CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184322 (99059)

Formula C₆H₈O₆S

MW 208.19

InChIKey RLLWVTZNNDSWGT-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.98

logP 1.1721

PSA 105.35

MR 41.4226

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.36061

PM7_Total_Energy_ev -2792.32733

PM7_Electronic_Energy_ev -13562.62885

PM7_Dipole_Debye 4.09662

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.396

PM7_LUMO_Energy_ev -0.506

PM7_COSMO_Area_square_ang 213.81

PM7_COSMO_Volue_cubic_ang 208.75

PM7_Electron_Affinity_ev 0.506

PM7_Ionization_Energy_ev 9.396

PM7_Energy_Gap_ev 8.89

PM7_Global_Hardness_ev 4.445

PM7_Global_Softness_ev 0.2249718785151856

PM7_Chemical_Potential_ev -4.951

PM7_Electronigativity_ev 4.951

PM7_Back_Donation_Energy_ev -1.11125

PM7_Electrophilicity_ev 2.7573004499437572

OPENEYE_Name [5-(hydroxymethyl)-2-furyl]methyl hydrogen sulfate

SMILES c1cc(oc1CO)COS(=O)(=O)O

Canonical_SMILES OCc1ccc(o1)COS(=O)(=O)O

InChI 1/C6H8O6S/c7-3-5-1-2-6(12-5)4-11-13(8,9)10/h1-2,7H,3-4H2,(H,8,9,10)/f/h8H

InChI_3D 1S/C6H8O6S/c7-3-5-1-2-6(12-5)4-11-13(8,9)10/h1-2,7H,3-4H2,(H,8,9,10)

AuxInfo 1/1/N:1,2,5,6,3,4,10,7,8,11,12,9,13/E:(8,9,10)/F:1,2,5,6,3,4,10,11,7,8,12,9,13/E:(9,10)/CRV:13.6/rA:21nCCCCCCOOOOOOSHHHHHHHH/rB:s1;d1;d2;s3;s4;;;s3s4;s5;;s6;d7d8s11s12;s1;s2;s5;s5;s6;s6;s10;s11;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;2.2648,1.2595,0;3.8601,2.8263,0;4.4754,.9234,0;.5008,1.5426,0;-2.2089,1.5691,0;5.1193,2.1825,0;3.2163,1.5672,0;4.1678,1.8749,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;-2.5803,1.2343,0;5.2239,2.6715,0;

Duplicates ChEBI184322

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184322.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184322.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184322.sdf

Formula	C₆H₈O₆S
MW	208.19
InChIKey	RLLWVTZNNDSWGT-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.98
logP	1.1721
PSA	105.35
MR	41.4226
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.36061
PM7_Total_Energy_ev	-2792.32733
PM7_Electronic_Energy_ev	-13562.62885
PM7_Dipole_Debye	4.09662
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.396
PM7_LUMO_Energy_ev	-0.506
PM7_COSMO_Area_square_ang	213.81
PM7_COSMO_Volue_cubic_ang	208.75
PM7_Electron_Affinity_ev	0.506
PM7_Ionization_Energy_ev	9.396
PM7_Energy_Gap_ev	8.89
PM7_Global_Hardness_ev	4.445
PM7_Global_Softness_ev	0.2249718785151856
PM7_Chemical_Potential_ev	-4.951
PM7_Electronigativity_ev	4.951
PM7_Back_Donation_Energy_ev	-1.11125
PM7_Electrophilicity_ev	2.7573004499437572
OPENEYE_Name	[5-(hydroxymethyl)-2-furyl]methyl hydrogen sulfate
SMILES	c1cc(oc1CO)COS(=O)(=O)O
Canonical_SMILES	OCc1ccc(o1)COS(=O)(=O)O
InChI	1/C6H8O6S/c7-3-5-1-2-6(12-5)4-11-13(8,9)10/h1-2,7H,3-4H2,(H,8,9,10)/f/h8H
InChI_3D	1S/C6H8O6S/c7-3-5-1-2-6(12-5)4-11-13(8,9)10/h1-2,7H,3-4H2,(H,8,9,10)
AuxInfo	1/1/N:1,2,5,6,3,4,10,7,8,11,12,9,13/E:(8,9,10)/F:1,2,5,6,3,4,10,11,7,8,12,9,13/E:(9,10)/CRV:13.6/rA:21nCCCCCCOOOOOOSHHHHHHHH/rB:s1;d1;d2;s3;s4;;;s3s4;s5;;s6;d7d8s11s12;s1;s2;s5;s5;s6;s6;s10;s11;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;2.2648,1.2595,0;3.8601,2.8263,0;4.4754,.9234,0;.5008,1.5426,0;-2.2089,1.5691,0;5.1193,2.1825,0;3.2163,1.5672,0;4.1678,1.8749,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;-2.5803,1.2343,0;5.2239,2.6715,0;
Duplicates	ChEBI184322
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184322.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184322.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184322.sdf