CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193664 (106977)

Formula C₆H₁₂O₂S

MW 148.22

InChIKey HQDLZISNHUMXEA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.07

logP 1.3026

PSA 51.6

MR 39.832

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.75254

PM7_Total_Energy_ev -1666.8275

PM7_Electronic_Energy_ev -7818.31889

PM7_Dipole_Debye 0.26373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.583

PM7_LUMO_Energy_ev 0.095

PM7_COSMO_Area_square_ang 191.04

PM7_COSMO_Volue_cubic_ang 189.7

PM7_Electron_Affinity_ev -0.095

PM7_Ionization_Energy_ev 8.583

PM7_Energy_Gap_ev 8.678

PM7_Global_Hardness_ev 4.339

PM7_Global_Softness_ev 0.23046784973496198

PM7_Chemical_Potential_ev -4.244

PM7_Electronigativity_ev 4.244

PM7_Back_Donation_Energy_ev -1.08475

PM7_Electrophilicity_ev 2.075539986171929

OPENEYE_Name methyl 4-methylsulfanylbutanoate

SMILES C(=O)(CCCSC)OC

Canonical_SMILES CSCCCC(=O)OC

InChI 1/C6H12O2S/c1-8-6(7)4-3-5-9-2/h3-5H2,1-2H3

InChI_3D 1S/C6H12O2S/c1-8-6(7)4-3-5-9-2/h3-5H2,1-2H3

AuxInfo 1/0/N:2,3,5,4,6,1,7,8,9/rA:21nCCCCCCOOSHHHHHHHHHHHH/rB:;;s1;s4;s5;d1;s1s2;s3s6;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;0,1.7321,0;-2.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;-2,-3.4641,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;

Duplicates ChEBI193664

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193664.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193664.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193664.sdf

Formula	C₆H₁₂O₂S
MW	148.22
InChIKey	HQDLZISNHUMXEA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.07
logP	1.3026
PSA	51.6
MR	39.832
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.75254
PM7_Total_Energy_ev	-1666.8275
PM7_Electronic_Energy_ev	-7818.31889
PM7_Dipole_Debye	0.26373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.583
PM7_LUMO_Energy_ev	0.095
PM7_COSMO_Area_square_ang	191.04
PM7_COSMO_Volue_cubic_ang	189.7
PM7_Electron_Affinity_ev	-0.095
PM7_Ionization_Energy_ev	8.583
PM7_Energy_Gap_ev	8.678
PM7_Global_Hardness_ev	4.339
PM7_Global_Softness_ev	0.23046784973496198
PM7_Chemical_Potential_ev	-4.244
PM7_Electronigativity_ev	4.244
PM7_Back_Donation_Energy_ev	-1.08475
PM7_Electrophilicity_ev	2.075539986171929
OPENEYE_Name	methyl 4-methylsulfanylbutanoate
SMILES	C(=O)(CCCSC)OC
Canonical_SMILES	CSCCCC(=O)OC
InChI	1/C6H12O2S/c1-8-6(7)4-3-5-9-2/h3-5H2,1-2H3
InChI_3D	1S/C6H12O2S/c1-8-6(7)4-3-5-9-2/h3-5H2,1-2H3
AuxInfo	1/0/N:2,3,5,4,6,1,7,8,9/rA:21nCCCCCCOOSHHHHHHHHHHHH/rB:;;s1;s4;s5;d1;s1s2;s3s6;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;0,1.7321,0;-2.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;-2,-3.4641,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;
Duplicates	ChEBI193664
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193664.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193664.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193664.sdf