CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09353 (8972)

Formula S₈

MW 256.48

InChIKey JLQNHALFVCURHW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 8

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 8

Rotat_Bonds 0

Unbranched_Chain 0

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 1

XLogP3 0

XLogP 5.78

logP 5.1856

PSA 202.4

MR 60.728

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.82069

PM7_Total_Energy_ev -1415.35407

PM7_Electronic_Energy_ev -5486.35136

PM7_Dipole_Debye 0.00023

PM7_Point_Group D4d

PM7_HOMO_Energy_ev -9.275

PM7_LUMO_Energy_ev -2.501

PM7_COSMO_Area_square_ang 197.58

PM7_COSMO_Volue_cubic_ang 226.31

PM7_Electron_Affinity_ev 2.501

PM7_Ionization_Energy_ev 9.275

PM7_Energy_Gap_ev 6.774

PM7_Global_Hardness_ev 3.387

PM7_Global_Softness_ev 0.29524653085326247

PM7_Chemical_Potential_ev -5.888

PM7_Electronigativity_ev 5.888

PM7_Back_Donation_Energy_ev -0.84675

PM7_Electrophilicity_ev 5.117883672866844

OPENEYE_Name octathiocane

SMILES S1SSSSSSS1

Canonical_SMILES S1SSSSSSS1

InChI 1/S8/c1-2-4-6-8-7-5-3-1

InChI_3D 1S/S8/c1-2-4-6-8-7-5-3-1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(1,2,3,4,5,6,7,8)/rA:8nSSSSSSSS/rB:s1;s1;s2;s3;s4;s5;s6s7;/rC:;.7158,.7106,0;-.005,-1.005,0;1.7208,.7106,0;.7057,-1.7156,0;2.4316,0,0;1.7107,-1.7156,0;2.4213,-.9999,0;

Duplicates DB09353;DB09397_m1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09353.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09353.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09353.sdf

Formula	S₈
MW	256.48
InChIKey	JLQNHALFVCURHW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	8
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	8
Rotat_Bonds	0
Unbranched_Chain	0
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	1
XLogP3	0
XLogP	5.78
logP	5.1856
PSA	202.4
MR	60.728
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.82069
PM7_Total_Energy_ev	-1415.35407
PM7_Electronic_Energy_ev	-5486.35136
PM7_Dipole_Debye	0.00023
PM7_Point_Group	D4d
PM7_HOMO_Energy_ev	-9.275
PM7_LUMO_Energy_ev	-2.501
PM7_COSMO_Area_square_ang	197.58
PM7_COSMO_Volue_cubic_ang	226.31
PM7_Electron_Affinity_ev	2.501
PM7_Ionization_Energy_ev	9.275
PM7_Energy_Gap_ev	6.774
PM7_Global_Hardness_ev	3.387
PM7_Global_Softness_ev	0.29524653085326247
PM7_Chemical_Potential_ev	-5.888
PM7_Electronigativity_ev	5.888
PM7_Back_Donation_Energy_ev	-0.84675
PM7_Electrophilicity_ev	5.117883672866844
OPENEYE_Name	octathiocane
SMILES	S1SSSSSSS1
Canonical_SMILES	S1SSSSSSS1
InChI	1/S8/c1-2-4-6-8-7-5-3-1
InChI_3D	1S/S8/c1-2-4-6-8-7-5-3-1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(1,2,3,4,5,6,7,8)/rA:8nSSSSSSSS/rB:s1;s1;s2;s3;s4;s5;s6s7;/rC:;.7158,.7106,0;-.005,-1.005,0;1.7208,.7106,0;.7057,-1.7156,0;2.4316,0,0;1.7107,-1.7156,0;2.4213,-.9999,0;
Duplicates	DB09353;DB09397_m1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09353.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09353.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09353.sdf