CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193438 (106779)

Formula C₈H₈O₈S

MW 264.21

InChIKey QUGZPKOJDPDIDP-QIQUEDJNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.63

logP 1.3614

PSA 138.74

MR 54.1371

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -293.87267

PM7_Total_Energy_ev -3629.1037

PM7_Electronic_Energy_ev -20620.9572

PM7_Dipole_Debye 5.08571

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.921

PM7_LUMO_Energy_ev -1.374

PM7_COSMO_Area_square_ang 240.25

PM7_COSMO_Volue_cubic_ang 259.75

PM7_Electron_Affinity_ev 1.374

PM7_Ionization_Energy_ev 9.921

PM7_Energy_Gap_ev 8.547

PM7_Global_Hardness_ev 4.2735

PM7_Global_Softness_ev 0.234000234000234

PM7_Chemical_Potential_ev -5.6475

PM7_Electronigativity_ev 5.6475

PM7_Back_Donation_Energy_ev -1.068375

PM7_Electrophilicity_ev 3.731631712881713

OPENEYE_Name 3-hydroxy-5-methoxy-4-sulfooxy-benzoic acid

SMILES c1c(cc(c(c1O)OS(=O)(=O)O)OC)C(=O)O

Canonical_SMILES COc1cc(cc(c1OS(=O)(=O)O)O)C(=O)O

InChI 1/C8H8O8S/c1-15-6-3-4(8(10)11)2-5(9)7(6)16-17(12,13)14/h2-3,9H,1H3,(H,10,11)(H,12,13,14)/f/h10,12H

InChI_3D 1S/C8H8O8S/c1-15-6-3-4(8(10)11)2-5(9)7(6)16-17(12,13)14/h2-3,9H,1H3,(H,10,11)(H,12,13,14)

AuxInfo 1/1/N:8,1,2,3,4,5,6,7,12,9,13,10,11,14,15,16,17/E:(10,11)(12,13,14)/F:8,1,2,3,4,5,6,7,12,13,9,14,10,11,15,16,17/E:(13,14)/CRV:17.6/rA:25nCCCCCCCCOOOOOOOOSHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;d7;;;s4;s7;;s5s8;s6;d10d11s14s16;s1;s2;s8;s8;s8;s12;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;1.7379,3.0001,0;-.866,-1.5,0;-1.366,2.6444,0;-.366,4.3764,0;-2.3856,2.3732,0;.866,-1.5,0;-1.7321,4.0104,0;1.735,2.0001,0;0,3.0104,0;-.866,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-2.8179,2.1219,0;.866,-2,0;-2.1651,3.7604,0;

Duplicates ChEBI193438

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193438.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193438.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193438.sdf

Formula	C₈H₈O₈S
MW	264.21
InChIKey	QUGZPKOJDPDIDP-QIQUEDJNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.63
logP	1.3614
PSA	138.74
MR	54.1371
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-293.87267
PM7_Total_Energy_ev	-3629.1037
PM7_Electronic_Energy_ev	-20620.9572
PM7_Dipole_Debye	5.08571
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.921
PM7_LUMO_Energy_ev	-1.374
PM7_COSMO_Area_square_ang	240.25
PM7_COSMO_Volue_cubic_ang	259.75
PM7_Electron_Affinity_ev	1.374
PM7_Ionization_Energy_ev	9.921
PM7_Energy_Gap_ev	8.547
PM7_Global_Hardness_ev	4.2735
PM7_Global_Softness_ev	0.234000234000234
PM7_Chemical_Potential_ev	-5.6475
PM7_Electronigativity_ev	5.6475
PM7_Back_Donation_Energy_ev	-1.068375
PM7_Electrophilicity_ev	3.731631712881713
OPENEYE_Name	3-hydroxy-5-methoxy-4-sulfooxy-benzoic acid
SMILES	c1c(cc(c(c1O)OS(=O)(=O)O)OC)C(=O)O
Canonical_SMILES	COc1cc(cc(c1OS(=O)(=O)O)O)C(=O)O
InChI	1/C8H8O8S/c1-15-6-3-4(8(10)11)2-5(9)7(6)16-17(12,13)14/h2-3,9H,1H3,(H,10,11)(H,12,13,14)/f/h10,12H
InChI_3D	1S/C8H8O8S/c1-15-6-3-4(8(10)11)2-5(9)7(6)16-17(12,13)14/h2-3,9H,1H3,(H,10,11)(H,12,13,14)
AuxInfo	1/1/N:8,1,2,3,4,5,6,7,12,9,13,10,11,14,15,16,17/E:(10,11)(12,13,14)/F:8,1,2,3,4,5,6,7,12,13,9,14,10,11,15,16,17/E:(13,14)/CRV:17.6/rA:25nCCCCCCCCOOOOOOOOSHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;d7;;;s4;s7;;s5s8;s6;d10d11s14s16;s1;s2;s8;s8;s8;s12;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;1.7379,3.0001,0;-.866,-1.5,0;-1.366,2.6444,0;-.366,4.3764,0;-2.3856,2.3732,0;.866,-1.5,0;-1.7321,4.0104,0;1.735,2.0001,0;0,3.0104,0;-.866,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-2.8179,2.1219,0;.866,-2,0;-2.1651,3.7604,0;
Duplicates	ChEBI193438
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193438.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193438.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193438.sdf