CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179663_s0 (95625)

Formula C₆H₁₂OS₂

MW 164.28

InChIKey HGCYYFWMWRCDLT-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 2

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.27

logP 2.845

PSA 61.58

MR 46.3505

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.4797

PM7_Total_Energy_ev -1546.87479

PM7_Electronic_Energy_ev -7274.38211

PM7_Dipole_Debye 2.77561

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.583

PM7_LUMO_Energy_ev -0.759

PM7_COSMO_Area_square_ang 205.44

PM7_COSMO_Volue_cubic_ang 201.01

PM7_Electron_Affinity_ev 0.759

PM7_Ionization_Energy_ev 8.583

PM7_Energy_Gap_ev 7.824

PM7_Global_Hardness_ev 3.912

PM7_Global_Softness_ev 0.2556237218813906

PM7_Chemical_Potential_ev -4.671

PM7_Electronigativity_ev 4.671

PM7_Back_Donation_Energy_ev -0.978

PM7_Electrophilicity_ev 2.7886299846625766

OPENEYE_Name 1-[(~{R})-allylsulfanylsulfinyl]propane

SMILES C=CCSS(=O)CCC

Canonical_SMILES CCC[S@](=O)SCC=C

InChI 1/C6H12OS2/c1-3-5-8-9(7)6-4-2/h3H,1,4-6H2,2H3

InChI_3D 1S/C6H12OS2/c1-3-5-8-9(7)6-4-2/h3H,1,4-6H2,2H3/t9-/m1/s1

AuxInfo 1/0/N:1,3,2,5,4,6,7,8,9/rA:21cCCCCCCOSSHHHHHHHHHHHH/rB:d1;;s2;s3;s5;;s4;s6d7s8;s1;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;1,0,0;-1.5,2.5981,0;1.5,.866,0;-.5,2.5981,0;.5,2.5981,0;2,3.4641,0;2,1.7321,0;1.5,2.5981,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;-1.5,2.0981,0;-1.5,3.0981,0;-2,2.5981,0;1.067,1.116,0;1.933,.616,0;-.5,3.0981,0;-.5,2.0981,0;.5,3.0981,0;.5,2.0981,0;

Duplicates ChEBI179663_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179663_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179663_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179663_s0.sdf

Formula	C₆H₁₂OS₂
MW	164.28
InChIKey	HGCYYFWMWRCDLT-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	2
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.27
logP	2.845
PSA	61.58
MR	46.3505
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.4797
PM7_Total_Energy_ev	-1546.87479
PM7_Electronic_Energy_ev	-7274.38211
PM7_Dipole_Debye	2.77561
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.583
PM7_LUMO_Energy_ev	-0.759
PM7_COSMO_Area_square_ang	205.44
PM7_COSMO_Volue_cubic_ang	201.01
PM7_Electron_Affinity_ev	0.759
PM7_Ionization_Energy_ev	8.583
PM7_Energy_Gap_ev	7.824
PM7_Global_Hardness_ev	3.912
PM7_Global_Softness_ev	0.2556237218813906
PM7_Chemical_Potential_ev	-4.671
PM7_Electronigativity_ev	4.671
PM7_Back_Donation_Energy_ev	-0.978
PM7_Electrophilicity_ev	2.7886299846625766
OPENEYE_Name	1-[(~{R})-allylsulfanylsulfinyl]propane
SMILES	C=CCSS(=O)CCC
Canonical_SMILES	CCC[S@](=O)SCC=C
InChI	1/C6H12OS2/c1-3-5-8-9(7)6-4-2/h3H,1,4-6H2,2H3
InChI_3D	1S/C6H12OS2/c1-3-5-8-9(7)6-4-2/h3H,1,4-6H2,2H3/t9-/m1/s1
AuxInfo	1/0/N:1,3,2,5,4,6,7,8,9/rA:21cCCCCCCOSSHHHHHHHHHHHH/rB:d1;;s2;s3;s5;;s4;s6d7s8;s1;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;1,0,0;-1.5,2.5981,0;1.5,.866,0;-.5,2.5981,0;.5,2.5981,0;2,3.4641,0;2,1.7321,0;1.5,2.5981,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;-1.5,2.0981,0;-1.5,3.0981,0;-2,2.5981,0;1.067,1.116,0;1.933,.616,0;-.5,3.0981,0;-.5,2.0981,0;.5,3.0981,0;.5,2.0981,0;
Duplicates	ChEBI179663_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179663_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179663_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179663_s0.sdf