CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193662_s0 (106975)

Formula C₆H₁₂O₂S

MW 148.22

InChIKey HJJHJUWCICDDEL-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 4

Unbranched_Chain 2

Chiral_Centers 1

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 1.11

logP 1.301

PSA 51.6

MR 39.832

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.04048

PM7_Total_Energy_ev -1666.87304

PM7_Electronic_Energy_ev -7967.41777

PM7_Dipole_Debye 1.43001

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.525

PM7_LUMO_Energy_ev 0.114

PM7_COSMO_Area_square_ang 187.14

PM7_COSMO_Volue_cubic_ang 188.97

PM7_Electron_Affinity_ev -0.114

PM7_Ionization_Energy_ev 8.525

PM7_Energy_Gap_ev 8.639

PM7_Global_Hardness_ev 4.3195

PM7_Global_Softness_ev 0.23150827642088204

PM7_Chemical_Potential_ev -4.2055

PM7_Electronigativity_ev 4.2055

PM7_Back_Donation_Energy_ev -1.079875

PM7_Electrophilicity_ev 2.047254340780183

OPENEYE_Name methyl (3~{R})-3-methylsulfanylbutanoate

SMILES C(=O)(CC(C)SC)OC

Canonical_SMILES CS[C@@H](CC(=O)OC)C

InChI 1/C6H12O2S/c1-5(9-3)4-6(7)8-2/h5H,4H2,1-3H3

InChI_3D 1S/C6H12O2S/c1-5(9-3)4-6(7)8-2/h5H,4H2,1-3H3/t5-/m1/s1

AuxInfo 1/0/N:2,3,4,5,6,1,7,8,9/rA:21cCCCCCCOOSHHHHHHHHHHHH/rB:;;;s1;s2s5;d1;s1s3;s4s6;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;/rC:;-1.5,-2.5981,0;0,1.7321,0;-2.7321,-.7321,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-1.866,-1.2321,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-2.9821,-1.1651,0;-2.4821,-.299,0;-3.1651,-.4821,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;

Duplicates ChEBI193662_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193662_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193662_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193662_s0.sdf

Formula	C₆H₁₂O₂S
MW	148.22
InChIKey	HJJHJUWCICDDEL-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	4
Unbranched_Chain	2
Chiral_Centers	1
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	1.11
logP	1.301
PSA	51.6
MR	39.832
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.04048
PM7_Total_Energy_ev	-1666.87304
PM7_Electronic_Energy_ev	-7967.41777
PM7_Dipole_Debye	1.43001
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.525
PM7_LUMO_Energy_ev	0.114
PM7_COSMO_Area_square_ang	187.14
PM7_COSMO_Volue_cubic_ang	188.97
PM7_Electron_Affinity_ev	-0.114
PM7_Ionization_Energy_ev	8.525
PM7_Energy_Gap_ev	8.639
PM7_Global_Hardness_ev	4.3195
PM7_Global_Softness_ev	0.23150827642088204
PM7_Chemical_Potential_ev	-4.2055
PM7_Electronigativity_ev	4.2055
PM7_Back_Donation_Energy_ev	-1.079875
PM7_Electrophilicity_ev	2.047254340780183
OPENEYE_Name	methyl (3~{R})-3-methylsulfanylbutanoate
SMILES	C(=O)(CC(C)SC)OC
Canonical_SMILES	CS[C@@H](CC(=O)OC)C
InChI	1/C6H12O2S/c1-5(9-3)4-6(7)8-2/h5H,4H2,1-3H3
InChI_3D	1S/C6H12O2S/c1-5(9-3)4-6(7)8-2/h5H,4H2,1-3H3/t5-/m1/s1
AuxInfo	1/0/N:2,3,4,5,6,1,7,8,9/rA:21cCCCCCCOOSHHHHHHHHHHHH/rB:;;;s1;s2s5;d1;s1s3;s4s6;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;/rC:;-1.5,-2.5981,0;0,1.7321,0;-2.7321,-.7321,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-1.866,-1.2321,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-2.9821,-1.1651,0;-2.4821,-.299,0;-3.1651,-.4821,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;
Duplicates	ChEBI193662_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193662_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193662_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193662_s0.sdf