CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4614 (1839)

Formula C₂H₆S₃

MW 126.25

InChIKey YWHLKYXPLRWGSE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 2

Unbranched_Chain 5

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 2.39

logP 2.2756

PSA 75.9

MR 34.501

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.3901

PM7_Total_Energy_ev -857.37933

PM7_Electronic_Energy_ev -2968.98951

PM7_Dipole_Debye 1.18964

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.92

PM7_LUMO_Energy_ev -1.355

PM7_COSMO_Area_square_ang 148

PM7_COSMO_Volue_cubic_ang 143.8

PM7_Electron_Affinity_ev 1.355

PM7_Ionization_Energy_ev 8.92

PM7_Energy_Gap_ev 7.565

PM7_Global_Hardness_ev 3.7825

PM7_Global_Softness_ev 0.26437541308658297

PM7_Chemical_Potential_ev -5.1375

PM7_Electronigativity_ev 5.1375

PM7_Back_Donation_Energy_ev -0.945625

PM7_Electrophilicity_ev 3.488949933906147

OPENEYE_Name (methyltrisulfanyl)methane

SMILES CSSSC

Canonical_SMILES CSSSC

InChI 1/C2H6S3/c1-3-5-4-2/h1-2H3

InChI_3D 1S/C2H6S3/c1-3-5-4-2/h1-2H3

AuxInfo 1/0/N:1,2,3,4,5/E:(1,2)(3,4)/rA:11nCCSSSHHHHHH/rB:;s1;s2;s3s4;s1;s1;s1;s2;s2;s2;/rC:;-1.7321,3,0;0,1,0;-.866,2.5,0;-.866,1.5,0;.5,0,0;0,-.5,0;-.5,0,0;-1.9821,2.567,0;-1.4821,3.433,0;-2.1651,3.25,0;

Duplicates ChEBI4614

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4614.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4614.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4614.sdf

Formula	C₂H₆S₃
MW	126.25
InChIKey	YWHLKYXPLRWGSE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	2
Unbranched_Chain	5
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	2.39
logP	2.2756
PSA	75.9
MR	34.501
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.3901
PM7_Total_Energy_ev	-857.37933
PM7_Electronic_Energy_ev	-2968.98951
PM7_Dipole_Debye	1.18964
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.92
PM7_LUMO_Energy_ev	-1.355
PM7_COSMO_Area_square_ang	148
PM7_COSMO_Volue_cubic_ang	143.8
PM7_Electron_Affinity_ev	1.355
PM7_Ionization_Energy_ev	8.92
PM7_Energy_Gap_ev	7.565
PM7_Global_Hardness_ev	3.7825
PM7_Global_Softness_ev	0.26437541308658297
PM7_Chemical_Potential_ev	-5.1375
PM7_Electronigativity_ev	5.1375
PM7_Back_Donation_Energy_ev	-0.945625
PM7_Electrophilicity_ev	3.488949933906147
OPENEYE_Name	(methyltrisulfanyl)methane
SMILES	CSSSC
Canonical_SMILES	CSSSC
InChI	1/C2H6S3/c1-3-5-4-2/h1-2H3
InChI_3D	1S/C2H6S3/c1-3-5-4-2/h1-2H3
AuxInfo	1/0/N:1,2,3,4,5/E:(1,2)(3,4)/rA:11nCCSSSHHHHHH/rB:;s1;s2;s3s4;s1;s1;s1;s2;s2;s2;/rC:;-1.7321,3,0;0,1,0;-.866,2.5,0;-.866,1.5,0;.5,0,0;0,-.5,0;-.5,0,0;-1.9821,2.567,0;-1.4821,3.433,0;-2.1651,3.25,0;
Duplicates	ChEBI4614
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4614.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4614.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4614.sdf