CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4488 (1782)

Formula C₆H₁₀S₂

MW 146.27

InChIKey PFRGXCVKLLPLIP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 5

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 2.7398

PSA 50.6

MR 45.19

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.95228

PM7_Total_Energy_ev -1224.68036

PM7_Electronic_Energy_ev -5604.89476

PM7_Dipole_Debye 2.09044

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.848

PM7_LUMO_Energy_ev -0.914

PM7_COSMO_Area_square_ang 186.86

PM7_COSMO_Volue_cubic_ang 193.71

PM7_Electron_Affinity_ev 0.914

PM7_Ionization_Energy_ev 8.848

PM7_Energy_Gap_ev 7.934

PM7_Global_Hardness_ev 3.967

PM7_Global_Softness_ev 0.25207965717166625

PM7_Chemical_Potential_ev -4.881

PM7_Electronigativity_ev 4.881

PM7_Back_Donation_Energy_ev -0.99175

PM7_Electrophilicity_ev 3.0027931686412908

OPENEYE_Name 3-(allyldisulfanyl)prop-1-ene

SMILES C=CCSSCC=C

Canonical_SMILES C=CCSSCC=C

InChI 1/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2

InChI_3D 1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)/rA:18nCCCCCCSSHHHHHHHHHH/rB:;d1;d2;s3;s4;s5;s6s7;s1;s1;s2;s2;s3;s4;s5;s5;s6;s6;/rC:;2,5.1962,0;1,0,0;2.5,4.3301,0;1.5,.866,0;2,3.4641,0;2,1.7321,0;1.5,2.5981,0;-.25,-.433,0;-.25,.433,0;2.25,5.6292,0;1.5,5.1962,0;1.25,-.433,0;3,4.3301,0;1.067,1.116,0;1.933,.616,0;1.567,3.7141,0;2.433,3.2141,0;

Duplicates ChEBI4488

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4488.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4488.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4488.sdf

Formula	C₆H₁₀S₂
MW	146.27
InChIKey	PFRGXCVKLLPLIP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	5
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	2.7398
PSA	50.6
MR	45.19
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.95228
PM7_Total_Energy_ev	-1224.68036
PM7_Electronic_Energy_ev	-5604.89476
PM7_Dipole_Debye	2.09044
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.848
PM7_LUMO_Energy_ev	-0.914
PM7_COSMO_Area_square_ang	186.86
PM7_COSMO_Volue_cubic_ang	193.71
PM7_Electron_Affinity_ev	0.914
PM7_Ionization_Energy_ev	8.848
PM7_Energy_Gap_ev	7.934
PM7_Global_Hardness_ev	3.967
PM7_Global_Softness_ev	0.25207965717166625
PM7_Chemical_Potential_ev	-4.881
PM7_Electronigativity_ev	4.881
PM7_Back_Donation_Energy_ev	-0.99175
PM7_Electrophilicity_ev	3.0027931686412908
OPENEYE_Name	3-(allyldisulfanyl)prop-1-ene
SMILES	C=CCSSCC=C
Canonical_SMILES	C=CCSSCC=C
InChI	1/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2
InChI_3D	1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)/rA:18nCCCCCCSSHHHHHHHHHH/rB:;d1;d2;s3;s4;s5;s6s7;s1;s1;s2;s2;s3;s4;s5;s5;s6;s6;/rC:;2,5.1962,0;1,0,0;2.5,4.3301,0;1.5,.866,0;2,3.4641,0;2,1.7321,0;1.5,2.5981,0;-.25,-.433,0;-.25,.433,0;2.25,5.6292,0;1.5,5.1962,0;1.25,-.433,0;3,4.3301,0;1.067,1.116,0;1.933,.616,0;1.567,3.7141,0;2.433,3.2141,0;
Duplicates	ChEBI4488
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4488.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4488.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4488.sdf