CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198374 (2541299)

Formula C₂₂H₁₈O₁₀

MW 442.38

InChIKey AERRQWVEIKSWPF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 10

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -0.35

logP 2.5276

PSA 177.14

MR 110.041

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -342.34365

PM7_Total_Energy_ev -5897.36579

PM7_Electronic_Energy_ev -48410.91817

PM7_Dipole_Debye 5.59646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.144

PM7_LUMO_Energy_ev -0.752

PM7_COSMO_Area_square_ang 396.94

PM7_COSMO_Volue_cubic_ang 471.81

PM7_Electron_Affinity_ev 0.752

PM7_Ionization_Energy_ev 9.144

PM7_Energy_Gap_ev 8.392

PM7_Global_Hardness_ev 4.196

PM7_Global_Softness_ev 0.23832221163012393

PM7_Chemical_Potential_ev -4.948

PM7_Electronigativity_ev 4.948

PM7_Back_Donation_Energy_ev -1.049

PM7_Electrophilicity_ev 2.917386081982841

OPENEYE_Name [(2~{S},3~{R})-5-hydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] 3,4,5-trihydroxybenzoate

SMILES c1cc2c(c(c1)O)CC(C(O2)c3cc(c(c(c3)O)O)O)OC(=O)c4cc(c(c(c4)O)O)O

Canonical_SMILES O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1Cc2c(O)cccc2O[C@H]1c1cc(O)c(c(c1)O)O

InChI 1/C22H18O10/c23-12-2-1-3-17-11(12)8-18(21(31-17)9-4-13(24)19(28)14(25)5-9)32-22(30)10-6-15(26)20(29)16(27)7-10/h1-7,18,21,23-29H,8H2

InChI_3D 1S/C22H18O10/c23-12-2-1-3-17-11(12)8-18(21(31-17)9-4-13(24)19(28)14(25)5-9)32-22(30)10-6-15(26)20(29)16(27)7-10/h1-7,18,21,23-29H,8H2/t18-,21+/m1/s1

AuxInfo 1/0/N:1,3,2,6,7,4,5,20,9,8,10,12,15,16,13,14,11,22,18,17,21,19,25,28,29,26,27,31,30,23,24,32/E:(4,5)(6,7)(13,14)(15,16)(24,25)(26,27)/rA:50cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4s5;d6s7;;s2d10;d3s10;s4;d5;s6;d7;d13s14;d15s16;s8;s10;s9;s20s21;d19;s11s21;s12;s13;s14;s15;s16;s17;s18;s19s22;s1;s2;s3;s4;s5;s6;s7;s20;s20;s21;s22;s25;s26;s27;s28;s29;s30;s31;/rC:0,1.0057,0;.868,1.5138,0;;7.1678,.6404,0;7.4653,-1.0689,0;3.179,2.7081,0;4.8077,2.1103,0;6.8265,-.2995,0;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;.868,-.4978,0;8.1582,.8128,0;8.4557,-.8965,0;3.5253,3.6518,0;5.1541,3.054,0;8.8071,.0452,0;4.5146,3.8295,0;5.8413,-.471,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;5.4972,-1.4099,0;2.6052,1.5109,0;.8675,-1.4978,0;8.4995,1.7527,0;9.0945,-1.6659,0;2.8823,4.4176,0;6.1398,3.2221,0;9.7923,.2167,0;4.8591,4.7682,0;5.2002,.2965,0;-.4338,1.2544,0;.8678,2.0138,0;-.4327,-.2506,0;6.8467,1.0237,0;7.2926,-1.5381,0;2.6865,2.6219,0;5.1275,1.726,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;1.3004,-1.748,0;8.1778,2.1355,0;9.5873,-1.5816,0;2.3899,4.3307,0;6.3135,3.6909,0;9.9643,.6861,0;4.5388,5.1521,0;

Duplicates CHEMBL5198374

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198374.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198374.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198374.sdf

Formula	C₂₂H₁₈O₁₀
MW	442.38
InChIKey	AERRQWVEIKSWPF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	10
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-0.35
logP	2.5276
PSA	177.14
MR	110.041
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-342.34365
PM7_Total_Energy_ev	-5897.36579
PM7_Electronic_Energy_ev	-48410.91817
PM7_Dipole_Debye	5.59646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.144
PM7_LUMO_Energy_ev	-0.752
PM7_COSMO_Area_square_ang	396.94
PM7_COSMO_Volue_cubic_ang	471.81
PM7_Electron_Affinity_ev	0.752
PM7_Ionization_Energy_ev	9.144
PM7_Energy_Gap_ev	8.392
PM7_Global_Hardness_ev	4.196
PM7_Global_Softness_ev	0.23832221163012393
PM7_Chemical_Potential_ev	-4.948
PM7_Electronigativity_ev	4.948
PM7_Back_Donation_Energy_ev	-1.049
PM7_Electrophilicity_ev	2.917386081982841
OPENEYE_Name	[(2~{S},3~{R})-5-hydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] 3,4,5-trihydroxybenzoate
SMILES	c1cc2c(c(c1)O)CC(C(O2)c3cc(c(c(c3)O)O)O)OC(=O)c4cc(c(c(c4)O)O)O
Canonical_SMILES	O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1Cc2c(O)cccc2O[C@H]1c1cc(O)c(c(c1)O)O
InChI	1/C22H18O10/c23-12-2-1-3-17-11(12)8-18(21(31-17)9-4-13(24)19(28)14(25)5-9)32-22(30)10-6-15(26)20(29)16(27)7-10/h1-7,18,21,23-29H,8H2
InChI_3D	1S/C22H18O10/c23-12-2-1-3-17-11(12)8-18(21(31-17)9-4-13(24)19(28)14(25)5-9)32-22(30)10-6-15(26)20(29)16(27)7-10/h1-7,18,21,23-29H,8H2/t18-,21+/m1/s1
AuxInfo	1/0/N:1,3,2,6,7,4,5,20,9,8,10,12,15,16,13,14,11,22,18,17,21,19,25,28,29,26,27,31,30,23,24,32/E:(4,5)(6,7)(13,14)(15,16)(24,25)(26,27)/rA:50cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4s5;d6s7;;s2d10;d3s10;s4;d5;s6;d7;d13s14;d15s16;s8;s10;s9;s20s21;d19;s11s21;s12;s13;s14;s15;s16;s17;s18;s19s22;s1;s2;s3;s4;s5;s6;s7;s20;s20;s21;s22;s25;s26;s27;s28;s29;s30;s31;/rC:0,1.0057,0;.868,1.5138,0;;7.1678,.6404,0;7.4653,-1.0689,0;3.179,2.7081,0;4.8077,2.1103,0;6.8265,-.2995,0;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;.868,-.4978,0;8.1582,.8128,0;8.4557,-.8965,0;3.5253,3.6518,0;5.1541,3.054,0;8.8071,.0452,0;4.5146,3.8295,0;5.8413,-.471,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;5.4972,-1.4099,0;2.6052,1.5109,0;.8675,-1.4978,0;8.4995,1.7527,0;9.0945,-1.6659,0;2.8823,4.4176,0;6.1398,3.2221,0;9.7923,.2167,0;4.8591,4.7682,0;5.2002,.2965,0;-.4338,1.2544,0;.8678,2.0138,0;-.4327,-.2506,0;6.8467,1.0237,0;7.2926,-1.5381,0;2.6865,2.6219,0;5.1275,1.726,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;1.3004,-1.748,0;8.1778,2.1355,0;9.5873,-1.5816,0;2.3899,4.3307,0;6.3135,3.6909,0;9.9643,.6861,0;4.5388,5.1521,0;
Duplicates	CHEMBL5198374
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198374.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198374.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198374.sdf