CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01008 (1181)

Formula C₆H₁₄O₆S₂

MW 246.29

InChIKey COVZYZSDYWQREU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.08

logP 1.8806

PSA 103.5

MR 51.054

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -263.10196

PM7_Total_Energy_ev -3051.65842

PM7_Electronic_Energy_ev -15940.63432

PM7_Dipole_Debye 0.02502

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -11.393

PM7_LUMO_Energy_ev 0.361

PM7_COSMO_Area_square_ang 261.66

PM7_COSMO_Volue_cubic_ang 260.9

PM7_Electron_Affinity_ev -0.361

PM7_Ionization_Energy_ev 11.393

PM7_Energy_Gap_ev 11.754

PM7_Global_Hardness_ev 5.877

PM7_Global_Softness_ev 0.17015484090522376

PM7_Chemical_Potential_ev -5.516

PM7_Electronigativity_ev 5.516

PM7_Back_Donation_Energy_ev -1.46925

PM7_Electrophilicity_ev 2.588587374510805

OPENEYE_Name 4-methylsulfonyloxybutyl methanesulfonate

SMILES CS(=O)(=O)OCCCCOS(=O)(=O)C

Canonical_SMILES CS(=O)(=O)OCCCCOS(=O)(=O)C

InChI 1/C6H14O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-6H2,1-2H3

InChI_3D 1S/C6H14O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-6H2,1-2H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14)/CRV:13.6,14.6/rA:28nCCCCCCOOOOOOSSHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;;;;s5;s6;s1d7d8s11;s2d9d10s12;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;-5,4,0;0,4,0;-1,4,0;0,3,0;-2,4,0;-1,1,0;1,1,0;-4,5,0;-4,3,0;0,2,0;-3,4,0;0,1,0;-4,4,0;.5,0,0;0,-.5,0;-.5,0,0;-5,3.5,0;-5,4.5,0;-5.5,4,0;.5,4,0;0,4.5,0;-1,3.5,0;-1,4.5,0;.5,3,0;-.5,3,0;-2,3.5,0;-2,4.5,0;

Duplicates DB01008

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01008.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01008.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01008.sdf

Formula	C₆H₁₄O₆S₂
MW	246.29
InChIKey	COVZYZSDYWQREU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.08
logP	1.8806
PSA	103.5
MR	51.054
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-263.10196
PM7_Total_Energy_ev	-3051.65842
PM7_Electronic_Energy_ev	-15940.63432
PM7_Dipole_Debye	0.02502
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-11.393
PM7_LUMO_Energy_ev	0.361
PM7_COSMO_Area_square_ang	261.66
PM7_COSMO_Volue_cubic_ang	260.9
PM7_Electron_Affinity_ev	-0.361
PM7_Ionization_Energy_ev	11.393
PM7_Energy_Gap_ev	11.754
PM7_Global_Hardness_ev	5.877
PM7_Global_Softness_ev	0.17015484090522376
PM7_Chemical_Potential_ev	-5.516
PM7_Electronigativity_ev	5.516
PM7_Back_Donation_Energy_ev	-1.46925
PM7_Electrophilicity_ev	2.588587374510805
OPENEYE_Name	4-methylsulfonyloxybutyl methanesulfonate
SMILES	CS(=O)(=O)OCCCCOS(=O)(=O)C
Canonical_SMILES	CS(=O)(=O)OCCCCOS(=O)(=O)C
InChI	1/C6H14O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-6H2,1-2H3
InChI_3D	1S/C6H14O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-6H2,1-2H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14)/CRV:13.6,14.6/rA:28nCCCCCCOOOOOOSSHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;;;;s5;s6;s1d7d8s11;s2d9d10s12;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;-5,4,0;0,4,0;-1,4,0;0,3,0;-2,4,0;-1,1,0;1,1,0;-4,5,0;-4,3,0;0,2,0;-3,4,0;0,1,0;-4,4,0;.5,0,0;0,-.5,0;-.5,0,0;-5,3.5,0;-5,4.5,0;-5.5,4,0;.5,4,0;0,4.5,0;-1,3.5,0;-1,4.5,0;.5,3,0;-.5,3,0;-2,3.5,0;-2,4.5,0;
Duplicates	DB01008
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01008.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01008.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01008.sdf