CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI45758 (13558)

Formula C₆H₁₄S₂

MW 150.3

InChIKey ALVPFGSHPUPROW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 21

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 3.44

logP 3.1878

PSA 50.6

MR 46.138

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.80647

PM7_Total_Energy_ev -1280.37726

PM7_Electronic_Energy_ev -6329.92422

PM7_Dipole_Debye 2.4774

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.814

PM7_LUMO_Energy_ev -0.812

PM7_COSMO_Area_square_ang 199.35

PM7_COSMO_Volue_cubic_ang 199.97

PM7_Electron_Affinity_ev 0.812

PM7_Ionization_Energy_ev 8.814

PM7_Energy_Gap_ev 8.002

PM7_Global_Hardness_ev 4.001

PM7_Global_Softness_ev 0.24993751562109473

PM7_Chemical_Potential_ev -4.813

PM7_Electronigativity_ev 4.813

PM7_Back_Donation_Energy_ev -1.00025

PM7_Electrophilicity_ev 2.8948974006498376

OPENEYE_Name 1-(propyldisulfanyl)propane

SMILES CCCSSCCC

Canonical_SMILES CCCSSCCC

InChI 1/C6H14S2/c1-3-5-7-8-6-4-2/h3-6H2,1-2H3

InChI_3D 1S/C6H14S2/c1-3-5-7-8-6-4-2/h3-6H2,1-2H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)/rA:22nCCCCCCSSHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6s7;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;4.5,2.866,0;0,1,0;3.5,2.866,0;0,2,0;2.5,2.866,0;1,2,0;1.5,2.866,0;.5,0,0;0,-.5,0;-.5,0,0;4.5,3.366,0;4.5,2.366,0;5,2.866,0;-.5,1,0;.5,1,0;3.5,2.366,0;3.5,3.366,0;-.5,2,0;0,2.5,0;2.5,2.366,0;2.5,3.366,0;

Duplicates ChEBI45758

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45758.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45758.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45758.sdf

Formula	C₆H₁₄S₂
MW	150.3
InChIKey	ALVPFGSHPUPROW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	21
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	3.44
logP	3.1878
PSA	50.6
MR	46.138
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.80647
PM7_Total_Energy_ev	-1280.37726
PM7_Electronic_Energy_ev	-6329.92422
PM7_Dipole_Debye	2.4774
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.814
PM7_LUMO_Energy_ev	-0.812
PM7_COSMO_Area_square_ang	199.35
PM7_COSMO_Volue_cubic_ang	199.97
PM7_Electron_Affinity_ev	0.812
PM7_Ionization_Energy_ev	8.814
PM7_Energy_Gap_ev	8.002
PM7_Global_Hardness_ev	4.001
PM7_Global_Softness_ev	0.24993751562109473
PM7_Chemical_Potential_ev	-4.813
PM7_Electronigativity_ev	4.813
PM7_Back_Donation_Energy_ev	-1.00025
PM7_Electrophilicity_ev	2.8948974006498376
OPENEYE_Name	1-(propyldisulfanyl)propane
SMILES	CCCSSCCC
Canonical_SMILES	CCCSSCCC
InChI	1/C6H14S2/c1-3-5-7-8-6-4-2/h3-6H2,1-2H3
InChI_3D	1S/C6H14S2/c1-3-5-7-8-6-4-2/h3-6H2,1-2H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)/rA:22nCCCCCCSSHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6s7;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;4.5,2.866,0;0,1,0;3.5,2.866,0;0,2,0;2.5,2.866,0;1,2,0;1.5,2.866,0;.5,0,0;0,-.5,0;-.5,0,0;4.5,3.366,0;4.5,2.366,0;5,2.866,0;-.5,1,0;.5,1,0;3.5,2.366,0;3.5,3.366,0;-.5,2,0;0,2.5,0;2.5,2.366,0;2.5,3.366,0;
Duplicates	ChEBI45758
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45758.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45758.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45758.sdf