CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195233_s0 (108399)

Formula C₈H₁₄O₄S

MW 206.26

InChIKey KLXFSKITMRWDPM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.14

logP 0.8011

PSA 91.4

MR 51.069

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.80735

PM7_Total_Energy_ev -2530.46878

PM7_Electronic_Energy_ev -13625.94782

PM7_Dipole_Debye 2.49293

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.18

PM7_LUMO_Energy_ev -0.664

PM7_COSMO_Area_square_ang 245.49

PM7_COSMO_Volue_cubic_ang 248.29

PM7_Electron_Affinity_ev 0.664

PM7_Ionization_Energy_ev 9.18

PM7_Energy_Gap_ev 8.516

PM7_Global_Hardness_ev 4.258

PM7_Global_Softness_ev 0.23485204321277595

PM7_Chemical_Potential_ev -4.922

PM7_Electronigativity_ev 4.922

PM7_Back_Donation_Energy_ev -1.0645

PM7_Electrophilicity_ev 2.84477266322217

OPENEYE_Name diethyl (2~{R})-2-sulfanylbutanedioate

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

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

InChI 1/C8H14O4S/c1-3-11-7(9)5-6(13)8(10)12-4-2/h6,13H,3-5H2,1-2H3

InChI_3D 1S/C8H14O4S/c1-3-11-7(9)5-6(13)8(10)12-4-2/h6,13H,3-5H2,1-2H3/t6-/m1/s1

AuxInfo 1/0/N:3,4,6,7,5,8,1,2,9,10,11,12,13/rA:27cCCCCCCCCOOOOSHHHHHHHHHHHHHH/rB:;;;s1;s3;s4;s2s5;d1;d2;s1s6;s2s7;s8;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s13;/rC:;-1.5,-2.5981,0;-2.5,.866,0;-3.5,-4.3301,0;-.5,-.866,0;-1.5,.866,0;-3,-3.4641,0;-1,-1.7321,0;1,0,0;-1,-3.4641,0;-.5,.866,0;-2.5,-2.5981,0;-1.866,-1.2321,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-3.933,-4.0801,0;-3.067,-4.5801,0;-3.75,-4.7631,0;-.067,-1.116,0;-.933,-.616,0;-1.5,1.366,0;-1.5,.366,0;-2.567,-3.7141,0;-3.433,-3.2141,0;-.567,-1.9821,0;-2.299,-1.4821,0;

Duplicates ChEBI195233_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195233_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195233_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195233_s0.sdf

Formula	C₈H₁₄O₄S
MW	206.26
InChIKey	KLXFSKITMRWDPM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.14
logP	0.8011
PSA	91.4
MR	51.069
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.80735
PM7_Total_Energy_ev	-2530.46878
PM7_Electronic_Energy_ev	-13625.94782
PM7_Dipole_Debye	2.49293
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.18
PM7_LUMO_Energy_ev	-0.664
PM7_COSMO_Area_square_ang	245.49
PM7_COSMO_Volue_cubic_ang	248.29
PM7_Electron_Affinity_ev	0.664
PM7_Ionization_Energy_ev	9.18
PM7_Energy_Gap_ev	8.516
PM7_Global_Hardness_ev	4.258
PM7_Global_Softness_ev	0.23485204321277595
PM7_Chemical_Potential_ev	-4.922
PM7_Electronigativity_ev	4.922
PM7_Back_Donation_Energy_ev	-1.0645
PM7_Electrophilicity_ev	2.84477266322217
OPENEYE_Name	diethyl (2~{R})-2-sulfanylbutanedioate
SMILES	C(=O)(CC(C(=O)OCC)S)OCC
Canonical_SMILES	CCOC(=O)C[C@H](C(=O)OCC)S
InChI	1/C8H14O4S/c1-3-11-7(9)5-6(13)8(10)12-4-2/h6,13H,3-5H2,1-2H3
InChI_3D	1S/C8H14O4S/c1-3-11-7(9)5-6(13)8(10)12-4-2/h6,13H,3-5H2,1-2H3/t6-/m1/s1
AuxInfo	1/0/N:3,4,6,7,5,8,1,2,9,10,11,12,13/rA:27cCCCCCCCCOOOOSHHHHHHHHHHHHHH/rB:;;;s1;s3;s4;s2s5;d1;d2;s1s6;s2s7;s8;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s13;/rC:;-1.5,-2.5981,0;-2.5,.866,0;-3.5,-4.3301,0;-.5,-.866,0;-1.5,.866,0;-3,-3.4641,0;-1,-1.7321,0;1,0,0;-1,-3.4641,0;-.5,.866,0;-2.5,-2.5981,0;-1.866,-1.2321,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-3.933,-4.0801,0;-3.067,-4.5801,0;-3.75,-4.7631,0;-.067,-1.116,0;-.933,-.616,0;-1.5,1.366,0;-1.5,.366,0;-2.567,-3.7141,0;-3.433,-3.2141,0;-.567,-1.9821,0;-2.299,-1.4821,0;
Duplicates	ChEBI195233_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195233_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195233_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195233_s0.sdf