CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI25475 (7496)

Formula C₁₀H₆O₆S₂

MW 286.27

InChIKey FITZJYAVATZPMJ-LVUKJUDNNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 26

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.84

logP 3.4948

PSA 125.5

MR 63.6656

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -247.78641

PM7_Total_Energy_ev -3436.67381

PM7_Electronic_Energy_ev -19222.54129

PM7_Dipole_Debye 0.15206

PM7_Point_Group C2

PM7_HOMO_Energy_ev -3.109

PM7_LUMO_Energy_ev 4.823

PM7_COSMO_Area_square_ang 254.52

PM7_COSMO_Volue_cubic_ang 272.97

PM7_Electron_Affinity_ev -4.823

PM7_Ionization_Energy_ev 3.109

PM7_Energy_Gap_ev 7.932

PM7_Global_Hardness_ev 3.966

PM7_Global_Softness_ev 0.2521432173474534

PM7_Chemical_Potential_ev 0.857

PM7_Electronigativity_ev -0.857

PM7_Back_Donation_Energy_ev -0.9915

PM7_Electrophilicity_ev 0.09259316691880988

OPENEYE_Name naphthalene-2,6-disulfonate

SMILES c1cc(cc2c1cc(cc2)S(=O)(=O)[O-])S(=O)(=O)[O-]

Canonical_SMILES OS(=O)(=O)c1ccc2c(c1)ccc(c2)S(=O)(=O)O

InChI 1/C10H8O6S2/c11-17(12,13)9-3-1-7-5-10(18(14,15)16)4-2-8(7)6-9/h1-6H,(H,11,12,13)(H,14,15,16)/p-2/fC10H6O6S2/q-2

InChI_3D 1S/C10H8O6S2/c11-17(12,13)9-3-1-7-5-10(18(14,15)16)4-2-8(7)6-9/h1-6H,(H,11,12,13)(H,14,15,16)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,13,14,12,15,16,17,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)/gE:(1,2)/F:m/E:m/CRV:17.6,18.6/rA:24nCCCCCCCCCCO-O-OOOOSSHHHHHH/rB:;d1;d2;;;s1s5;s2s6d7;s3d6;s4d5;;;;;;;s9s11d13d14;s10s12d15d16;s1;s2;s3;s4;s5;s6;/rC:.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;2.6012,1.5124,0;.8679,-.4978,0;1.7358,1.0057,0;1.7371,0,0;;3.4735,1.0079,0;-1.7306,-1.0025,0;5.2053,2.0084,0;-.3641,-1.3665,0;-1.3665,.3641,0;3.8392,2.374,0;4.8396,.6422,0;-.8653,-.5012,0;4.3394,1.5081,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;2.5999,2.0124,0;.8677,-.9978,0;

Duplicates ChEBI25475

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025250-0000025499/ChEBI25475.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025250-0000025499/ChEBI25475.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025250-0000025499/ChEBI25475.sdf

Formula	C₁₀H₆O₆S₂
MW	286.27
InChIKey	FITZJYAVATZPMJ-LVUKJUDNNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	26
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.84
logP	3.4948
PSA	125.5
MR	63.6656
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-247.78641
PM7_Total_Energy_ev	-3436.67381
PM7_Electronic_Energy_ev	-19222.54129
PM7_Dipole_Debye	0.15206
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-3.109
PM7_LUMO_Energy_ev	4.823
PM7_COSMO_Area_square_ang	254.52
PM7_COSMO_Volue_cubic_ang	272.97
PM7_Electron_Affinity_ev	-4.823
PM7_Ionization_Energy_ev	3.109
PM7_Energy_Gap_ev	7.932
PM7_Global_Hardness_ev	3.966
PM7_Global_Softness_ev	0.2521432173474534
PM7_Chemical_Potential_ev	0.857
PM7_Electronigativity_ev	-0.857
PM7_Back_Donation_Energy_ev	-0.9915
PM7_Electrophilicity_ev	0.09259316691880988
OPENEYE_Name	naphthalene-2,6-disulfonate
SMILES	c1cc(cc2c1cc(cc2)S(=O)(=O)[O-])S(=O)(=O)[O-]
Canonical_SMILES	OS(=O)(=O)c1ccc2c(c1)ccc(c2)S(=O)(=O)O
InChI	1/C10H8O6S2/c11-17(12,13)9-3-1-7-5-10(18(14,15)16)4-2-8(7)6-9/h1-6H,(H,11,12,13)(H,14,15,16)/p-2/fC10H6O6S2/q-2
InChI_3D	1S/C10H8O6S2/c11-17(12,13)9-3-1-7-5-10(18(14,15)16)4-2-8(7)6-9/h1-6H,(H,11,12,13)(H,14,15,16)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,13,14,12,15,16,17,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)/gE:(1,2)/F:m/E:m/CRV:17.6,18.6/rA:24nCCCCCCCCCCO-O-OOOOSSHHHHHH/rB:;d1;d2;;;s1s5;s2s6d7;s3d6;s4d5;;;;;;;s9s11d13d14;s10s12d15d16;s1;s2;s3;s4;s5;s6;/rC:.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;2.6012,1.5124,0;.8679,-.4978,0;1.7358,1.0057,0;1.7371,0,0;;3.4735,1.0079,0;-1.7306,-1.0025,0;5.2053,2.0084,0;-.3641,-1.3665,0;-1.3665,.3641,0;3.8392,2.374,0;4.8396,.6422,0;-.8653,-.5012,0;4.3394,1.5081,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;2.5999,2.0124,0;.8677,-.9978,0;
Duplicates	ChEBI25475
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025250-0000025499/ChEBI25475.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025250-0000025499/ChEBI25475.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025250-0000025499/ChEBI25475.sdf