CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16809 (5917)

Formula C₆H₁₂O₉S

MW 260.22

InChIKey BCUVLMCXSDWQQC-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3.72

logP -2.4709

PSA 169.97

MR 47.424

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -373.35317

PM7_Total_Energy_ev -3733.1712

PM7_Electronic_Energy_ev -20984.96393

PM7_Dipole_Debye 3.89491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.558

PM7_LUMO_Energy_ev -0.705

PM7_COSMO_Area_square_ang 247.32

PM7_COSMO_Volue_cubic_ang 265.68

PM7_Electron_Affinity_ev 0.705

PM7_Ionization_Energy_ev 10.558

PM7_Energy_Gap_ev 9.853

PM7_Global_Hardness_ev 4.9265

PM7_Global_Softness_ev 0.20298386278290875

PM7_Chemical_Potential_ev -5.6315

PM7_Electronigativity_ev 5.6315

PM7_Back_Donation_Energy_ev -1.231625

PM7_Electrophilicity_ev 3.2186940271998377

OPENEYE_Name [(2~{R},3~{R},4~{S},5~{R})-2,3,4,5-tetrahydroxy-6-oxo-hexyl] hydrogen sulfate

SMILES C(=O)C(C(C(C(COS(=O)(=O)O)O)O)O)O

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

InChI 1/C6H12O9S/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H,12,13,14)/f/h12H

InChI_3D 1S/C6H12O9S/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H,12,13,14)/t3-,4+,5+,6+/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,10,11,12,13,8,9,14,15,16/E:(12,13,14)/F:1,2,3,4,5,6,7,10,11,12,13,14,8,9,15,16/E:(13,14)/CRV:16.6/rA:28cCCCCCCOOOOOOOOOSHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;d1;;;s3;s4;s5;s6;;s2;d8d9s14s15;s1;s2;s2;s3;s4;s5;s6;s10;s11;s12;s13;s14;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-2.634,-6.5622,0;-4.366,-5.5622,0;.366,-1.366,0;-2.866,-2.9641,0;-1.866,-1.2321,0;-.634,-3.0981,0;-4,-6.9282,0;-3,-5.1962,0;-3.5,-6.0622,0;-.25,.433,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-.933,-.616,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.933,-2.3481,0;.799,-1.116,0;-3.299,-3.2141,0;-1.866,-.7321,0;-.634,-3.5981,0;-3.75,-7.3612,0;

Duplicates ChEBI16809;ChEBI176481

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16809.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16809.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16809.sdf

Formula	C₆H₁₂O₉S
MW	260.22
InChIKey	BCUVLMCXSDWQQC-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3.72
logP	-2.4709
PSA	169.97
MR	47.424
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-373.35317
PM7_Total_Energy_ev	-3733.1712
PM7_Electronic_Energy_ev	-20984.96393
PM7_Dipole_Debye	3.89491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.558
PM7_LUMO_Energy_ev	-0.705
PM7_COSMO_Area_square_ang	247.32
PM7_COSMO_Volue_cubic_ang	265.68
PM7_Electron_Affinity_ev	0.705
PM7_Ionization_Energy_ev	10.558
PM7_Energy_Gap_ev	9.853
PM7_Global_Hardness_ev	4.9265
PM7_Global_Softness_ev	0.20298386278290875
PM7_Chemical_Potential_ev	-5.6315
PM7_Electronigativity_ev	5.6315
PM7_Back_Donation_Energy_ev	-1.231625
PM7_Electrophilicity_ev	3.2186940271998377
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{R})-2,3,4,5-tetrahydroxy-6-oxo-hexyl] hydrogen sulfate
SMILES	C(=O)C(C(C(C(COS(=O)(=O)O)O)O)O)O
Canonical_SMILES	O=C[C@@H]([C@H]([C@@H]([C@@H](COS(=O)(=O)O)O)O)O)O
InChI	1/C6H12O9S/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H,12,13,14)/f/h12H
InChI_3D	1S/C6H12O9S/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H,12,13,14)/t3-,4+,5+,6+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,10,11,12,13,8,9,14,15,16/E:(12,13,14)/F:1,2,3,4,5,6,7,10,11,12,13,14,8,9,15,16/E:(13,14)/CRV:16.6/rA:28cCCCCCCOOOOOOOOOSHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;d1;;;s3;s4;s5;s6;;s2;d8d9s14s15;s1;s2;s2;s3;s4;s5;s6;s10;s11;s12;s13;s14;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-2.634,-6.5622,0;-4.366,-5.5622,0;.366,-1.366,0;-2.866,-2.9641,0;-1.866,-1.2321,0;-.634,-3.0981,0;-4,-6.9282,0;-3,-5.1962,0;-3.5,-6.0622,0;-.25,.433,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-.933,-.616,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.933,-2.3481,0;.799,-1.116,0;-3.299,-3.2141,0;-1.866,-.7321,0;-.634,-3.5981,0;-3.75,-7.3612,0;
Duplicates	ChEBI16809;ChEBI176481
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16809.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16809.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16809.sdf