CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193743 (107054)

Formula C₇H₁₄O₂S

MW 162.25

InChIKey QNLREUZIHJHXRK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 6

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 1.47

logP 1.6927

PSA 51.6

MR 44.639

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.1563

PM7_Total_Energy_ev -1816.89104

PM7_Electronic_Energy_ev -9100.73664

PM7_Dipole_Debye 0.48748

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.566

PM7_LUMO_Energy_ev 0.111

PM7_COSMO_Area_square_ang 211.41

PM7_COSMO_Volue_cubic_ang 210.79

PM7_Electron_Affinity_ev -0.111

PM7_Ionization_Energy_ev 8.566

PM7_Energy_Gap_ev 8.677

PM7_Global_Hardness_ev 4.3385

PM7_Global_Softness_ev 0.23049441051054512

PM7_Chemical_Potential_ev -4.2275

PM7_Electronigativity_ev 4.2275

PM7_Back_Donation_Energy_ev -1.084625

PM7_Electrophilicity_ev 2.0596699608159503

OPENEYE_Name ethyl 4-methylsulfanylbutanoate

SMILES C(=O)(CCCSC)OCC

Canonical_SMILES CSCCCC(=O)OCC

InChI 1/C7H14O2S/c1-3-9-7(8)5-4-6-10-2/h3-6H2,1-2H3

InChI_3D 1S/C7H14O2S/c1-3-9-7(8)5-4-6-10-2/h3-6H2,1-2H3

AuxInfo 1/0/N:2,3,6,5,4,7,1,8,9,10/rA:24nCCCCCCCOOSHHHHHHHHHHHHHH/rB:;;s1;s4;s2;s5;d1;s1s6;s3s7;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;-2.5,.866,0;-2.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-1.5,.866,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;-2,-3.4641,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-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;-1.5,1.366,0;-1.5,.366,0;-1.933,-2.3481,0;-1.067,-2.8481,0;

Duplicates ChEBI193743

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193743.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193743.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193743.sdf

Formula	C₇H₁₄O₂S
MW	162.25
InChIKey	QNLREUZIHJHXRK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	6
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	1.47
logP	1.6927
PSA	51.6
MR	44.639
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.1563
PM7_Total_Energy_ev	-1816.89104
PM7_Electronic_Energy_ev	-9100.73664
PM7_Dipole_Debye	0.48748
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.566
PM7_LUMO_Energy_ev	0.111
PM7_COSMO_Area_square_ang	211.41
PM7_COSMO_Volue_cubic_ang	210.79
PM7_Electron_Affinity_ev	-0.111
PM7_Ionization_Energy_ev	8.566
PM7_Energy_Gap_ev	8.677
PM7_Global_Hardness_ev	4.3385
PM7_Global_Softness_ev	0.23049441051054512
PM7_Chemical_Potential_ev	-4.2275
PM7_Electronigativity_ev	4.2275
PM7_Back_Donation_Energy_ev	-1.084625
PM7_Electrophilicity_ev	2.0596699608159503
OPENEYE_Name	ethyl 4-methylsulfanylbutanoate
SMILES	C(=O)(CCCSC)OCC
Canonical_SMILES	CSCCCC(=O)OCC
InChI	1/C7H14O2S/c1-3-9-7(8)5-4-6-10-2/h3-6H2,1-2H3
InChI_3D	1S/C7H14O2S/c1-3-9-7(8)5-4-6-10-2/h3-6H2,1-2H3
AuxInfo	1/0/N:2,3,6,5,4,7,1,8,9,10/rA:24nCCCCCCCOOSHHHHHHHHHHHHHH/rB:;;s1;s4;s2;s5;d1;s1s6;s3s7;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;-2.5,.866,0;-2.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-1.5,.866,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;-2,-3.4641,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-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;-1.5,1.366,0;-1.5,.366,0;-1.933,-2.3481,0;-1.067,-2.8481,0;
Duplicates	ChEBI193743
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193743.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193743.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193743.sdf