CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190113 (2532289)

Formula C₂₂H₁₈O₁₀

MW 442.38

InChIKey PDCVCLIJNKVROW-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 -0.57

logP 2.5276

PSA 177.14

MR 110.041

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -346.94327

PM7_Total_Energy_ev -5897.61145

PM7_Electronic_Energy_ev -48034.4952

PM7_Dipole_Debye 2.92313

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.158

PM7_LUMO_Energy_ev -0.705

PM7_COSMO_Area_square_ang 400.05

PM7_COSMO_Volue_cubic_ang 474.7

PM7_Electron_Affinity_ev 0.705

PM7_Ionization_Energy_ev 9.158

PM7_Energy_Gap_ev 8.453

PM7_Global_Hardness_ev 4.2265

PM7_Global_Softness_ev 0.2366023896841358

PM7_Chemical_Potential_ev -4.9315

PM7_Electronigativity_ev 4.9315

PM7_Back_Donation_Energy_ev -1.056625

PM7_Electrophilicity_ev 2.877048651366379

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

SMILES c1cc(c(cc1C(=O)OC2Cc3c(cc(cc3O)O)OC2c4cc(c(c(c4)O)O)O)O)O

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

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

InChI_3D 1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)9-1-2-13(24)15(26)3-9)21(31-18(12)7-11)10-4-16(27)20(29)17(28)5-10/h1-7,19,21,23-29H,8H2/t19-,21+/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,7,6,20,8,9,16,10,12,17,13,14,15,11,22,18,21,19,29,25,30,26,27,28,31,23,24,32/E:(4,5)(16,17)(27,28)/rA:50cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s1d3;d4s5;;d6s10;s2;s3d12;s4;d5;s6d7;s7d10;d14s15;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:7.4687,-1.0661,0;8.4546,-.8989,0;7.1737,.6438,0;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,.0444,0;8.1632,.8205,0;3.5253,3.6518,0;5.1541,3.054,0;0,1.0057,0;.868,-.4978,0;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;9.7878,.2115,0;8.5087,1.759,0;2.8823,4.4176,0;6.1398,3.2221,0;-.8675,1.5031,0;.8675,-1.4978,0;4.8591,4.7683,0;5.2002,.2965,0;7.296,-1.5353,0;8.7741,-1.2836,0;6.8526,1.027,0;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;10.1067,-.1736,0;9.0014,1.844,0;2.3899,4.3307,0;6.3135,3.691,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.5388,5.1521,0;

Duplicates CHEMBL5190113

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190113.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190113.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190113.sdf

Formula	C₂₂H₁₈O₁₀
MW	442.38
InChIKey	PDCVCLIJNKVROW-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	-0.57
logP	2.5276
PSA	177.14
MR	110.041
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-346.94327
PM7_Total_Energy_ev	-5897.61145
PM7_Electronic_Energy_ev	-48034.4952
PM7_Dipole_Debye	2.92313
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.158
PM7_LUMO_Energy_ev	-0.705
PM7_COSMO_Area_square_ang	400.05
PM7_COSMO_Volue_cubic_ang	474.7
PM7_Electron_Affinity_ev	0.705
PM7_Ionization_Energy_ev	9.158
PM7_Energy_Gap_ev	8.453
PM7_Global_Hardness_ev	4.2265
PM7_Global_Softness_ev	0.2366023896841358
PM7_Chemical_Potential_ev	-4.9315
PM7_Electronigativity_ev	4.9315
PM7_Back_Donation_Energy_ev	-1.056625
PM7_Electrophilicity_ev	2.877048651366379
OPENEYE_Name	[(2~{S},3~{R})-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] 3,4-dihydroxybenzoate
SMILES	c1cc(c(cc1C(=O)OC2Cc3c(cc(cc3O)O)OC2c4cc(c(c(c4)O)O)O)O)O
Canonical_SMILES	Oc1cc(O)c2c(c1)O[C@H]([C@@H](C2)OC(=O)c1ccc(c(c1)O)O)c1cc(O)c(c(c1)O)O
InChI	1/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)9-1-2-13(24)15(26)3-9)21(31-18(12)7-11)10-4-16(27)20(29)17(28)5-10/h1-7,19,21,23-29H,8H2
InChI_3D	1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)9-1-2-13(24)15(26)3-9)21(31-18(12)7-11)10-4-16(27)20(29)17(28)5-10/h1-7,19,21,23-29H,8H2/t19-,21+/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,7,6,20,8,9,16,10,12,17,13,14,15,11,22,18,21,19,29,25,30,26,27,28,31,23,24,32/E:(4,5)(16,17)(27,28)/rA:50cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s1d3;d4s5;;d6s10;s2;s3d12;s4;d5;s6d7;s7d10;d14s15;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:7.4687,-1.0661,0;8.4546,-.8989,0;7.1737,.6438,0;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,.0444,0;8.1632,.8205,0;3.5253,3.6518,0;5.1541,3.054,0;0,1.0057,0;.868,-.4978,0;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;9.7878,.2115,0;8.5087,1.759,0;2.8823,4.4176,0;6.1398,3.2221,0;-.8675,1.5031,0;.8675,-1.4978,0;4.8591,4.7683,0;5.2002,.2965,0;7.296,-1.5353,0;8.7741,-1.2836,0;6.8526,1.027,0;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;10.1067,-.1736,0;9.0014,1.844,0;2.3899,4.3307,0;6.3135,3.691,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.5388,5.1521,0;
Duplicates	CHEMBL5190113
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190113.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190113.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190113.sdf