CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193661_s0 (106974)

Formula C₆H₁₂O₂S

MW 148.22

InChIKey FPBCNQQYLDBWMH-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 3

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.56

logP 1.2579

PSA 65.1

MR 40.17

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.023

PM7_Total_Energy_ev -1667.09561

PM7_Electronic_Energy_ev -7953.38348

PM7_Dipole_Debye 1.82557

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.931

PM7_LUMO_Energy_ev -0.366

PM7_COSMO_Area_square_ang 190.85

PM7_COSMO_Volue_cubic_ang 188.93

PM7_Electron_Affinity_ev 0.366

PM7_Ionization_Energy_ev 8.931

PM7_Energy_Gap_ev 8.565

PM7_Global_Hardness_ev 4.2825

PM7_Global_Softness_ev 0.23350846468184472

PM7_Chemical_Potential_ev -4.6485

PM7_Electronigativity_ev 4.6485

PM7_Back_Donation_Energy_ev -1.070625

PM7_Electrophilicity_ev 2.5228899299474605

OPENEYE_Name ethyl (3~{R})-3-sulfanylbutanoate

SMILES C(=O)(CC(C)S)OCC

Canonical_SMILES CCOC(=O)C[C@H](S)C

InChI 1/C6H12O2S/c1-3-8-6(7)4-5(2)9/h5,9H,3-4H2,1-2H3

InChI_3D 1S/C6H12O2S/c1-3-8-6(7)4-5(2)9/h5,9H,3-4H2,1-2H3/t5-/m1/s1

AuxInfo 1/0/N:2,3,5,4,6,1,7,8,9/rA:21cCCCCCCOOSHHHHHHHHHHHH/rB:;;s1;s2;s3s4;d1;s1s5;s6;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s9;/rC:;-2.5,.866,0;-1.5,-2.5981,0;-.5,-.866,0;-1.5,.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-1.866,-1.2321,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;-1.5,1.366,0;-1.5,.366,0;-.567,-1.9821,0;-2.299,-1.4821,0;

Duplicates ChEBI193661_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193661_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193661_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193661_s0.sdf

Formula	C₆H₁₂O₂S
MW	148.22
InChIKey	FPBCNQQYLDBWMH-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	3
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.56
logP	1.2579
PSA	65.1
MR	40.17
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.023
PM7_Total_Energy_ev	-1667.09561
PM7_Electronic_Energy_ev	-7953.38348
PM7_Dipole_Debye	1.82557
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.931
PM7_LUMO_Energy_ev	-0.366
PM7_COSMO_Area_square_ang	190.85
PM7_COSMO_Volue_cubic_ang	188.93
PM7_Electron_Affinity_ev	0.366
PM7_Ionization_Energy_ev	8.931
PM7_Energy_Gap_ev	8.565
PM7_Global_Hardness_ev	4.2825
PM7_Global_Softness_ev	0.23350846468184472
PM7_Chemical_Potential_ev	-4.6485
PM7_Electronigativity_ev	4.6485
PM7_Back_Donation_Energy_ev	-1.070625
PM7_Electrophilicity_ev	2.5228899299474605
OPENEYE_Name	ethyl (3~{R})-3-sulfanylbutanoate
SMILES	C(=O)(CC(C)S)OCC
Canonical_SMILES	CCOC(=O)C[C@H](S)C
InChI	1/C6H12O2S/c1-3-8-6(7)4-5(2)9/h5,9H,3-4H2,1-2H3
InChI_3D	1S/C6H12O2S/c1-3-8-6(7)4-5(2)9/h5,9H,3-4H2,1-2H3/t5-/m1/s1
AuxInfo	1/0/N:2,3,5,4,6,1,7,8,9/rA:21cCCCCCCOOSHHHHHHHHHHHH/rB:;;s1;s2;s3s4;d1;s1s5;s6;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s9;/rC:;-2.5,.866,0;-1.5,-2.5981,0;-.5,-.866,0;-1.5,.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-1.866,-1.2321,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;-1.5,1.366,0;-1.5,.366,0;-.567,-1.9821,0;-2.299,-1.4821,0;
Duplicates	ChEBI193661_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193661_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193661_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193661_s0.sdf