CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196245 (2539011)

Formula C₂₂H₁₈O₁₁

MW 458.38

InChIKey ZJONSYFOVDKINV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 11

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -0.9

logP 2.2332

PSA 197.37

MR 112.064

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -387.72565

PM7_Total_Energy_ev -6192.86032

PM7_Electronic_Energy_ev -51484.91863

PM7_Dipole_Debye 1.78897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.998

PM7_LUMO_Energy_ev -0.701

PM7_COSMO_Area_square_ang 400.86

PM7_COSMO_Volue_cubic_ang 483.28

PM7_Electron_Affinity_ev 0.701

PM7_Ionization_Energy_ev 8.998

PM7_Energy_Gap_ev 8.297

PM7_Global_Hardness_ev 4.1485

PM7_Global_Softness_ev 0.2410509822827528

PM7_Chemical_Potential_ev -4.8495

PM7_Electronigativity_ev 4.8495

PM7_Back_Donation_Energy_ev -1.037125

PM7_Electrophilicity_ev 2.8344763468723637

OPENEYE_Name [(2~{S},3~{R})-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] 2,3,4-trihydroxybenzoate

SMILES c1cc(c(c(c1C(=O)OC2Cc3c(cc(cc3O)O)OC2c4cc(c(c(c4)O)O)O)O)O)O

Canonical_SMILES Oc1cc(O)c2c(c1)O[C@H]([C@@H](C2)OC(=O)c1ccc(c(c1O)O)O)c1cc(O)c(c(c1)O)O

InChI 1/C22H18O11/c23-9-5-13(25)11-7-17(33-22(31)10-1-2-12(24)20(30)18(10)28)21(32-16(11)6-9)8-3-14(26)19(29)15(27)4-8/h1-6,17,21,23-30H,7H2

InChI_3D 1S/C22H18O11/c23-9-5-13(25)11-7-17(33-22(31)10-1-2-12(24)20(30)18(10)28)21(32-16(11)6-9)8-3-14(26)19(29)15(27)4-8/h1-6,17,21,23-30H,7H2/t17-,21+/m1/s1

AuxInfo 1/0/N:1,2,3,4,6,5,20,8,14,7,9,11,15,12,13,10,22,16,18,17,21,19,28,25,29,26,27,30,32,31,23,24,33/E:(3,4)(14,15)(26,27)/rA:51cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3s4;;d5s9;s2;s3;d4;s5d6;s6d9;d7;d11s16;d12s13;s7;s9;s8;s20s21;d19;s10s21;s11;s12;s13;s14;s15;s16;s17;s18;s19s22;s1;s2;s3;s4;s5;s6;s20;s20;s21;s22;s25;s26;s27;s28;s29;s30;s31;s32;/rC:7.1719,.6389,0;8.1564,.8147,0;3.179,2.7081,0;4.8077,2.1103,0;.868,1.5138,0;;6.8265,-.2995,0;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;8.8019,.0442,0;3.5253,3.6518,0;5.1541,3.054,0;0,1.0057,0;.868,-.4978,0;7.472,-1.0701,0;8.463,-.9021,0;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;9.7864,.22,0;2.8823,4.4176,0;6.1398,3.2221,0;-.8675,1.5031,0;.8675,-1.4978,0;7.1265,-2.0085,0;9.1052,-1.6686,0;4.8591,4.7683,0;5.2002,.2965,0;6.8508,1.0222,0;8.3271,1.2847,0;2.6865,2.6219,0;5.1275,1.726,0;.8678,2.0138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;9.9563,.6902,0;2.3899,4.3307,0;6.3135,3.691,0;-1.2998,1.2518,0;1.3004,-1.748,0;7.4465,-2.3927,0;9.5977,-1.5822,0;4.5388,5.1521,0;

Duplicates CHEMBL5196245

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196245.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196245.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196245.sdf

Formula	C₂₂H₁₈O₁₁
MW	458.38
InChIKey	ZJONSYFOVDKINV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	11
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-0.9
logP	2.2332
PSA	197.37
MR	112.064
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-387.72565
PM7_Total_Energy_ev	-6192.86032
PM7_Electronic_Energy_ev	-51484.91863
PM7_Dipole_Debye	1.78897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.998
PM7_LUMO_Energy_ev	-0.701
PM7_COSMO_Area_square_ang	400.86
PM7_COSMO_Volue_cubic_ang	483.28
PM7_Electron_Affinity_ev	0.701
PM7_Ionization_Energy_ev	8.998
PM7_Energy_Gap_ev	8.297
PM7_Global_Hardness_ev	4.1485
PM7_Global_Softness_ev	0.2410509822827528
PM7_Chemical_Potential_ev	-4.8495
PM7_Electronigativity_ev	4.8495
PM7_Back_Donation_Energy_ev	-1.037125
PM7_Electrophilicity_ev	2.8344763468723637
OPENEYE_Name	[(2~{S},3~{R})-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] 2,3,4-trihydroxybenzoate
SMILES	c1cc(c(c(c1C(=O)OC2Cc3c(cc(cc3O)O)OC2c4cc(c(c(c4)O)O)O)O)O)O
Canonical_SMILES	Oc1cc(O)c2c(c1)O[C@H]([C@@H](C2)OC(=O)c1ccc(c(c1O)O)O)c1cc(O)c(c(c1)O)O
InChI	1/C22H18O11/c23-9-5-13(25)11-7-17(33-22(31)10-1-2-12(24)20(30)18(10)28)21(32-16(11)6-9)8-3-14(26)19(29)15(27)4-8/h1-6,17,21,23-30H,7H2
InChI_3D	1S/C22H18O11/c23-9-5-13(25)11-7-17(33-22(31)10-1-2-12(24)20(30)18(10)28)21(32-16(11)6-9)8-3-14(26)19(29)15(27)4-8/h1-6,17,21,23-30H,7H2/t17-,21+/m1/s1
AuxInfo	1/0/N:1,2,3,4,6,5,20,8,14,7,9,11,15,12,13,10,22,16,18,17,21,19,28,25,29,26,27,30,32,31,23,24,33/E:(3,4)(14,15)(26,27)/rA:51cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3s4;;d5s9;s2;s3;d4;s5d6;s6d9;d7;d11s16;d12s13;s7;s9;s8;s20s21;d19;s10s21;s11;s12;s13;s14;s15;s16;s17;s18;s19s22;s1;s2;s3;s4;s5;s6;s20;s20;s21;s22;s25;s26;s27;s28;s29;s30;s31;s32;/rC:7.1719,.6389,0;8.1564,.8147,0;3.179,2.7081,0;4.8077,2.1103,0;.868,1.5138,0;;6.8265,-.2995,0;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;8.8019,.0442,0;3.5253,3.6518,0;5.1541,3.054,0;0,1.0057,0;.868,-.4978,0;7.472,-1.0701,0;8.463,-.9021,0;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;9.7864,.22,0;2.8823,4.4176,0;6.1398,3.2221,0;-.8675,1.5031,0;.8675,-1.4978,0;7.1265,-2.0085,0;9.1052,-1.6686,0;4.8591,4.7683,0;5.2002,.2965,0;6.8508,1.0222,0;8.3271,1.2847,0;2.6865,2.6219,0;5.1275,1.726,0;.8678,2.0138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;9.9563,.6902,0;2.3899,4.3307,0;6.3135,3.691,0;-1.2998,1.2518,0;1.3004,-1.748,0;7.4465,-2.3927,0;9.5977,-1.5822,0;4.5388,5.1521,0;
Duplicates	CHEMBL5196245
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196245.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196245.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196245.sdf