CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199516 (2542487)

Formula C₁₂H₆O₈

MW 278.17

InChIKey UXHISTVMLJLECY-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.28

logP 0.7218

PSA 141.34

MR 66.618

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.21878

PM7_Total_Energy_ev -3914.3247

PM7_Electronic_Energy_ev -23435.27061

PM7_Dipole_Debye 3.92754

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.786

PM7_LUMO_Energy_ev -2.401

PM7_COSMO_Area_square_ang 249.79

PM7_COSMO_Volue_cubic_ang 268.36

PM7_Electron_Affinity_ev 2.401

PM7_Ionization_Energy_ev 8.786

PM7_Energy_Gap_ev 6.385

PM7_Global_Hardness_ev 3.1925

PM7_Global_Softness_ev 0.31323414252153486

PM7_Chemical_Potential_ev -5.5935

PM7_Electronigativity_ev 5.5935

PM7_Back_Donation_Energy_ev -0.798125

PM7_Electrophilicity_ev 4.900116249021143

OPENEYE_Name 2,3,9,10-tetrahydroxypyrano[3,2-c]isochromene-6,8-dione

SMILES c1c2c(c3c(cc(c(o3)O)O)oc2=O)c(c(c1=O)O)O

Canonical_SMILES Oc1oc2c(cc1O)oc(=O)c1c2c(O)c(O)c(=O)c1

InChI 1/C12H6O8/c13-4-1-3-7(9(16)8(4)15)10-6(19-11(3)17)2-5(14)12(18)20-10/h1-2,14-16,18H

InChI_3D 1S/C12H6O8/c13-4-1-3-7(9(16)8(4)15)10-6(19-11(3)17)2-5(14)12(18)20-10/h1-2,14-16,18H

AuxInfo 1/0/N:1,2,3,11,7,5,4,9,8,6,12,10,13,17,19,18,14,20,16,15/rA:26nCCCCCCCCCCCCOOOOOOOOHHHHHH/rB:;d1;s3;d2;d4s5;s2;s4;d8;d7;s1s9;s3;d11;d12;s6s10;s5s12;s7;s8;s9;s10;s1;s2;s17;s18;s19;s20;/rC:4.5383,.8534,0;.5098,.866,0;3.5288,.8513,0;3.0202,-.024,0;1.5098,.8605,0;2.0078,-.0133,0;;3.5212,-.8973,0;4.5328,-.9029,0;.4981,-.8737,0;5.0414,-.0275,0;3.0288,1.7326,0;6.0414,-.0312,0;3.5324,2.5965,0;1.5058,-.8814,0;2.0203,1.7335,0;-1,.007,0;3.0176,-1.7612,0;5.0292,-1.771,0;-.0076,-1.7364,0;4.7889,1.2861,0;.2628,1.3007,0;-1.253,-.4243,0;3.2658,-2.1953,0;5.5292,-1.773,0;.2396,-2.1711,0;

Duplicates CHEMBL5199516

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199516.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199516.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199516.sdf

Formula	C₁₂H₆O₈
MW	278.17
InChIKey	UXHISTVMLJLECY-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.28
logP	0.7218
PSA	141.34
MR	66.618
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.21878
PM7_Total_Energy_ev	-3914.3247
PM7_Electronic_Energy_ev	-23435.27061
PM7_Dipole_Debye	3.92754
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.786
PM7_LUMO_Energy_ev	-2.401
PM7_COSMO_Area_square_ang	249.79
PM7_COSMO_Volue_cubic_ang	268.36
PM7_Electron_Affinity_ev	2.401
PM7_Ionization_Energy_ev	8.786
PM7_Energy_Gap_ev	6.385
PM7_Global_Hardness_ev	3.1925
PM7_Global_Softness_ev	0.31323414252153486
PM7_Chemical_Potential_ev	-5.5935
PM7_Electronigativity_ev	5.5935
PM7_Back_Donation_Energy_ev	-0.798125
PM7_Electrophilicity_ev	4.900116249021143
OPENEYE_Name	2,3,9,10-tetrahydroxypyrano[3,2-c]isochromene-6,8-dione
SMILES	c1c2c(c3c(cc(c(o3)O)O)oc2=O)c(c(c1=O)O)O
Canonical_SMILES	Oc1oc2c(cc1O)oc(=O)c1c2c(O)c(O)c(=O)c1
InChI	1/C12H6O8/c13-4-1-3-7(9(16)8(4)15)10-6(19-11(3)17)2-5(14)12(18)20-10/h1-2,14-16,18H
InChI_3D	1S/C12H6O8/c13-4-1-3-7(9(16)8(4)15)10-6(19-11(3)17)2-5(14)12(18)20-10/h1-2,14-16,18H
AuxInfo	1/0/N:1,2,3,11,7,5,4,9,8,6,12,10,13,17,19,18,14,20,16,15/rA:26nCCCCCCCCCCCCOOOOOOOOHHHHHH/rB:;d1;s3;d2;d4s5;s2;s4;d8;d7;s1s9;s3;d11;d12;s6s10;s5s12;s7;s8;s9;s10;s1;s2;s17;s18;s19;s20;/rC:4.5383,.8534,0;.5098,.866,0;3.5288,.8513,0;3.0202,-.024,0;1.5098,.8605,0;2.0078,-.0133,0;;3.5212,-.8973,0;4.5328,-.9029,0;.4981,-.8737,0;5.0414,-.0275,0;3.0288,1.7326,0;6.0414,-.0312,0;3.5324,2.5965,0;1.5058,-.8814,0;2.0203,1.7335,0;-1,.007,0;3.0176,-1.7612,0;5.0292,-1.771,0;-.0076,-1.7364,0;4.7889,1.2861,0;.2628,1.3007,0;-1.253,-.4243,0;3.2658,-2.1953,0;5.5292,-1.773,0;.2396,-2.1711,0;
Duplicates	CHEMBL5199516
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199516.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199516.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199516.sdf