CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28525 (8265)

Formula C₆H₁₂O₉S

MW 260.22

InChIKey OKUVUONOJCDUJY-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -4.16

logP -2.3135

PSA 162.13

MR 46.195

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -383.9502

PM7_Total_Energy_ev -3733.62308

PM7_Electronic_Energy_ev -21718.72657

PM7_Dipole_Debye 2.75673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.67

PM7_LUMO_Energy_ev -0.336

PM7_COSMO_Area_square_ang 233.14

PM7_COSMO_Volue_cubic_ang 253.18

PM7_Electron_Affinity_ev 0.336

PM7_Ionization_Energy_ev 10.67

PM7_Energy_Gap_ev 10.334

PM7_Global_Hardness_ev 5.167

PM7_Global_Softness_ev 0.19353590090961872

PM7_Chemical_Potential_ev -5.503

PM7_Electronigativity_ev 5.503

PM7_Back_Donation_Energy_ev -1.29175

PM7_Electrophilicity_ev 2.930424714534546

OPENEYE_Name [(2~{R},3~{R},4~{S},5~{R},6~{S})-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]methyl hydrogen sulfate

SMILES C1(C(C(OC(C1O)O)COS(=O)(=O)O)O)O

Canonical_SMILES O[C@H]1O[C@H](COS(=O)(=O)O)[C@@H]([C@@H]([C@H]1O)O)O

InChI 1/C6H12O9S/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/f/h11H

InChI_3D 1S/C6H12O9S/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/t2-,3+,4+,5-,6+/m1/s1

AuxInfo 1/1/N:6,4,2,1,3,5,11,10,12,13,7,8,14,15,9,16/E:(11,12,13)/F:6,4,2,1,3,5,11,10,12,13,14,7,8,15,9,16/E:(12,13)/CRV:16.6/rA:28cCCCCCCOOOOOOOOOSHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;;s4s5;s1;s2;s3;s5;;s6;d7d8s14s15;s1;s2;s3;s4;s5;s6;s6;s10;s11;s12;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;-3.1023,4.6758,0;-1.2256,5.3672,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-2.5096,5.9598,0;-1.8182,4.0831,0;-2.1639,5.0215,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;.8933,2.8253,0;-3.0024,6.0447,0;

Duplicates ChEBI28525;ChEBI133926_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28525.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28525.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28525.sdf

Formula	C₆H₁₂O₉S
MW	260.22
InChIKey	OKUVUONOJCDUJY-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-4.16
logP	-2.3135
PSA	162.13
MR	46.195
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-383.9502
PM7_Total_Energy_ev	-3733.62308
PM7_Electronic_Energy_ev	-21718.72657
PM7_Dipole_Debye	2.75673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.67
PM7_LUMO_Energy_ev	-0.336
PM7_COSMO_Area_square_ang	233.14
PM7_COSMO_Volue_cubic_ang	253.18
PM7_Electron_Affinity_ev	0.336
PM7_Ionization_Energy_ev	10.67
PM7_Energy_Gap_ev	10.334
PM7_Global_Hardness_ev	5.167
PM7_Global_Softness_ev	0.19353590090961872
PM7_Chemical_Potential_ev	-5.503
PM7_Electronigativity_ev	5.503
PM7_Back_Donation_Energy_ev	-1.29175
PM7_Electrophilicity_ev	2.930424714534546
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{R},6~{S})-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]methyl hydrogen sulfate
SMILES	C1(C(C(OC(C1O)O)COS(=O)(=O)O)O)O
Canonical_SMILES	O[C@H]1O[C@H](COS(=O)(=O)O)[C@@H]([C@@H]([C@H]1O)O)O
InChI	1/C6H12O9S/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/f/h11H
InChI_3D	1S/C6H12O9S/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/t2-,3+,4+,5-,6+/m1/s1
AuxInfo	1/1/N:6,4,2,1,3,5,11,10,12,13,7,8,14,15,9,16/E:(11,12,13)/F:6,4,2,1,3,5,11,10,12,13,14,7,8,15,9,16/E:(12,13)/CRV:16.6/rA:28cCCCCCCOOOOOOOOOSHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;;s4s5;s1;s2;s3;s5;;s6;d7d8s14s15;s1;s2;s3;s4;s5;s6;s6;s10;s11;s12;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;-3.1023,4.6758,0;-1.2256,5.3672,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-2.5096,5.9598,0;-1.8182,4.0831,0;-2.1639,5.0215,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;.8933,2.8253,0;-3.0024,6.0447,0;
Duplicates	ChEBI28525;ChEBI133926_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28525.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28525.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28525.sdf