CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189775_s0 (103922)

Formula C₆H₁₂O₉S

MW 260.22

InChIKey JQZRNAMDPROKPU-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 -375.64206

PM7_Total_Energy_ev -3733.27615

PM7_Electronic_Energy_ev -21496.28016

PM7_Dipole_Debye 6.35461

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.997

PM7_LUMO_Energy_ev -0.159

PM7_COSMO_Area_square_ang 239.71

PM7_COSMO_Volue_cubic_ang 256.58

PM7_Electron_Affinity_ev 0.159

PM7_Ionization_Energy_ev 10.997

PM7_Energy_Gap_ev 10.838

PM7_Global_Hardness_ev 5.419

PM7_Global_Softness_ev 0.18453589223103894

PM7_Chemical_Potential_ev -5.578

PM7_Electronigativity_ev 5.578

PM7_Back_Donation_Energy_ev -1.35475

PM7_Electrophilicity_ev 2.8708326259457464

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

SMILES C1(C(C(OC1COS(=O)(=O)O)(CO)O)O)O

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

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

InChI_3D 1S/C6H12O9S/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H,11,12,13)/t3-,4-,5-,6-/m1/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;s6;;s5;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;-3.0514,3.6955,0;-1.3208,4.698,0;.5008,1.5426,0;.1814,-1.7406,0;1.9793,-.2095,0;2.9108,.2372,0;2.3151,2.6828,0;-2.6874,5.062,0;-1.6849,3.3314,0;-2.1861,4.1967,0;-.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;2.0656,3.1161,0;-3.1874,5.0613,0;

Duplicates ChEBI189775_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189775_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189775_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189775_s0.sdf

Formula	C₆H₁₂O₉S
MW	260.22
InChIKey	JQZRNAMDPROKPU-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	-375.64206
PM7_Total_Energy_ev	-3733.27615
PM7_Electronic_Energy_ev	-21496.28016
PM7_Dipole_Debye	6.35461
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.997
PM7_LUMO_Energy_ev	-0.159
PM7_COSMO_Area_square_ang	239.71
PM7_COSMO_Volue_cubic_ang	256.58
PM7_Electron_Affinity_ev	0.159
PM7_Ionization_Energy_ev	10.997
PM7_Energy_Gap_ev	10.838
PM7_Global_Hardness_ev	5.419
PM7_Global_Softness_ev	0.18453589223103894
PM7_Chemical_Potential_ev	-5.578
PM7_Electronigativity_ev	5.578
PM7_Back_Donation_Energy_ev	-1.35475
PM7_Electrophilicity_ev	2.8708326259457464
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-3,4,5-trihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]methyl hydrogen sulfate
SMILES	C1(C(C(OC1COS(=O)(=O)O)(CO)O)O)O
Canonical_SMILES	OC[C@@]1(O)O[C@@H]([C@H]([C@H]1O)O)COS(=O)(=O)O
InChI	1/C6H12O9S/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H,11,12,13)/f/h11H
InChI_3D	1S/C6H12O9S/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H,11,12,13)/t3-,4-,5-,6-/m1/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;s6;;s5;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;-3.0514,3.6955,0;-1.3208,4.698,0;.5008,1.5426,0;.1814,-1.7406,0;1.9793,-.2095,0;2.9108,.2372,0;2.3151,2.6828,0;-2.6874,5.062,0;-1.6849,3.3314,0;-2.1861,4.1967,0;-.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;2.0656,3.1161,0;-3.1874,5.0613,0;
Duplicates	ChEBI189775_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189775_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189775_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189775_s0.sdf