CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193632_s0 (106945)

Formula C₆H₁₀OS

MW 130.2

InChIKey KNYBAJCQHFBMOP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 1

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 1.03

logP 1.471

PSA 42.37

MR 36.633

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.85418

PM7_Total_Energy_ev -1344.50992

PM7_Electronic_Energy_ev -6272.37803

PM7_Dipole_Debye 1.60967

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.873

PM7_LUMO_Energy_ev -0.311

PM7_COSMO_Area_square_ang 161.66

PM7_COSMO_Volue_cubic_ang 161.74

PM7_Electron_Affinity_ev 0.311

PM7_Ionization_Energy_ev 8.873

PM7_Energy_Gap_ev 8.562

PM7_Global_Hardness_ev 4.281

PM7_Global_Softness_ev 0.233590282644242

PM7_Chemical_Potential_ev -4.592

PM7_Electronigativity_ev 4.592

PM7_Back_Donation_Energy_ev -1.07025

PM7_Electrophilicity_ev 2.462796542863817

OPENEYE_Name (2~{S})-2-ethyltetrahydrothiophen-3-one

SMILES C1(=O)CCSC1CC

Canonical_SMILES CC[C@@H]1SCCC1=O

InChI 1/C6H10OS/c1-2-6-5(7)3-4-8-6/h6H,2-4H2,1H3

InChI_3D 1S/C6H10OS/c1-2-6-5(7)3-4-8-6/h6H,2-4H2,1H3/t6-/m0/s1

AuxInfo 1/0/N:5,6,2,3,1,4,7,8/rA:18cCCCCCCOSHHHHHHHHHH/rB:s1;s2;s1;;s4s5;d1;s3s4;s2;s2;s3;s3;s4;s5;s5;s5;s6;s6;/rC:;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;-2.8194,-.1652,0;-1.9056,.241,0;-.5888,-.8082,0;.5008,1.5426,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;-2.6163,-.6221,0;-3.0225,.2917,0;-3.2763,-.3683,0;-1.7025,-.2159,0;-2.1087,.6979,0;

Duplicates ChEBI193632_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193632_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193632_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193632_s0.sdf

Formula	C₆H₁₀OS
MW	130.2
InChIKey	KNYBAJCQHFBMOP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	1
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	1.03
logP	1.471
PSA	42.37
MR	36.633
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.85418
PM7_Total_Energy_ev	-1344.50992
PM7_Electronic_Energy_ev	-6272.37803
PM7_Dipole_Debye	1.60967
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.873
PM7_LUMO_Energy_ev	-0.311
PM7_COSMO_Area_square_ang	161.66
PM7_COSMO_Volue_cubic_ang	161.74
PM7_Electron_Affinity_ev	0.311
PM7_Ionization_Energy_ev	8.873
PM7_Energy_Gap_ev	8.562
PM7_Global_Hardness_ev	4.281
PM7_Global_Softness_ev	0.233590282644242
PM7_Chemical_Potential_ev	-4.592
PM7_Electronigativity_ev	4.592
PM7_Back_Donation_Energy_ev	-1.07025
PM7_Electrophilicity_ev	2.462796542863817
OPENEYE_Name	(2~{S})-2-ethyltetrahydrothiophen-3-one
SMILES	C1(=O)CCSC1CC
Canonical_SMILES	CC[C@@H]1SCCC1=O
InChI	1/C6H10OS/c1-2-6-5(7)3-4-8-6/h6H,2-4H2,1H3
InChI_3D	1S/C6H10OS/c1-2-6-5(7)3-4-8-6/h6H,2-4H2,1H3/t6-/m0/s1
AuxInfo	1/0/N:5,6,2,3,1,4,7,8/rA:18cCCCCCCOSHHHHHHHHHH/rB:s1;s2;s1;;s4s5;d1;s3s4;s2;s2;s3;s3;s4;s5;s5;s5;s6;s6;/rC:;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;-2.8194,-.1652,0;-1.9056,.241,0;-.5888,-.8082,0;.5008,1.5426,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;-2.6163,-.6221,0;-3.0225,.2917,0;-3.2763,-.3683,0;-1.7025,-.2159,0;-2.1087,.6979,0;
Duplicates	ChEBI193632_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193632_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193632_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193632_s0.sdf