CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9607_m1 (4392)

Formula C₆H₄O₈S₂

MW 268.21

InChIKey XXAXVMUWHZHZMJ-VIZCHDKWNA-L

Entry_Date 2023-11-01

Net_Charge -2

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 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -4.1

logP 1.7528

PSA 165.96

MR 50.2056

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -349.07785

PM7_Total_Energy_ev -3508.93941

PM7_Electronic_Energy_ev -18404.24228

PM7_Dipole_Debye 6.20568

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -2.575

PM7_LUMO_Energy_ev 6.195

PM7_COSMO_Area_square_ang 223.38

PM7_COSMO_Volue_cubic_ang 234.39

PM7_Electron_Affinity_ev -6.195

PM7_Ionization_Energy_ev 2.575

PM7_Energy_Gap_ev 8.77

PM7_Global_Hardness_ev 4.385

PM7_Global_Softness_ev 0.22805017103762829

PM7_Chemical_Potential_ev 1.81

PM7_Electronigativity_ev -1.81

PM7_Back_Donation_Energy_ev -1.09625

PM7_Electrophilicity_ev 0.373557582668187

OPENEYE_Name 4,5-dihydroxybenzene-1,3-disulfonate

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)/p-2/fC6H4O8S2/q-2

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:1,2,5,3,6,4,13,14,7,9,10,8,11,12,15,16/E:(9,10,11)(12,13,14)/F:m/E:m/CRV:15.6,16.6/rA:20nCCCCCCO-O-OOOOOOSSHHHH/rB:;d1;s3;s1d2;s2d4;;;;;;;s3;s4;s5s7d9d10;s6s8d11d12;s1;s2;s13;s14;/rC:;.8675,1.5027,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.5981,-.505,0;0,4.0104,0;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;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;

Duplicates ChEBI9607_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9607_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9607_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9607_m1.sdf

Formula	C₆H₄O₈S₂
MW	268.21
InChIKey	XXAXVMUWHZHZMJ-VIZCHDKWNA-L
Entry_Date	2023-11-01
Net_Charge	-2
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	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-4.1
logP	1.7528
PSA	165.96
MR	50.2056
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-349.07785
PM7_Total_Energy_ev	-3508.93941
PM7_Electronic_Energy_ev	-18404.24228
PM7_Dipole_Debye	6.20568
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-2.575
PM7_LUMO_Energy_ev	6.195
PM7_COSMO_Area_square_ang	223.38
PM7_COSMO_Volue_cubic_ang	234.39
PM7_Electron_Affinity_ev	-6.195
PM7_Ionization_Energy_ev	2.575
PM7_Energy_Gap_ev	8.77
PM7_Global_Hardness_ev	4.385
PM7_Global_Softness_ev	0.22805017103762829
PM7_Chemical_Potential_ev	1.81
PM7_Electronigativity_ev	-1.81
PM7_Back_Donation_Energy_ev	-1.09625
PM7_Electrophilicity_ev	0.373557582668187
OPENEYE_Name	4,5-dihydroxybenzene-1,3-disulfonate
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)/p-2/fC6H4O8S2/q-2
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:1,2,5,3,6,4,13,14,7,9,10,8,11,12,15,16/E:(9,10,11)(12,13,14)/F:m/E:m/CRV:15.6,16.6/rA:20nCCCCCCO-O-OOOOOOSSHHHH/rB:;d1;s3;s1d2;s2d4;;;;;;;s3;s4;s5s7d9d10;s6s8d11d12;s1;s2;s13;s14;/rC:;.8675,1.5027,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.5981,-.505,0;0,4.0104,0;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;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;
Duplicates	ChEBI9607_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9607_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9607_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9607_m1.sdf