CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1751 (393)

Formula C₁₀H₈O₈S₂

MW 320.29

InChIKey HLVXFWDLRHCZEI-JHVZOGCYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 29

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 -1.95

logP 2.906

PSA 165.96

MR 67.7116

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -289.59687

PM7_Total_Energy_ev -4052.1089

PM7_Electronic_Energy_ev -24391.4717

PM7_Dipole_Debye 2.1737

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.175

PM7_LUMO_Energy_ev -1.581

PM7_COSMO_Area_square_ang 276.78

PM7_COSMO_Volue_cubic_ang 299.61

PM7_Electron_Affinity_ev 1.581

PM7_Ionization_Energy_ev 9.175

PM7_Energy_Gap_ev 7.594

PM7_Global_Hardness_ev 3.797

PM7_Global_Softness_ev 0.2633658151171978

PM7_Chemical_Potential_ev -5.378

PM7_Electronigativity_ev 5.378

PM7_Back_Donation_Energy_ev -0.94925

PM7_Electrophilicity_ev 3.808649460100079

OPENEYE_Name 4,5-dihydroxynaphthalene-2,7-disulfonic acid

SMILES c1c2cc(cc(c2c(cc1S(=O)(=O)O)O)O)S(=O)(=O)O

Canonical_SMILES Oc1cc(cc2c1c(O)cc(c2)S(=O)(=O)O)S(=O)(=O)O

InChI 1/C10H8O8S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,11-12H,(H,13,14,15)(H,16,17,18)/f/h13,16H

InChI_3D 1S/C10H8O8S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,11-12H,(H,13,14,15)(H,16,17,18)

AuxInfo 1/1/N:1,2,3,4,5,9,10,7,8,6,15,16,11,12,17,13,14,18,19,20/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14,15,16,17,18)(19,20)/gE:(1,2)/F:1,2,3,4,5,9,10,7,8,6,15,16,17,11,12,18,13,14,19,20/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,16)(14,15,17,18)(19,20)/CRV:19.6,20.6/rA:28nCCCCCCCCCCOOOOOOOOSSHHHHHHHH/rB:;;;d1s2;s5;s3d6;d4s6;s1d3;d2s4;;;;;s7;s8;;;s9d11d12s17;s10d13d14s18;s1;s2;s3;s4;s15;s16;s17;s18;/rC:.8679,1.5135,0;2.6012,1.5124,0;;3.4748,.0022,0;1.7358,1.0057,0;1.7371,0,0;.8679,-.4978,0;2.6038,-.4989,0;0,1.0057,0;3.4735,1.0079,0;-1.365,.6357,0;-.37,2.3707,0;3.8392,2.374,0;4.8396,.6422,0;.8676,-1.4978,0;2.6037,-1.4989,0;-1.7349,2.0007,0;5.2053,2.0084,0;-.8675,1.5032,0;4.3394,1.5081,0;.8679,2.0135,0;2.5999,2.0124,0;-.4327,-.2506,0;3.9078,-.2479,0;1.3005,-1.7479,0;3.0367,-1.749,0;-2.1672,1.7494,0;5.2051,2.5084,0;

Duplicates ChEBI1751

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1751.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1751.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1751.sdf

Formula	C₁₀H₈O₈S₂
MW	320.29
InChIKey	HLVXFWDLRHCZEI-JHVZOGCYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	29
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	-1.95
logP	2.906
PSA	165.96
MR	67.7116
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-289.59687
PM7_Total_Energy_ev	-4052.1089
PM7_Electronic_Energy_ev	-24391.4717
PM7_Dipole_Debye	2.1737
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.175
PM7_LUMO_Energy_ev	-1.581
PM7_COSMO_Area_square_ang	276.78
PM7_COSMO_Volue_cubic_ang	299.61
PM7_Electron_Affinity_ev	1.581
PM7_Ionization_Energy_ev	9.175
PM7_Energy_Gap_ev	7.594
PM7_Global_Hardness_ev	3.797
PM7_Global_Softness_ev	0.2633658151171978
PM7_Chemical_Potential_ev	-5.378
PM7_Electronigativity_ev	5.378
PM7_Back_Donation_Energy_ev	-0.94925
PM7_Electrophilicity_ev	3.808649460100079
OPENEYE_Name	4,5-dihydroxynaphthalene-2,7-disulfonic acid
SMILES	c1c2cc(cc(c2c(cc1S(=O)(=O)O)O)O)S(=O)(=O)O
Canonical_SMILES	Oc1cc(cc2c1c(O)cc(c2)S(=O)(=O)O)S(=O)(=O)O
InChI	1/C10H8O8S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,11-12H,(H,13,14,15)(H,16,17,18)/f/h13,16H
InChI_3D	1S/C10H8O8S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,11-12H,(H,13,14,15)(H,16,17,18)
AuxInfo	1/1/N:1,2,3,4,5,9,10,7,8,6,15,16,11,12,17,13,14,18,19,20/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14,15,16,17,18)(19,20)/gE:(1,2)/F:1,2,3,4,5,9,10,7,8,6,15,16,17,11,12,18,13,14,19,20/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,16)(14,15,17,18)(19,20)/CRV:19.6,20.6/rA:28nCCCCCCCCCCOOOOOOOOSSHHHHHHHH/rB:;;;d1s2;s5;s3d6;d4s6;s1d3;d2s4;;;;;s7;s8;;;s9d11d12s17;s10d13d14s18;s1;s2;s3;s4;s15;s16;s17;s18;/rC:.8679,1.5135,0;2.6012,1.5124,0;;3.4748,.0022,0;1.7358,1.0057,0;1.7371,0,0;.8679,-.4978,0;2.6038,-.4989,0;0,1.0057,0;3.4735,1.0079,0;-1.365,.6357,0;-.37,2.3707,0;3.8392,2.374,0;4.8396,.6422,0;.8676,-1.4978,0;2.6037,-1.4989,0;-1.7349,2.0007,0;5.2053,2.0084,0;-.8675,1.5032,0;4.3394,1.5081,0;.8679,2.0135,0;2.5999,2.0124,0;-.4327,-.2506,0;3.9078,-.2479,0;1.3005,-1.7479,0;3.0367,-1.749,0;-2.1672,1.7494,0;5.2051,2.5084,0;
Duplicates	ChEBI1751
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1751.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1751.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1751.sdf