CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178972_s0 (95029)

Formula C₆H₁₂O₂S₂

MW 180.28

InChIKey DZOQRCWJNNRVPT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 5

Unbranched_Chain 3

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 2.16

logP 1.9492

PSA 76.9

MR 47.423

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.43484

PM7_Total_Energy_ev -1843.78752

PM7_Electronic_Energy_ev -9081.7327

PM7_Dipole_Debye 3.85062

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.021

PM7_LUMO_Energy_ev -1.013

PM7_COSMO_Area_square_ang 215.42

PM7_COSMO_Volue_cubic_ang 217.41

PM7_Electron_Affinity_ev 1.013

PM7_Ionization_Energy_ev 9.021

PM7_Energy_Gap_ev 8.008

PM7_Global_Hardness_ev 4.004

PM7_Global_Softness_ev 0.24975024975024976

PM7_Chemical_Potential_ev -5.017

PM7_Electronigativity_ev 5.017

PM7_Back_Donation_Energy_ev -1.001

PM7_Electrophilicity_ev 3.143142982017982

OPENEYE_Name ethyl (2~{S})-2-(methyldisulfanyl)propanoate

SMILES C(=O)(C(C)SSC)OCC

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

InChI 1/C6H12O2S2/c1-4-8-6(7)5(2)10-9-3/h5H,4H2,1-3H3

InChI_3D 1S/C6H12O2S2/c1-4-8-6(7)5(2)10-9-3/h5H,4H2,1-3H3/t5-/m0/s1

AuxInfo 1/0/N:2,3,4,5,6,1,7,8,9,10/rA:22cCCCCCCOOSSHHHHHHHHHHHH/rB:;;;s2;s1s3;d1;s1s5;s4;s6s9;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;/rC:;-2.5,.866,0;.366,-1.366,0;-1,-3.4641,0;-1.5,.866,0;-.5,-.866,0;1,0,0;-.5,.866,0;-.5,-2.5981,0;-1,-1.7321,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;.616,-.933,0;.799,-1.616,0;.116,-1.799,0;-.567,-3.7141,0;-1.433,-3.2141,0;-1.25,-3.8971,0;-1.5,1.366,0;-1.5,.366,0;-.933,-.616,0;

Duplicates ChEBI178972_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178972_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178972_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178972_s0.sdf

Formula	C₆H₁₂O₂S₂
MW	180.28
InChIKey	DZOQRCWJNNRVPT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	5
Unbranched_Chain	3
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	2.16
logP	1.9492
PSA	76.9
MR	47.423
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.43484
PM7_Total_Energy_ev	-1843.78752
PM7_Electronic_Energy_ev	-9081.7327
PM7_Dipole_Debye	3.85062
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.021
PM7_LUMO_Energy_ev	-1.013
PM7_COSMO_Area_square_ang	215.42
PM7_COSMO_Volue_cubic_ang	217.41
PM7_Electron_Affinity_ev	1.013
PM7_Ionization_Energy_ev	9.021
PM7_Energy_Gap_ev	8.008
PM7_Global_Hardness_ev	4.004
PM7_Global_Softness_ev	0.24975024975024976
PM7_Chemical_Potential_ev	-5.017
PM7_Electronigativity_ev	5.017
PM7_Back_Donation_Energy_ev	-1.001
PM7_Electrophilicity_ev	3.143142982017982
OPENEYE_Name	ethyl (2~{S})-2-(methyldisulfanyl)propanoate
SMILES	C(=O)(C(C)SSC)OCC
Canonical_SMILES	CCOC(=O)[C@@H](SSC)C
InChI	1/C6H12O2S2/c1-4-8-6(7)5(2)10-9-3/h5H,4H2,1-3H3
InChI_3D	1S/C6H12O2S2/c1-4-8-6(7)5(2)10-9-3/h5H,4H2,1-3H3/t5-/m0/s1
AuxInfo	1/0/N:2,3,4,5,6,1,7,8,9,10/rA:22cCCCCCCOOSSHHHHHHHHHHHH/rB:;;;s2;s1s3;d1;s1s5;s4;s6s9;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;/rC:;-2.5,.866,0;.366,-1.366,0;-1,-3.4641,0;-1.5,.866,0;-.5,-.866,0;1,0,0;-.5,.866,0;-.5,-2.5981,0;-1,-1.7321,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;.616,-.933,0;.799,-1.616,0;.116,-1.799,0;-.567,-3.7141,0;-1.433,-3.2141,0;-1.25,-3.8971,0;-1.5,1.366,0;-1.5,.366,0;-.933,-.616,0;
Duplicates	ChEBI178972_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178972_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178972_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178972_s0.sdf