CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193665 (106978)

Formula C₆H₁₂O₂S

MW 148.22

InChIKey PGAUNUCMBMQPFT-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 4

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 1.84

logP 1.6502

PSA 51.6

MR 39.832

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.52755

PM7_Total_Energy_ev -1666.81784

PM7_Electronic_Energy_ev -7818.55955

PM7_Dipole_Debye 2.59197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.788

PM7_LUMO_Energy_ev -0.199

PM7_COSMO_Area_square_ang 194.78

PM7_COSMO_Volue_cubic_ang 189.93

PM7_Electron_Affinity_ev 0.199

PM7_Ionization_Energy_ev 8.788

PM7_Energy_Gap_ev 8.589

PM7_Global_Hardness_ev 4.2945

PM7_Global_Softness_ev 0.23285597857724996

PM7_Chemical_Potential_ev -4.4935

PM7_Electronigativity_ev 4.4935

PM7_Back_Donation_Energy_ev -1.073625

PM7_Electrophilicity_ev 2.350860664803819

OPENEYE_Name methylsulfanylmethyl butanoate

SMILES C(=O)(CCC)OCSC

Canonical_SMILES CCCC(=O)OCSC

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

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

AuxInfo 1/0/N:2,3,5,4,6,1,7,8,9/rA:21nCCCCCCOOSHHHHHHHHHHHH/rB:;;s1;s2s4;;d1;s1s6;s3s6;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;-1.5,-2.5981,0;-3.5,.866,0;-.5,-.866,0;-1,-1.7321,0;-1.5,.866,0;1,0,0;-.5,.866,0;-2.5,.866,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-3.5,.366,0;-4,.866,0;-3.5,1.366,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.5,1.366,0;-1.5,.366,0;

Duplicates ChEBI193665

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193665.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193665.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193665.sdf

Formula	C₆H₁₂O₂S
MW	148.22
InChIKey	PGAUNUCMBMQPFT-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	4
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	1.84
logP	1.6502
PSA	51.6
MR	39.832
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.52755
PM7_Total_Energy_ev	-1666.81784
PM7_Electronic_Energy_ev	-7818.55955
PM7_Dipole_Debye	2.59197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.788
PM7_LUMO_Energy_ev	-0.199
PM7_COSMO_Area_square_ang	194.78
PM7_COSMO_Volue_cubic_ang	189.93
PM7_Electron_Affinity_ev	0.199
PM7_Ionization_Energy_ev	8.788
PM7_Energy_Gap_ev	8.589
PM7_Global_Hardness_ev	4.2945
PM7_Global_Softness_ev	0.23285597857724996
PM7_Chemical_Potential_ev	-4.4935
PM7_Electronigativity_ev	4.4935
PM7_Back_Donation_Energy_ev	-1.073625
PM7_Electrophilicity_ev	2.350860664803819
OPENEYE_Name	methylsulfanylmethyl butanoate
SMILES	C(=O)(CCC)OCSC
Canonical_SMILES	CCCC(=O)OCSC
InChI	1/C6H12O2S/c1-3-4-6(7)8-5-9-2/h3-5H2,1-2H3
InChI_3D	1S/C6H12O2S/c1-3-4-6(7)8-5-9-2/h3-5H2,1-2H3
AuxInfo	1/0/N:2,3,5,4,6,1,7,8,9/rA:21nCCCCCCOOSHHHHHHHHHHHH/rB:;;s1;s2s4;;d1;s1s6;s3s6;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;-1.5,-2.5981,0;-3.5,.866,0;-.5,-.866,0;-1,-1.7321,0;-1.5,.866,0;1,0,0;-.5,.866,0;-2.5,.866,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-3.5,.366,0;-4,.866,0;-3.5,1.366,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.5,1.366,0;-1.5,.366,0;
Duplicates	ChEBI193665
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193665.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193665.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193665.sdf