CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184468_s0 (99182)

Formula C₆H₁₂O₉S

MW 260.22

InChIKey FYUZAMGTYATOSY-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 9

Unbranched_Chain 2

Chiral_Centers 4

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 -3.53

logP -2.3119

PSA 162.13

MR 46.233

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -374.87596

PM7_Total_Energy_ev -3733.17448

PM7_Electronic_Energy_ev -21775.12164

PM7_Dipole_Debye 3.3685

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.675

PM7_LUMO_Energy_ev -0.536

PM7_COSMO_Area_square_ang 235.74

PM7_COSMO_Volue_cubic_ang 255.88

PM7_Electron_Affinity_ev 0.536

PM7_Ionization_Energy_ev 10.675

PM7_Energy_Gap_ev 10.139

PM7_Global_Hardness_ev 5.0695

PM7_Global_Softness_ev 0.19725811223986586

PM7_Chemical_Potential_ev -5.6055

PM7_Electronigativity_ev 5.6055

PM7_Back_Donation_Energy_ev -1.267375

PM7_Electrophilicity_ev 3.099085733307032

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

SMILES C1(C(C(OC1CO)(COS(=O)(=O)O)O)O)O

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

InChI 1/C6H12O9S/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H,11,12,13)/f/h11H

InChI_3D 1S/C6H12O9S/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H,11,12,13)/t3-,4-,5-,6-/m0/s1

AuxInfo 1/1/N:5,6,3,1,2,4,13,10,11,12,7,8,14,15,9,16/E:(11,12,13)/F:5,6,3,1,2,4,13,10,11,12,14,7,8,15,9,16/E:(12,13)/CRV:16.6/rA:28cCCCCCCOOOOOOOOOSHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;;s3s4;s1;s2;s4;s5;;s6;d7d8s14s15;s1;s2;s3;s5;s5;s6;s6;s10;s11;s12;s13;s14;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.1837,2.4661,0;1.8142,1.8173,0;1.9506,4.0492,0;3.6816,3.0474,0;.5008,1.5426,0;.1814,-1.7406,0;1.9793,-.2095,0;2.9108,.2372,0;-1.6849,3.3314,0;3.317,4.4138,0;2.3151,2.6828,0;2.8161,3.5483,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;-1.6163,2.2155,0;-.751,2.7167,0;1.3815,2.0678,0;2.247,1.5668,0;-.2234,-2.0341,0;2.1331,-.6853,0;3.3158,.5304,0;-2.1849,3.3307,0;3.0674,4.847,0;

Duplicates ChEBI184468_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184468_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184468_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184468_s0.sdf

Formula	C₆H₁₂O₉S
MW	260.22
InChIKey	FYUZAMGTYATOSY-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	9
Unbranched_Chain	2
Chiral_Centers	4
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	-3.53
logP	-2.3119
PSA	162.13
MR	46.233
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-374.87596
PM7_Total_Energy_ev	-3733.17448
PM7_Electronic_Energy_ev	-21775.12164
PM7_Dipole_Debye	3.3685
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.675
PM7_LUMO_Energy_ev	-0.536
PM7_COSMO_Area_square_ang	235.74
PM7_COSMO_Volue_cubic_ang	255.88
PM7_Electron_Affinity_ev	0.536
PM7_Ionization_Energy_ev	10.675
PM7_Energy_Gap_ev	10.139
PM7_Global_Hardness_ev	5.0695
PM7_Global_Softness_ev	0.19725811223986586
PM7_Chemical_Potential_ev	-5.6055
PM7_Electronigativity_ev	5.6055
PM7_Back_Donation_Energy_ev	-1.267375
PM7_Electrophilicity_ev	3.099085733307032
OPENEYE_Name	[(2~{S},3~{S},4~{R},5~{S})-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]methyl hydrogen sulfate
SMILES	C1(C(C(OC1CO)(COS(=O)(=O)O)O)O)O
Canonical_SMILES	OC[C@@H]1O[C@@]([C@H]([C@H]1O)O)(O)COS(=O)(=O)O
InChI	1/C6H12O9S/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H,11,12,13)/f/h11H
InChI_3D	1S/C6H12O9S/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H,11,12,13)/t3-,4-,5-,6-/m0/s1
AuxInfo	1/1/N:5,6,3,1,2,4,13,10,11,12,7,8,14,15,9,16/E:(11,12,13)/F:5,6,3,1,2,4,13,10,11,12,14,7,8,15,9,16/E:(12,13)/CRV:16.6/rA:28cCCCCCCOOOOOOOOOSHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;;s3s4;s1;s2;s4;s5;;s6;d7d8s14s15;s1;s2;s3;s5;s5;s6;s6;s10;s11;s12;s13;s14;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.1837,2.4661,0;1.8142,1.8173,0;1.9506,4.0492,0;3.6816,3.0474,0;.5008,1.5426,0;.1814,-1.7406,0;1.9793,-.2095,0;2.9108,.2372,0;-1.6849,3.3314,0;3.317,4.4138,0;2.3151,2.6828,0;2.8161,3.5483,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;-1.6163,2.2155,0;-.751,2.7167,0;1.3815,2.0678,0;2.247,1.5668,0;-.2234,-2.0341,0;2.1331,-.6853,0;3.3158,.5304,0;-2.1849,3.3307,0;3.0674,4.847,0;
Duplicates	ChEBI184468_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184468_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184468_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184468_s0.sdf