CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2869_s0_t0 (870)

Formula C₆H₈O₉S

MW 256.18

InChIKey XDBMXUKHMOFBPJ-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.89

logP -1.0652

PSA 158.97

MR 45.1692

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -330.52818

PM7_Total_Energy_ev -3677.99522

PM7_Electronic_Energy_ev -20042.28097

PM7_Dipole_Debye 6.16896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.039

PM7_LUMO_Energy_ev -0.831

PM7_COSMO_Area_square_ang 229.35

PM7_COSMO_Volue_cubic_ang 238.34

PM7_Electron_Affinity_ev 0.831

PM7_Ionization_Energy_ev 10.039

PM7_Energy_Gap_ev 9.208

PM7_Global_Hardness_ev 4.604

PM7_Global_Softness_ev 0.21720243266724587

PM7_Chemical_Potential_ev -5.435

PM7_Electronigativity_ev 5.435

PM7_Back_Donation_Energy_ev -1.151

PM7_Electrophilicity_ev 3.207995764552563

OPENEYE_Name [(2~{R})-2-[(1~{R})-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2~{H}-furan-4-yl] hydrogen sulfate

SMILES C1(=C(C(OC1=O)C(CO)O)O)OS(=O)(=O)O

Canonical_SMILES OC[C@H]([C@H]1OC(=O)C(=C1O)OS(=O)(=O)O)O

InChI 1/C6H8O9S/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13/h2,4,7-9H,1H2,(H,11,12,13)/f/h11H

InChI_3D 1S/C6H8O9S/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13/h2,4,7-9H,1H2,(H,11,12,13)/t2-,4-/m1/s1

AuxInfo 1/1/N:5,6,2,4,1,3,12,13,11,7,8,9,14,10,15,16/E:(11,12,13)/F:5,6,2,4,1,3,12,13,11,7,14,8,9,10,15,16/E:(12,13)/CRV:16.6/rA:24cCCCCCCOOOOOOOOOSHHHHHHHH/rB:d1;s1;s2;;s4s5;d3;;;s3s4;s2;s5;s6;;s1;d8d9s14s15;s4;s5;s5;s6;s11;s12;s13;s14;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.6908,3.3319,0;2.1899,2.4664,0;-1.2577,1.2604,0;.7308,-1.3168,0;-1.0974,-2.1279,0;.5008,1.5426,0;1.5883,-.8097,0;3.1918,4.1974,0;3.0554,1.9655,0;.2222,-2.6364,0;-.5888,-.8082,0;-.1833,-1.7223,0;1.7697,.7476,0;3.1236,3.0814,0;2.2581,3.5824,0;1.7572,2.7169,0;2.0856,-.7581,0;3.6918,4.1969,0;3.0549,1.4655,0;.7194,-2.6893,0;

Duplicates ChEBI2869_s0_t0;ChEBI167715_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2869_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2869_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2869_s0_t0.sdf

Formula	C₆H₈O₉S
MW	256.18
InChIKey	XDBMXUKHMOFBPJ-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.89
logP	-1.0652
PSA	158.97
MR	45.1692
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-330.52818
PM7_Total_Energy_ev	-3677.99522
PM7_Electronic_Energy_ev	-20042.28097
PM7_Dipole_Debye	6.16896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.039
PM7_LUMO_Energy_ev	-0.831
PM7_COSMO_Area_square_ang	229.35
PM7_COSMO_Volue_cubic_ang	238.34
PM7_Electron_Affinity_ev	0.831
PM7_Ionization_Energy_ev	10.039
PM7_Energy_Gap_ev	9.208
PM7_Global_Hardness_ev	4.604
PM7_Global_Softness_ev	0.21720243266724587
PM7_Chemical_Potential_ev	-5.435
PM7_Electronigativity_ev	5.435
PM7_Back_Donation_Energy_ev	-1.151
PM7_Electrophilicity_ev	3.207995764552563
OPENEYE_Name	[(2~{R})-2-[(1~{R})-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2~{H}-furan-4-yl] hydrogen sulfate
SMILES	C1(=C(C(OC1=O)C(CO)O)O)OS(=O)(=O)O
Canonical_SMILES	OC[C@H]([C@H]1OC(=O)C(=C1O)OS(=O)(=O)O)O
InChI	1/C6H8O9S/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13/h2,4,7-9H,1H2,(H,11,12,13)/f/h11H
InChI_3D	1S/C6H8O9S/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13/h2,4,7-9H,1H2,(H,11,12,13)/t2-,4-/m1/s1
AuxInfo	1/1/N:5,6,2,4,1,3,12,13,11,7,8,9,14,10,15,16/E:(11,12,13)/F:5,6,2,4,1,3,12,13,11,7,14,8,9,10,15,16/E:(12,13)/CRV:16.6/rA:24cCCCCCCOOOOOOOOOSHHHHHHHH/rB:d1;s1;s2;;s4s5;d3;;;s3s4;s2;s5;s6;;s1;d8d9s14s15;s4;s5;s5;s6;s11;s12;s13;s14;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.6908,3.3319,0;2.1899,2.4664,0;-1.2577,1.2604,0;.7308,-1.3168,0;-1.0974,-2.1279,0;.5008,1.5426,0;1.5883,-.8097,0;3.1918,4.1974,0;3.0554,1.9655,0;.2222,-2.6364,0;-.5888,-.8082,0;-.1833,-1.7223,0;1.7697,.7476,0;3.1236,3.0814,0;2.2581,3.5824,0;1.7572,2.7169,0;2.0856,-.7581,0;3.6918,4.1969,0;3.0549,1.4655,0;.7194,-2.6893,0;
Duplicates	ChEBI2869_s0_t0;ChEBI167715_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2869_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2869_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2869_s0_t0.sdf