CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11678 (9384)

Formula C₆H₁₄O₈S₂

MW 278.29

InChIKey YCPOZVAOBBQLRI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -3.12

logP -0.1778

PSA 143.96

MR 53.3776

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -343.3649

PM7_Total_Energy_ev -3642.10429

PM7_Electronic_Energy_ev -20478.82916

PM7_Dipole_Debye 2.31382

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.925

PM7_LUMO_Energy_ev 0.085

PM7_COSMO_Area_square_ang 276.75

PM7_COSMO_Volue_cubic_ang 284.58

PM7_Electron_Affinity_ev -0.085

PM7_Ionization_Energy_ev 10.925

PM7_Energy_Gap_ev 11.01

PM7_Global_Hardness_ev 5.505

PM7_Global_Softness_ev 0.18165304268846502

PM7_Chemical_Potential_ev -5.42

PM7_Electronigativity_ev 5.42

PM7_Back_Donation_Energy_ev -1.37625

PM7_Electrophilicity_ev 2.6681562216167123

OPENEYE_Name [(2~{S},3~{S})-2,3-dihydroxy-4-methylsulfonyloxy-butyl] methanesulfonate

SMILES CS(=O)(=O)OCC(C(COS(=O)(=O)C)O)O

Canonical_SMILES O[C@H]([C@H](COS(=O)(=O)C)O)COS(=O)(=O)C

InChI 1/C6H14O8S2/c1-15(9,10)13-3-5(7)6(8)4-14-16(2,11)12/h5-8H,3-4H2,1-2H3

InChI_3D 1S/C6H14O8S2/c1-15(9,10)13-3-5(7)6(8)4-14-16(2,11)12/h5-8H,3-4H2,1-2H3/t5-,6-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,11,12,7,8,9,10,13,14,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)/CRV:15.6,16.6/rA:30cCCCCCCOOOOOOOOSSHHHHHHHHHHHHHH/rB:;;;s3;s4s5;;;;;s5;s6;s3;s4;s1d7d8s13;s2d9d10s14;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s6;s11;s12;/rC:;-3,6,0;0,3,0;0,6,0;0,4,0;0,5,0;-1,1,0;1,1,0;-2,7,0;-2,5,0;-1,4,0;1,5,0;0,2,0;-1,6,0;0,1,0;-2,6,0;.5,0,0;0,-.5,0;-.5,0,0;-3,5.5,0;-3,6.5,0;-3.5,6,0;.5,3,0;-.5,3,0;.5,6,0;0,6.5,0;.5,4,0;-.5,5,0;-1.25,3.567,0;1.25,5.433,0;

Duplicates DB11678

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11678.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11678.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11678.sdf

Formula	C₆H₁₄O₈S₂
MW	278.29
InChIKey	YCPOZVAOBBQLRI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-3.12
logP	-0.1778
PSA	143.96
MR	53.3776
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-343.3649
PM7_Total_Energy_ev	-3642.10429
PM7_Electronic_Energy_ev	-20478.82916
PM7_Dipole_Debye	2.31382
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.925
PM7_LUMO_Energy_ev	0.085
PM7_COSMO_Area_square_ang	276.75
PM7_COSMO_Volue_cubic_ang	284.58
PM7_Electron_Affinity_ev	-0.085
PM7_Ionization_Energy_ev	10.925
PM7_Energy_Gap_ev	11.01
PM7_Global_Hardness_ev	5.505
PM7_Global_Softness_ev	0.18165304268846502
PM7_Chemical_Potential_ev	-5.42
PM7_Electronigativity_ev	5.42
PM7_Back_Donation_Energy_ev	-1.37625
PM7_Electrophilicity_ev	2.6681562216167123
OPENEYE_Name	[(2~{S},3~{S})-2,3-dihydroxy-4-methylsulfonyloxy-butyl] methanesulfonate
SMILES	CS(=O)(=O)OCC(C(COS(=O)(=O)C)O)O
Canonical_SMILES	O[C@H]([C@H](COS(=O)(=O)C)O)COS(=O)(=O)C
InChI	1/C6H14O8S2/c1-15(9,10)13-3-5(7)6(8)4-14-16(2,11)12/h5-8H,3-4H2,1-2H3
InChI_3D	1S/C6H14O8S2/c1-15(9,10)13-3-5(7)6(8)4-14-16(2,11)12/h5-8H,3-4H2,1-2H3/t5-,6-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,11,12,7,8,9,10,13,14,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)/CRV:15.6,16.6/rA:30cCCCCCCOOOOOOOOSSHHHHHHHHHHHHHH/rB:;;;s3;s4s5;;;;;s5;s6;s3;s4;s1d7d8s13;s2d9d10s14;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s6;s11;s12;/rC:;-3,6,0;0,3,0;0,6,0;0,4,0;0,5,0;-1,1,0;1,1,0;-2,7,0;-2,5,0;-1,4,0;1,5,0;0,2,0;-1,6,0;0,1,0;-2,6,0;.5,0,0;0,-.5,0;-.5,0,0;-3,5.5,0;-3,6.5,0;-3.5,6,0;.5,3,0;-.5,3,0;.5,6,0;0,6.5,0;.5,4,0;-.5,5,0;-1.25,3.567,0;1.25,5.433,0;
Duplicates	DB11678
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11678.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11678.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11678.sdf