CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04749 (5080)

Formula C₆H₉O₂S₂

MW 177.26

InChIKey LHLHVBHXBHTTIV-JGTQSBFJNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 7

Unbranched_Chain 5

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 0.6

logP 1.1551

PSA 98.24

MR 46.876

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.30766

PM7_Total_Energy_ev -1804.08256

PM7_Electronic_Energy_ev -8076.00254

PM7_Dipole_Debye 20.77238

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -2.995

PM7_LUMO_Energy_ev 1.872

PM7_COSMO_Area_square_ang 209.81

PM7_COSMO_Volue_cubic_ang 209.58

PM7_Electron_Affinity_ev -1.872

PM7_Ionization_Energy_ev 2.995

PM7_Energy_Gap_ev 4.867

PM7_Global_Hardness_ev 2.4335

PM7_Global_Softness_ev 0.41093075816724883

PM7_Chemical_Potential_ev -0.5615

PM7_Electronigativity_ev 0.5615

PM7_Back_Donation_Energy_ev -0.608375

PM7_Electrophilicity_ev 0.06477958701458804

OPENEYE_Name 3-oxo-3-(3-oxopropylsulfanyl)propane-1-thiolate

SMILES C(=O)CCSC(=O)CC[S-]

Canonical_SMILES SCCC(=O)SCCC=O

InChI 1/C6H10O2S2/c7-3-1-5-10-6(8)2-4-9/h3,9H,1-2,4-5H2/p-1/fC6H9O2S2/h9h/q-1

InChI_3D 1S/C6H10O2S2/c7-3-1-5-10-6(8)2-4-9/h3,9H,1-2,4-5H2

AuxInfo 1/1/N:3,4,1,5,6,2,7,8,9,10/F:m/rA:19nCCCCCCOOS-SHHHHHHHHH/rB:;s1;s2;s4;s3;d1;d2;s5;s2s6;s1;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;-2.5,-2.5981,0;-.5,-.866,0;-3,-3.4641,0;-3.5,-4.3301,0;-1,-1.7321,0;1,0,0;-3,-1.7321,0;-4,-5.1962,0;-1.5,-2.5981,0;-.25,.433,0;-.933,-.616,0;-.067,-1.116,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-3.067,-4.5801,0;-3.933,-4.0801,0;-1.433,-1.4821,0;-.567,-1.9821,0;

Duplicates DB04749

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04749.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04749.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04749.sdf

Formula	C₆H₉O₂S₂
MW	177.26
InChIKey	LHLHVBHXBHTTIV-JGTQSBFJNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	7
Unbranched_Chain	5
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	0.6
logP	1.1551
PSA	98.24
MR	46.876
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.30766
PM7_Total_Energy_ev	-1804.08256
PM7_Electronic_Energy_ev	-8076.00254
PM7_Dipole_Debye	20.77238
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-2.995
PM7_LUMO_Energy_ev	1.872
PM7_COSMO_Area_square_ang	209.81
PM7_COSMO_Volue_cubic_ang	209.58
PM7_Electron_Affinity_ev	-1.872
PM7_Ionization_Energy_ev	2.995
PM7_Energy_Gap_ev	4.867
PM7_Global_Hardness_ev	2.4335
PM7_Global_Softness_ev	0.41093075816724883
PM7_Chemical_Potential_ev	-0.5615
PM7_Electronigativity_ev	0.5615
PM7_Back_Donation_Energy_ev	-0.608375
PM7_Electrophilicity_ev	0.06477958701458804
OPENEYE_Name	3-oxo-3-(3-oxopropylsulfanyl)propane-1-thiolate
SMILES	C(=O)CCSC(=O)CC[S-]
Canonical_SMILES	SCCC(=O)SCCC=O
InChI	1/C6H10O2S2/c7-3-1-5-10-6(8)2-4-9/h3,9H,1-2,4-5H2/p-1/fC6H9O2S2/h9h/q-1
InChI_3D	1S/C6H10O2S2/c7-3-1-5-10-6(8)2-4-9/h3,9H,1-2,4-5H2
AuxInfo	1/1/N:3,4,1,5,6,2,7,8,9,10/F:m/rA:19nCCCCCCOOS-SHHHHHHHHH/rB:;s1;s2;s4;s3;d1;d2;s5;s2s6;s1;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;-2.5,-2.5981,0;-.5,-.866,0;-3,-3.4641,0;-3.5,-4.3301,0;-1,-1.7321,0;1,0,0;-3,-1.7321,0;-4,-5.1962,0;-1.5,-2.5981,0;-.25,.433,0;-.933,-.616,0;-.067,-1.116,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-3.067,-4.5801,0;-3.933,-4.0801,0;-1.433,-1.4821,0;-.567,-1.9821,0;
Duplicates	DB04749
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04749.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04749.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04749.sdf