CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183507_s0 (98324)

Formula C₆H₁₀OS₂

MW 162.26

InChIKey GYJUUWJKEUIYPF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 0

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 0.57

logP 3.3162

PSA 61.58

MR 45.8765

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.12452

PM7_Total_Energy_ev -1519.50879

PM7_Electronic_Energy_ev -6783.15953

PM7_Dipole_Debye 3.95864

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.381

PM7_LUMO_Energy_ev -0.705

PM7_COSMO_Area_square_ang 201.13

PM7_COSMO_Volue_cubic_ang 196.9

PM7_Electron_Affinity_ev 0.705

PM7_Ionization_Energy_ev 8.381

PM7_Energy_Gap_ev 7.676

PM7_Global_Hardness_ev 3.838

PM7_Global_Softness_ev 0.26055237102657636

PM7_Chemical_Potential_ev -4.543

PM7_Electronigativity_ev 4.543

PM7_Back_Donation_Energy_ev -0.9595

PM7_Electrophilicity_ev 2.688750521104742

OPENEYE_Name (~{E})-1-[(~{R})-[(~{E})-prop-1-enyl]sulfinyl]sulfanylprop-1-ene

SMILES C(=CSS(=O)C=CC)C

Canonical_SMILES C/C=C/S[S@@](=O)/C=C/C

InChI 1/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-6H,1-2H3

InChI_3D 1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-6H,1-2H3/b5-3+,6-4+/t9-/m1/s1

AuxInfo 1/0/N:5,6,1,2,3,4,7,8,9/rA:19cCCCCCCOSSHHHHHHHHHH/rB:;w1;w2;s1;s2;;s3;s4d7s8;s1;s2;s3;s4;s5;s5;s5;s6;s6;s6;/rC:;-3.5,-2.5981,0;-.5,-.866,0;-3,-1.7321,0;-.5,.866,0;-4.5,-2.5981,0;-1.5,-2.5981,0;-1.5,-.866,0;-2,-1.7321,0;.5,0,0;-3.25,-3.0311,0;-.25,-1.299,0;-3.25,-1.299,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-4.5,-2.0981,0;-4.5,-3.0981,0;-5,-2.5981,0;

Duplicates ChEBI183507_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183507_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183507_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183507_s0.sdf

Formula	C₆H₁₀OS₂
MW	162.26
InChIKey	GYJUUWJKEUIYPF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	0
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	0.57
logP	3.3162
PSA	61.58
MR	45.8765
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.12452
PM7_Total_Energy_ev	-1519.50879
PM7_Electronic_Energy_ev	-6783.15953
PM7_Dipole_Debye	3.95864
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.381
PM7_LUMO_Energy_ev	-0.705
PM7_COSMO_Area_square_ang	201.13
PM7_COSMO_Volue_cubic_ang	196.9
PM7_Electron_Affinity_ev	0.705
PM7_Ionization_Energy_ev	8.381
PM7_Energy_Gap_ev	7.676
PM7_Global_Hardness_ev	3.838
PM7_Global_Softness_ev	0.26055237102657636
PM7_Chemical_Potential_ev	-4.543
PM7_Electronigativity_ev	4.543
PM7_Back_Donation_Energy_ev	-0.9595
PM7_Electrophilicity_ev	2.688750521104742
OPENEYE_Name	(~{E})-1-[(~{R})-[(~{E})-prop-1-enyl]sulfinyl]sulfanylprop-1-ene
SMILES	C(=CSS(=O)C=CC)C
Canonical_SMILES	C/C=C/S[S@@](=O)/C=C/C
InChI	1/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-6H,1-2H3
InChI_3D	1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-6H,1-2H3/b5-3+,6-4+/t9-/m1/s1
AuxInfo	1/0/N:5,6,1,2,3,4,7,8,9/rA:19cCCCCCCOSSHHHHHHHHHH/rB:;w1;w2;s1;s2;;s3;s4d7s8;s1;s2;s3;s4;s5;s5;s5;s6;s6;s6;/rC:;-3.5,-2.5981,0;-.5,-.866,0;-3,-1.7321,0;-.5,.866,0;-4.5,-2.5981,0;-1.5,-2.5981,0;-1.5,-.866,0;-2,-1.7321,0;.5,0,0;-3.25,-3.0311,0;-.25,-1.299,0;-3.25,-1.299,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-4.5,-2.0981,0;-4.5,-3.0981,0;-5,-2.5981,0;
Duplicates	ChEBI183507_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183507_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183507_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183507_s0.sdf