CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38563 (12384)

Formula C₇H₁₄OS

MW 146.25

InChIKey MHHUUPYWCAKNBW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 3

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 1.88

logP 1.9646

PSA 42.37

MR 43.294

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.86656

PM7_Total_Energy_ev -1521.40742

PM7_Electronic_Energy_ev -7908.07683

PM7_Dipole_Debye 3.85882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.617

PM7_LUMO_Energy_ev -0.026

PM7_COSMO_Area_square_ang 190.46

PM7_COSMO_Volue_cubic_ang 201.2

PM7_Electron_Affinity_ev 0.026

PM7_Ionization_Energy_ev 8.617

PM7_Energy_Gap_ev 8.591

PM7_Global_Hardness_ev 4.2955

PM7_Global_Softness_ev 0.23280176929344662

PM7_Chemical_Potential_ev -4.3215

PM7_Electronigativity_ev 4.3215

PM7_Back_Donation_Energy_ev -1.073875

PM7_Electrophilicity_ev 2.173828686998021

OPENEYE_Name 3,3-dimethyl-1-methylsulfanyl-butan-2-one

SMILES C(=O)(CSC)C(C)(C)C

Canonical_SMILES CSCC(=O)C(C)(C)C

InChI 1/C7H14OS/c1-7(2,3)6(8)5-9-4/h5H2,1-4H3

InChI_3D 1S/C7H14OS/c1-7(2,3)6(8)5-9-4/h5H2,1-4H3

AuxInfo 1/0/N:2,3,4,5,6,1,7,8,9/E:(1,2,3)/rA:23nCCCCCCCOSHHHHHHHHHHHHHH/rB:;;;;s1;s1s2s3s4;d1;s5s6;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;/rC:;.366,1.366,0;-1.366,.366,0;-1,1.7321,0;-1.5,-2.5981,0;-.5,-.866,0;-.5,.866,0;1,0,0;-1,-1.7321,0;.116,1.799,0;.799,1.616,0;.616,.933,0;-1.616,.799,0;-1.116,-.067,0;-1.799,.116,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;

Duplicates ChEBI38563

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38563.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38563.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38563.sdf

Formula	C₇H₁₄OS
MW	146.25
InChIKey	MHHUUPYWCAKNBW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	3
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	1.88
logP	1.9646
PSA	42.37
MR	43.294
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.86656
PM7_Total_Energy_ev	-1521.40742
PM7_Electronic_Energy_ev	-7908.07683
PM7_Dipole_Debye	3.85882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.617
PM7_LUMO_Energy_ev	-0.026
PM7_COSMO_Area_square_ang	190.46
PM7_COSMO_Volue_cubic_ang	201.2
PM7_Electron_Affinity_ev	0.026
PM7_Ionization_Energy_ev	8.617
PM7_Energy_Gap_ev	8.591
PM7_Global_Hardness_ev	4.2955
PM7_Global_Softness_ev	0.23280176929344662
PM7_Chemical_Potential_ev	-4.3215
PM7_Electronigativity_ev	4.3215
PM7_Back_Donation_Energy_ev	-1.073875
PM7_Electrophilicity_ev	2.173828686998021
OPENEYE_Name	3,3-dimethyl-1-methylsulfanyl-butan-2-one
SMILES	C(=O)(CSC)C(C)(C)C
Canonical_SMILES	CSCC(=O)C(C)(C)C
InChI	1/C7H14OS/c1-7(2,3)6(8)5-9-4/h5H2,1-4H3
InChI_3D	1S/C7H14OS/c1-7(2,3)6(8)5-9-4/h5H2,1-4H3
AuxInfo	1/0/N:2,3,4,5,6,1,7,8,9/E:(1,2,3)/rA:23nCCCCCCCOSHHHHHHHHHHHHHH/rB:;;;;s1;s1s2s3s4;d1;s5s6;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;/rC:;.366,1.366,0;-1.366,.366,0;-1,1.7321,0;-1.5,-2.5981,0;-.5,-.866,0;-.5,.866,0;1,0,0;-1,-1.7321,0;.116,1.799,0;.799,1.616,0;.616,.933,0;-1.616,.799,0;-1.116,-.067,0;-1.799,.116,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;
Duplicates	ChEBI38563
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38563.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38563.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38563.sdf