CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30899 (8994)

Formula C₁₀H₆O₆S₂

MW 286.27

InChIKey VILFVXYKHXVYAB-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 -246.75186

PM7_Total_Energy_ev -3436.62875

PM7_Electronic_Energy_ev -19278.57112

PM7_Dipole_Debye 6.81271

PM7_Point_Group C2

PM7_HOMO_Energy_ev -3.127

PM7_LUMO_Energy_ev 4.829

PM7_COSMO_Area_square_ang 254.73

PM7_COSMO_Volue_cubic_ang 273.47

PM7_Electron_Affinity_ev -4.829

PM7_Ionization_Energy_ev 3.127

PM7_Energy_Gap_ev 7.956

PM7_Global_Hardness_ev 3.978

PM7_Global_Softness_ev 0.2513826043237808

PM7_Chemical_Potential_ev 0.851

PM7_Electronigativity_ev -0.851

PM7_Back_Donation_Energy_ev -0.9945

PM7_Electrophilicity_ev 0.0910257667169432

OPENEYE_Name naphthalene-2,7-disulfonate

SMILES c1cc(cc2c1ccc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-]

Canonical_SMILES OS(=O)(=O)c1ccc2c(c1)cc(cc2)S(=O)(=O)O

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

InChI_3D 1S/C10H8O6S2/c11-17(12,13)9-3-1-7-2-4-10(18(14,15)16)6-8(7)5-9/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)(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;;;s1s2;s5s6d7;s3d5;s4d6;;;;;;;s9s11d13d14;s10s12d15d16;s1;s2;s3;s4;s5;s6;/rC:.8679,-.4978,0;2.6038,-.4989,0;;3.4748,.0022,0;.8679,1.5135,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;3.4735,1.0079,0;-1.7349,2.0007,0;5.2053,2.0084,0;-1.365,.6357,0;-.37,2.3707,0;3.8392,2.374,0;4.8396,.6422,0;-.8675,1.5032,0;4.3394,1.5081,0;.8677,-.9978,0;2.6037,-.9989,0;-.4327,-.2506,0;3.9078,-.2479,0;.8679,2.0135,0;2.5999,2.0124,0;

Duplicates ChEBI30899

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30899.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30899.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30899.sdf

Formula	C₁₀H₆O₆S₂
MW	286.27
InChIKey	VILFVXYKHXVYAB-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	-246.75186
PM7_Total_Energy_ev	-3436.62875
PM7_Electronic_Energy_ev	-19278.57112
PM7_Dipole_Debye	6.81271
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-3.127
PM7_LUMO_Energy_ev	4.829
PM7_COSMO_Area_square_ang	254.73
PM7_COSMO_Volue_cubic_ang	273.47
PM7_Electron_Affinity_ev	-4.829
PM7_Ionization_Energy_ev	3.127
PM7_Energy_Gap_ev	7.956
PM7_Global_Hardness_ev	3.978
PM7_Global_Softness_ev	0.2513826043237808
PM7_Chemical_Potential_ev	0.851
PM7_Electronigativity_ev	-0.851
PM7_Back_Donation_Energy_ev	-0.9945
PM7_Electrophilicity_ev	0.0910257667169432
OPENEYE_Name	naphthalene-2,7-disulfonate
SMILES	c1cc(cc2c1ccc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-]
Canonical_SMILES	OS(=O)(=O)c1ccc2c(c1)cc(cc2)S(=O)(=O)O
InChI	1/C10H8O6S2/c11-17(12,13)9-3-1-7-2-4-10(18(14,15)16)6-8(7)5-9/h1-6H,(H,11,12,13)(H,14,15,16)/p-2/fC10H6O6S2/q-2
InChI_3D	1S/C10H8O6S2/c11-17(12,13)9-3-1-7-2-4-10(18(14,15)16)6-8(7)5-9/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)(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;;;s1s2;s5s6d7;s3d5;s4d6;;;;;;;s9s11d13d14;s10s12d15d16;s1;s2;s3;s4;s5;s6;/rC:.8679,-.4978,0;2.6038,-.4989,0;;3.4748,.0022,0;.8679,1.5135,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;3.4735,1.0079,0;-1.7349,2.0007,0;5.2053,2.0084,0;-1.365,.6357,0;-.37,2.3707,0;3.8392,2.374,0;4.8396,.6422,0;-.8675,1.5032,0;4.3394,1.5081,0;.8677,-.9978,0;2.6037,-.9989,0;-.4327,-.2506,0;3.9078,-.2479,0;.8679,2.0135,0;2.5999,2.0124,0;
Duplicates	ChEBI30899
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30899.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30899.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30899.sdf