CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33565 (10575)

Formula C₆H₅O₅S

MW 189.16

InChIKey VZYDKJOUEPFKMW-FABUSEBONA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 18

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.67

logP 1.4253

PSA 103.21

MR 40.3468

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.41803

PM7_Total_Energy_ev -2459.70333

PM7_Electronic_Energy_ev -11621.45109

PM7_Dipole_Debye 8.31528

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.456

PM7_LUMO_Energy_ev 3.207

PM7_COSMO_Area_square_ang 178.59

PM7_COSMO_Volue_cubic_ang 179.8

PM7_Electron_Affinity_ev -3.207

PM7_Ionization_Energy_ev 5.456

PM7_Energy_Gap_ev 8.663

PM7_Global_Hardness_ev 4.3315

PM7_Global_Softness_ev 0.23086690522913542

PM7_Chemical_Potential_ev -1.1245

PM7_Electronigativity_ev 1.1245

PM7_Back_Donation_Energy_ev -1.082875

PM7_Electrophilicity_ev 0.145965629689484

OPENEYE_Name 2,3-dihydroxybenzenesulfonate

SMILES c1cc(c(c(c1)S(=O)(=O)[O-])O)O

Canonical_SMILES Oc1cccc(c1O)S(=O)(=O)O

InChI 1/C6H6O5S/c7-4-2-1-3-5(6(4)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)/p-1/fC6H5O5S/q-1

InChI_3D 1S/C6H6O5S/c7-4-2-1-3-5(6(4)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)

AuxInfo 1/1/N:1,2,3,4,6,5,10,11,7,8,9,12/E:(9,10,11)/F:m/E:m/CRV:12.6/rA:17nCCCCCCO-OOOOSHHHHH/rB:d1;s1;s2;d4;d3s5;;;;s4;s5;s6s7d8d9;s1;s2;s3;s10;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;1.7328,-.0038,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;2.1662,.2456,0;2.1673,1.7489,0;

Duplicates ChEBI33565

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033500-0000033749/ChEBI33565.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033500-0000033749/ChEBI33565.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033500-0000033749/ChEBI33565.sdf

Formula	C₆H₅O₅S
MW	189.16
InChIKey	VZYDKJOUEPFKMW-FABUSEBONA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	18
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.67
logP	1.4253
PSA	103.21
MR	40.3468
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.41803
PM7_Total_Energy_ev	-2459.70333
PM7_Electronic_Energy_ev	-11621.45109
PM7_Dipole_Debye	8.31528
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.456
PM7_LUMO_Energy_ev	3.207
PM7_COSMO_Area_square_ang	178.59
PM7_COSMO_Volue_cubic_ang	179.8
PM7_Electron_Affinity_ev	-3.207
PM7_Ionization_Energy_ev	5.456
PM7_Energy_Gap_ev	8.663
PM7_Global_Hardness_ev	4.3315
PM7_Global_Softness_ev	0.23086690522913542
PM7_Chemical_Potential_ev	-1.1245
PM7_Electronigativity_ev	1.1245
PM7_Back_Donation_Energy_ev	-1.082875
PM7_Electrophilicity_ev	0.145965629689484
OPENEYE_Name	2,3-dihydroxybenzenesulfonate
SMILES	c1cc(c(c(c1)S(=O)(=O)[O-])O)O
Canonical_SMILES	Oc1cccc(c1O)S(=O)(=O)O
InChI	1/C6H6O5S/c7-4-2-1-3-5(6(4)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)/p-1/fC6H5O5S/q-1
InChI_3D	1S/C6H6O5S/c7-4-2-1-3-5(6(4)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)
AuxInfo	1/1/N:1,2,3,4,6,5,10,11,7,8,9,12/E:(9,10,11)/F:m/E:m/CRV:12.6/rA:17nCCCCCCO-OOOOSHHHHH/rB:d1;s1;s2;d4;d3s5;;;;s4;s5;s6s7d8d9;s1;s2;s3;s10;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;1.7328,-.0038,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;2.1662,.2456,0;2.1673,1.7489,0;
Duplicates	ChEBI33565
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033500-0000033749/ChEBI33565.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033500-0000033749/ChEBI33565.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033500-0000033749/ChEBI33565.sdf