILES C(=O)(C)CCS

Canonical_SMILES CC(=O)CCS

InChI 1/C4H8OS/c1-4(5)2-3-6/h6H,2-3H2,1H3

InChI_3D 1S/C4H8OS/c1-4(5)2-3-6/h6H,2-3H2,1H3

AuxInfo 1/0/N:2,3,4,1,5,6/rA:14nCCCCOSHHHHHHHH/rB:s1;s1;s3;d1;s4;s2;s2;s2;s3;s3;s4;s4;s6;/rC:;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;1,0,0;-1.5,2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.933,.616,0;-.067,1.116,0;-1.433,1.4821,0;-.567,1.9821,0;-2,2.5981,0;

Duplicates ChEBI179439

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179439.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179439.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179439.sdf

Formula	C₄H₈OS
MW	104.17
InChIKey	LBFXPJUFQGXMJY-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	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.74
logP	0.8953
PSA	55.87
MR	29.471
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.13806
PM7_Total_Energy_ev	-1071.7327
PM7_Electronic_Energy_ev	-4115.7623
PM7_Dipole_Debye	1.57242
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.989
PM7_LUMO_Energy_ev	-0.441
PM7_COSMO_Area_square_ang	145.03
PM7_COSMO_Volue_cubic_ang	135.63
PM7_Electron_Affinity_ev	0.441
PM7_Ionization_Energy_ev	8.989
PM7_Energy_Gap_ev	8.548
PM7_Global_Hardness_ev	4.274
PM7_Global_Softness_ev	0.2339728591483388
PM7_Chemical_Potential_ev	-4.715
PM7_Electronigativity_ev	4.715
PM7_Back_Donation_Energy_ev	-1.0685
PM7_Electrophilicity_ev	2.600751637810014
OPENEYE_Name	4-sulfanylbutan-2-one
SMILES	C(=O)(C)CCS
Canonical_SMILES	CC(=O)CCS
InChI	1/C4H8OS/c1-4(5)2-3-6/h6H,2-3H2,1H3
InChI_3D	1S/C4H8OS/c1-4(5)2-3-6/h6H,2-3H2,1H3
AuxInfo	1/0/N:2,3,4,1,5,6/rA:14nCCCCOSHHHHHHHH/rB:s1;s1;s3;d1;s4;s2;s2;s2;s3;s3;s4;s4;s6;/rC:;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;1,0,0;-1.5,2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.933,.616,0;-.067,1.116,0;-1.433,1.4821,0;-.567,1.9821,0;-2,2.5981,0;
Duplicates	ChEBI179439
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179439.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179439.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179439.sdf