CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193840 (107165)

Formula C₅H₁₂O₂S₅

MW 264.45

InChIKey BHWJQDRVDKQMFE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 7

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.69

logP 3.4619

PSA 143.72

MR 65.477

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.43703

PM7_Total_Energy_ev -2250.27934

PM7_Electronic_Energy_ev -11259.39401

PM7_Dipole_Debye 9.27792

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.759

PM7_LUMO_Energy_ev -1.084

PM7_COSMO_Area_square_ang 272.13

PM7_COSMO_Volue_cubic_ang 285.57

PM7_Electron_Affinity_ev 1.084

PM7_Ionization_Energy_ev 8.759

PM7_Energy_Gap_ev 7.675

PM7_Global_Hardness_ev 3.8375

PM7_Global_Softness_ev 0.26058631921824105

PM7_Chemical_Potential_ev -4.9215

PM7_Electronigativity_ev 4.9215

PM7_Back_Donation_Energy_ev -0.959375

PM7_Electrophilicity_ev 3.1558517589576547

OPENEYE_Name (methyldisulfanyl)methylsulfanyl-(methylsulfonylmethylsulfanyl)methane

SMILES CSSCSCSCS(=O)(=O)C

Canonical_SMILES CSSCSCSCS(=O)(=O)C

InChI 1/C5H12O2S5/c1-8-11-4-9-3-10-5-12(2,6)7/h3-5H2,1-2H3

InChI_3D 1S/C5H12O2S5/c1-8-11-4-9-3-10-5-12(2,6)7/h3-5H2,1-2H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(6,7)/CRV:12.6/rA:24nCCCCCOOSSSSSHHHHHHHHHHHH/rB:;;;;;;s1;s3s4;s3s5;s4s8;s2s5d6d7;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;-.866,8.5,0;-.866,4.5,0;-.866,2.5,0;-.866,6.5,0;-1.866,7.5,0;.134,7.5,0;0,1,0;-.866,3.5,0;-.866,5.5,0;-.866,1.5,0;-.866,7.5,0;.5,0,0;0,-.5,0;-.5,0,0;-.366,8.5,0;-1.366,8.5,0;-.866,9,0;-1.366,4.5,0;-.366,4.5,0;-.366,2.5,0;-1.366,2.5,0;-.366,6.5,0;-1.366,6.5,0;

Duplicates ChEBI193840

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193840.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193840.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193840.sdf

Formula	C₅H₁₂O₂S₅
MW	264.45
InChIKey	BHWJQDRVDKQMFE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	7
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.69
logP	3.4619
PSA	143.72
MR	65.477
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.43703
PM7_Total_Energy_ev	-2250.27934
PM7_Electronic_Energy_ev	-11259.39401
PM7_Dipole_Debye	9.27792
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.759
PM7_LUMO_Energy_ev	-1.084
PM7_COSMO_Area_square_ang	272.13
PM7_COSMO_Volue_cubic_ang	285.57
PM7_Electron_Affinity_ev	1.084
PM7_Ionization_Energy_ev	8.759
PM7_Energy_Gap_ev	7.675
PM7_Global_Hardness_ev	3.8375
PM7_Global_Softness_ev	0.26058631921824105
PM7_Chemical_Potential_ev	-4.9215
PM7_Electronigativity_ev	4.9215
PM7_Back_Donation_Energy_ev	-0.959375
PM7_Electrophilicity_ev	3.1558517589576547
OPENEYE_Name	(methyldisulfanyl)methylsulfanyl-(methylsulfonylmethylsulfanyl)methane
SMILES	CSSCSCSCS(=O)(=O)C
Canonical_SMILES	CSSCSCSCS(=O)(=O)C
InChI	1/C5H12O2S5/c1-8-11-4-9-3-10-5-12(2,6)7/h3-5H2,1-2H3
InChI_3D	1S/C5H12O2S5/c1-8-11-4-9-3-10-5-12(2,6)7/h3-5H2,1-2H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(6,7)/CRV:12.6/rA:24nCCCCCOOSSSSSHHHHHHHHHHHH/rB:;;;;;;s1;s3s4;s3s5;s4s8;s2s5d6d7;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;-.866,8.5,0;-.866,4.5,0;-.866,2.5,0;-.866,6.5,0;-1.866,7.5,0;.134,7.5,0;0,1,0;-.866,3.5,0;-.866,5.5,0;-.866,1.5,0;-.866,7.5,0;.5,0,0;0,-.5,0;-.5,0,0;-.366,8.5,0;-1.366,8.5,0;-.866,9,0;-1.366,4.5,0;-.366,4.5,0;-.366,2.5,0;-1.366,2.5,0;-.366,6.5,0;-1.366,6.5,0;
Duplicates	ChEBI193840
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193840.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193840.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193840.sdf