CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20478 (7236)

Formula C₆H₅O₅S

MW 189.16

InChIKey LTPDITOEDOAWRU-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 -2.01

logP 1.4253

PSA 103.21

MR 40.3468

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -224.58372

PM7_Total_Energy_ev -2459.49008

PM7_Electronic_Energy_ev -11359.61521

PM7_Dipole_Debye 8.81426

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.742

PM7_LUMO_Energy_ev 3.097

PM7_COSMO_Area_square_ang 182.57

PM7_COSMO_Volue_cubic_ang 183.27

PM7_Electron_Affinity_ev -3.097

PM7_Ionization_Energy_ev 5.742

PM7_Energy_Gap_ev 8.839

PM7_Global_Hardness_ev 4.4195

PM7_Global_Softness_ev 0.2262699400384659

PM7_Chemical_Potential_ev -1.3225

PM7_Electronigativity_ev 1.3225

PM7_Back_Donation_Energy_ev -1.104875

PM7_Electrophilicity_ev 0.19787376965720105

OPENEYE_Name 3,4-dihydroxybenzenesulfonate

SMILES c1cc(cc(c1O)O)S(=O)(=O)[O-]

Canonical_SMILES Oc1ccc(cc1O)S(=O)(=O)O

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

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

AuxInfo 1/1/N:2,1,3,6,4,5,10,11,7,8,9,12/E:(9,10,11)/F:m/E:m/CRV:12.6/rA:17nCCCCCCO-OOOOSHHHHH/rB:d1;;s1;s3d4;s2d3;;;;s4;s5;s6s7d8d9;s1;s2;s3;s10;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,-1,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;2.1662,.2456,0;

Duplicates ChEBI20478

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20478.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20478.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20478.sdf

Formula	C₆H₅O₅S
MW	189.16
InChIKey	LTPDITOEDOAWRU-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	-2.01
logP	1.4253
PSA	103.21
MR	40.3468
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-224.58372
PM7_Total_Energy_ev	-2459.49008
PM7_Electronic_Energy_ev	-11359.61521
PM7_Dipole_Debye	8.81426
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.742
PM7_LUMO_Energy_ev	3.097
PM7_COSMO_Area_square_ang	182.57
PM7_COSMO_Volue_cubic_ang	183.27
PM7_Electron_Affinity_ev	-3.097
PM7_Ionization_Energy_ev	5.742
PM7_Energy_Gap_ev	8.839
PM7_Global_Hardness_ev	4.4195
PM7_Global_Softness_ev	0.2262699400384659
PM7_Chemical_Potential_ev	-1.3225
PM7_Electronigativity_ev	1.3225
PM7_Back_Donation_Energy_ev	-1.104875
PM7_Electrophilicity_ev	0.19787376965720105
OPENEYE_Name	3,4-dihydroxybenzenesulfonate
SMILES	c1cc(cc(c1O)O)S(=O)(=O)[O-]
Canonical_SMILES	Oc1ccc(cc1O)S(=O)(=O)O
InChI	1/C6H6O5S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)/p-1/fC6H5O5S/q-1
InChI_3D	1S/C6H6O5S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)
AuxInfo	1/1/N:2,1,3,6,4,5,10,11,7,8,9,12/E:(9,10,11)/F:m/E:m/CRV:12.6/rA:17nCCCCCCO-OOOOSHHHHH/rB:d1;;s1;s3d4;s2d3;;;;s4;s5;s6s7d8d9;s1;s2;s3;s10;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,-1,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;2.1662,.2456,0;
Duplicates	ChEBI20478
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20478.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20478.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20478.sdf