CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198124 (2541028)

Formula C₁₉H₁₂O₆

MW 336.3

InChIKey UXZVNRHQXDMMGC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.74

logP 1.9869

PSA 115.06

MR 89.838

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.21607

PM7_Total_Energy_ev -4265.69451

PM7_Electronic_Energy_ev -31397.05528

PM7_Dipole_Debye 1.90767

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.073

PM7_LUMO_Energy_ev -1.208

PM7_COSMO_Area_square_ang 309.13

PM7_COSMO_Volue_cubic_ang 365.1

PM7_Electron_Affinity_ev 1.208

PM7_Ionization_Energy_ev 9.073

PM7_Energy_Gap_ev 7.865

PM7_Global_Hardness_ev 3.9325

PM7_Global_Softness_ev 0.25429116338207247

PM7_Chemical_Potential_ev -5.1405

PM7_Electronigativity_ev 5.1405

PM7_Back_Donation_Energy_ev -0.983125

PM7_Electrophilicity_ev 3.359788970120788

OPENEYE_Name 6,6',7,7'-tetrahydroxy-1,1'-spirobi[naphthalene]-2,2'-dione

SMILES c1c2c(cc(c1O)O)C3(c4cc(c(cc4C=CC3=O)O)O)C(=O)C=C2

Canonical_SMILES O=C1C=Cc2c([C@]31C(=O)C=Cc1c3cc(O)c(c1)O)cc(c(c2)O)O

InChI 1/C19H12O6/c20-13-5-9-1-3-17(24)19(11(9)7-15(13)22)12-8-16(23)14(21)6-10(12)2-4-18(19)25/h1-8,20-23H

InChI_3D 1S/C19H12O6/c20-13-5-9-1-3-17(24)19(11(9)7-15(13)22)12-8-16(23)14(21)6-10(12)2-4-18(19)25/h1-8,20-23H

AuxInfo 1/0/N:13,14,15,16,1,2,3,4,5,6,7,8,9,10,11,12,17,18,19,22,23,24,25,20,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)(24,25)/rA:37nCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:;;;d1;d2;d3s5;d4s6;s1;s2;s3d9;s4d10;s5;s6;d13;d14;s15;s16;s7s8s17s18;d17;d18;s9;s10;s11;s12;s1;s2;s3;s4;s13;s14;s15;s16;s22;s23;s24;s25;/rC:;2,-3.4641,0;1,-1.7321,0;1,-1.7321,0;-.5,-.866,0;1,-3.4641,0;0,-1.7321,0;.5,-2.5981,0;1,0,0;2.5,-2.5981,0;1.5,-.866,0;2,-1.7321,0;-1.5,-.866,0;.5,-4.3301,0;-2,-1.7321,0;-.5,-4.3301,0;-1.5,-2.5981,0;-1,-3.4641,0;-.5,-2.5981,0;-2,-3.4641,0;-2,-3.4641,0;1.5,.866,0;3.5,-2.5981,0;2.5,-.866,0;2.875,-.2165,0;-.25,.433,0;2.25,-3.8971,0;1.25,-2.1651,0;.75,-1.299,0;-1.75,-.433,0;.75,-4.7631,0;-2.5,-1.732,0;-.75,-4.7631,0;1.25,1.299,0;3.75,-2.1651,0;2.75,-1.299,0;2.625,.2165,0;

Duplicates CHEMBL5198124

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198124.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198124.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198124.sdf

Formula	C₁₉H₁₂O₆
MW	336.3
InChIKey	UXZVNRHQXDMMGC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.74
logP	1.9869
PSA	115.06
MR	89.838
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.21607
PM7_Total_Energy_ev	-4265.69451
PM7_Electronic_Energy_ev	-31397.05528
PM7_Dipole_Debye	1.90767
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.073
PM7_LUMO_Energy_ev	-1.208
PM7_COSMO_Area_square_ang	309.13
PM7_COSMO_Volue_cubic_ang	365.1
PM7_Electron_Affinity_ev	1.208
PM7_Ionization_Energy_ev	9.073
PM7_Energy_Gap_ev	7.865
PM7_Global_Hardness_ev	3.9325
PM7_Global_Softness_ev	0.25429116338207247
PM7_Chemical_Potential_ev	-5.1405
PM7_Electronigativity_ev	5.1405
PM7_Back_Donation_Energy_ev	-0.983125
PM7_Electrophilicity_ev	3.359788970120788
OPENEYE_Name	6,6',7,7'-tetrahydroxy-1,1'-spirobi[naphthalene]-2,2'-dione
SMILES	c1c2c(cc(c1O)O)C3(c4cc(c(cc4C=CC3=O)O)O)C(=O)C=C2
Canonical_SMILES	O=C1C=Cc2c([C@]31C(=O)C=Cc1c3cc(O)c(c1)O)cc(c(c2)O)O
InChI	1/C19H12O6/c20-13-5-9-1-3-17(24)19(11(9)7-15(13)22)12-8-16(23)14(21)6-10(12)2-4-18(19)25/h1-8,20-23H
InChI_3D	1S/C19H12O6/c20-13-5-9-1-3-17(24)19(11(9)7-15(13)22)12-8-16(23)14(21)6-10(12)2-4-18(19)25/h1-8,20-23H
AuxInfo	1/0/N:13,14,15,16,1,2,3,4,5,6,7,8,9,10,11,12,17,18,19,22,23,24,25,20,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)(24,25)/rA:37nCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:;;;d1;d2;d3s5;d4s6;s1;s2;s3d9;s4d10;s5;s6;d13;d14;s15;s16;s7s8s17s18;d17;d18;s9;s10;s11;s12;s1;s2;s3;s4;s13;s14;s15;s16;s22;s23;s24;s25;/rC:;2,-3.4641,0;1,-1.7321,0;1,-1.7321,0;-.5,-.866,0;1,-3.4641,0;0,-1.7321,0;.5,-2.5981,0;1,0,0;2.5,-2.5981,0;1.5,-.866,0;2,-1.7321,0;-1.5,-.866,0;.5,-4.3301,0;-2,-1.7321,0;-.5,-4.3301,0;-1.5,-2.5981,0;-1,-3.4641,0;-.5,-2.5981,0;-2,-3.4641,0;-2,-3.4641,0;1.5,.866,0;3.5,-2.5981,0;2.5,-.866,0;2.875,-.2165,0;-.25,.433,0;2.25,-3.8971,0;1.25,-2.1651,0;.75,-1.299,0;-1.75,-.433,0;.75,-4.7631,0;-2.5,-1.732,0;-.75,-4.7631,0;1.25,1.299,0;3.75,-2.1651,0;2.75,-1.299,0;2.625,.2165,0;
Duplicates	CHEMBL5198124
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198124.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198124.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198124.sdf