CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27758 (7806)

Formula C₆H₆O₅S

MW 190.17

InChIKey LTPDITOEDOAWRU-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.35

logP 1.4253

PSA 103.21

MR 40.3468

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.50571

PM7_Total_Energy_ev -2471.03277

PM7_Electronic_Energy_ev -11604.58555

PM7_Dipole_Debye 3.02258

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.516

PM7_LUMO_Energy_ev -0.854

PM7_COSMO_Area_square_ang 186.07

PM7_COSMO_Volue_cubic_ang 186.72

PM7_Electron_Affinity_ev 0.854

PM7_Ionization_Energy_ev 9.516

PM7_Energy_Gap_ev 8.662

PM7_Global_Hardness_ev 4.331

PM7_Global_Softness_ev 0.23089355806972986

PM7_Chemical_Potential_ev -5.185

PM7_Electronigativity_ev 5.185

PM7_Back_Donation_Energy_ev -1.08275

PM7_Electrophilicity_ev 3.1036971830985913

OPENEYE_Name 3,4-dihydroxybenzenesulfonic acid

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)/f/h9H

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:2,1,3,6,4,5,9,10,7,8,11,12/E:(9,10,11)/F:2,1,3,6,4,5,9,10,11,7,8,12/E:(10,11)/CRV:12.6/rA:18nCCCCCCOOOOOSHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s4;s5;;s6d7d8s11;s1;s2;s3;s9;s10;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;-1,3.0104,0;1,3.0104,0;0,-1,0;1.7328,-.0038,0;0,4.0104,0;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;-.433,4.2604,0;

Duplicates ChEBI27758

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27758.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27758.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27758.sdf

Formula	C₆H₆O₅S
MW	190.17
InChIKey	LTPDITOEDOAWRU-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.35
logP	1.4253
PSA	103.21
MR	40.3468
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.50571
PM7_Total_Energy_ev	-2471.03277
PM7_Electronic_Energy_ev	-11604.58555
PM7_Dipole_Debye	3.02258
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.516
PM7_LUMO_Energy_ev	-0.854
PM7_COSMO_Area_square_ang	186.07
PM7_COSMO_Volue_cubic_ang	186.72
PM7_Electron_Affinity_ev	0.854
PM7_Ionization_Energy_ev	9.516
PM7_Energy_Gap_ev	8.662
PM7_Global_Hardness_ev	4.331
PM7_Global_Softness_ev	0.23089355806972986
PM7_Chemical_Potential_ev	-5.185
PM7_Electronigativity_ev	5.185
PM7_Back_Donation_Energy_ev	-1.08275
PM7_Electrophilicity_ev	3.1036971830985913
OPENEYE_Name	3,4-dihydroxybenzenesulfonic acid
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)/f/h9H
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:2,1,3,6,4,5,9,10,7,8,11,12/E:(9,10,11)/F:2,1,3,6,4,5,9,10,11,7,8,12/E:(10,11)/CRV:12.6/rA:18nCCCCCCOOOOOSHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s4;s5;;s6d7d8s11;s1;s2;s3;s9;s10;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;-1,3.0104,0;1,3.0104,0;0,-1,0;1.7328,-.0038,0;0,4.0104,0;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;-.433,4.2604,0;
Duplicates	ChEBI27758
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27758.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27758.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27758.sdf