CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193860 (107185)

Formula C₆H₆O₈S₂

MW 270.23

InChIKey XXAXVMUWHZHZMJ-ULJANMDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.77

logP 1.7528

PSA 165.96

MR 50.2056

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -306.26074

PM7_Total_Energy_ev -3533.76726

PM7_Electronic_Energy_ev -19041.13809

PM7_Dipole_Debye 5.50161

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.402

PM7_LUMO_Energy_ev -1.639

PM7_COSMO_Area_square_ang 228.18

PM7_COSMO_Volue_cubic_ang 240.14

PM7_Electron_Affinity_ev 1.639

PM7_Ionization_Energy_ev 10.402

PM7_Energy_Gap_ev 8.763

PM7_Global_Hardness_ev 4.3815

PM7_Global_Softness_ev 0.22823234052265207

PM7_Chemical_Potential_ev -6.0205

PM7_Electronigativity_ev 6.0205

PM7_Back_Donation_Energy_ev -1.095375

PM7_Electrophilicity_ev 4.136302664612575

OPENEYE_Name 4,5-dihydroxybenzene-1,3-disulfonic acid

SMILES c1c(c(c(cc1S(=O)(=O)O)S(=O)(=O)O)O)O

Canonical_SMILES Oc1cc(cc(c1O)S(=O)(=O)O)S(=O)(=O)O

InChI 1/C6H6O8S2/c7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14/h1-2,7-8H,(H,9,10,11)(H,12,13,14)/f/h9,12H

InChI_3D 1S/C6H6O8S2/c7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14/h1-2,7-8H,(H,9,10,11)(H,12,13,14)

AuxInfo 1/1/N:1,2,5,3,6,4,11,12,7,8,13,9,10,14,15,16/E:(9,10,11)(12,13,14)/F:1,2,5,3,6,4,11,12,13,7,8,14,9,10,15,16/E:(10,11)(13,14)/CRV:15.6,16.6/rA:22nCCCCCCOOOOOOOOSSHHHHHH/rB:;d1;s3;s1d2;s2d4;;;;;s3;s4;;;s5d7d8s13;s6d9d10s14;s1;s2;s11;s12;s13;s14;/rC:;.8675,1.5027,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.2341,.8615,0;1.2315,-.8691,0;-1,3.0104,0;1,3.0104,0;-1.7328,-.0038,0;-1.735,2.0001,0;2.5981,-.505,0;0,4.0104,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;1.3012,1.7514,0;-1.7321,-.5038,0;-2.1673,1.7489,0;3.0315,-.2556,0;-.433,4.2604,0;

Duplicates ChEBI193860

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193860.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193860.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193860.sdf

Formula	C₆H₆O₈S₂
MW	270.23
InChIKey	XXAXVMUWHZHZMJ-ULJANMDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.77
logP	1.7528
PSA	165.96
MR	50.2056
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-306.26074
PM7_Total_Energy_ev	-3533.76726
PM7_Electronic_Energy_ev	-19041.13809
PM7_Dipole_Debye	5.50161
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.402
PM7_LUMO_Energy_ev	-1.639
PM7_COSMO_Area_square_ang	228.18
PM7_COSMO_Volue_cubic_ang	240.14
PM7_Electron_Affinity_ev	1.639
PM7_Ionization_Energy_ev	10.402
PM7_Energy_Gap_ev	8.763
PM7_Global_Hardness_ev	4.3815
PM7_Global_Softness_ev	0.22823234052265207
PM7_Chemical_Potential_ev	-6.0205
PM7_Electronigativity_ev	6.0205
PM7_Back_Donation_Energy_ev	-1.095375
PM7_Electrophilicity_ev	4.136302664612575
OPENEYE_Name	4,5-dihydroxybenzene-1,3-disulfonic acid
SMILES	c1c(c(c(cc1S(=O)(=O)O)S(=O)(=O)O)O)O
Canonical_SMILES	Oc1cc(cc(c1O)S(=O)(=O)O)S(=O)(=O)O
InChI	1/C6H6O8S2/c7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14/h1-2,7-8H,(H,9,10,11)(H,12,13,14)/f/h9,12H
InChI_3D	1S/C6H6O8S2/c7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14/h1-2,7-8H,(H,9,10,11)(H,12,13,14)
AuxInfo	1/1/N:1,2,5,3,6,4,11,12,7,8,13,9,10,14,15,16/E:(9,10,11)(12,13,14)/F:1,2,5,3,6,4,11,12,13,7,8,14,9,10,15,16/E:(10,11)(13,14)/CRV:15.6,16.6/rA:22nCCCCCCOOOOOOOOSSHHHHHH/rB:;d1;s3;s1d2;s2d4;;;;;s3;s4;;;s5d7d8s13;s6d9d10s14;s1;s2;s11;s12;s13;s14;/rC:;.8675,1.5027,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.2341,.8615,0;1.2315,-.8691,0;-1,3.0104,0;1,3.0104,0;-1.7328,-.0038,0;-1.735,2.0001,0;2.5981,-.505,0;0,4.0104,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;1.3012,1.7514,0;-1.7321,-.5038,0;-2.1673,1.7489,0;3.0315,-.2556,0;-.433,4.2604,0;
Duplicates	ChEBI193860
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193860.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193860.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193860.sdf