CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108032 (8595)

Formula C₂₁H₁₈O₉

MW 414.37

InChIKey DZQBNDGXEFWXEK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.51

logP 0.7862

PSA 149.82

MR 102.994

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -295.77625

PM7_Total_Energy_ev -5478.86372

PM7_Electronic_Energy_ev -42830.58503

PM7_Dipole_Debye 6.3757

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.623

PM7_LUMO_Energy_ev -1.089

PM7_COSMO_Area_square_ang 386.73

PM7_COSMO_Volue_cubic_ang 437.54

PM7_Electron_Affinity_ev 1.089

PM7_Ionization_Energy_ev 9.623

PM7_Energy_Gap_ev 8.534

PM7_Global_Hardness_ev 4.267

PM7_Global_Softness_ev 0.23435669088352473

PM7_Chemical_Potential_ev -5.356

PM7_Electronigativity_ev 5.356

PM7_Back_Donation_Energy_ev -1.06675

PM7_Electrophilicity_ev 3.3614642606046403

OPENEYE_Name (11~{S},13~{R},14~{S},15~{S},16~{S})-9,14,15-trihydroxy-13-(hydroxymethyl)-5-(4-hydroxyphenyl)-4,12,17-trioxatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),2,5,8-tetraen-7-one

SMILES c1cc(ccc1c2cc(=O)c3c(o2)cc4c(c3O)C5C(O4)C(C(C(O5)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H]2[C@H]([C@H]([C@@H]1O)O)Oc1c2c(O)c2c(c1)oc(cc2=O)c1ccc(cc1)O

InChI 1/C21H18O9/c22-7-14-17(25)19(27)21-20(30-14)16-13(29-21)6-12-15(18(16)26)10(24)5-11(28-12)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-27H,7H2

InChI_3D 1S/C21H18O9/c22-7-14-17(25)19(27)21-20(30-14)16-13(29-21)6-12-15(18(16)26)10(24)5-11(28-12)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-27H,7H2/t14-,17-,19+,20+,21+/m1/s1

AuxInfo 1/0/N:1,2,3,4,13,5,21,6,11,15,14,9,10,20,7,8,19,12,18,16,17,30,26,22,29,27,28,23,24,25/E:(1,2)(3,4)/rA:48cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d5s7;s5d8;s3d4;d7s8;;s6d13;s7s13;s8;s16;s17;s18;s19;s20;d15;s9s14;s10s17;s16s20;s11;s12;s18;s19;s21;s1;s2;s3;s4;s5;s13;s16;s17;s18;s19;s20;s21;s21;s26;s27;s28;s29;s30;/rC:-1.7306,-.0064,0;-.8665,1.4981,0;-2.6023,.4942,0;-1.7382,1.9987,0;2.6115,.5047,0;-.8671,.498,0;1.7418,-1.0055,0;3.4762,-1.004,0;1.7424,.0018,0;3.4792,.0014,0;-2.6105,1.4993,0;2.6102,-1.5042,0;.0042,-1.0111,0;;.8754,-1.5086,0;5.2135,-1.0018,0;5.2154,.0036,0;6.0808,.5048,0;6.9498,.007,0;6.9528,-1.0022,0;7.552,-2.6464,0;.879,-2.5086,0;.8719,.5038,0;4.3407,.5126,0;6.0818,-1.5041,0;-3.4776,1.9974,0;2.6114,-2.5042,0;5.4365,1.2695,0;7.543,1.6534,0;7.8945,-3.5859,0;-1.7288,-.5064,0;-.4337,1.7484,0;-3.034,.242,0;-1.7378,2.4987,0;2.6118,1.0047,0;-.4277,-1.263,0;5.0842,-1.4848,0;4.7817,-.2453,0;6.4012,.8887,0;7.4425,-.0783,0;7.4451,-.9145,0;8.0218,-2.4752,0;7.0823,-2.8176,0;-3.9101,1.7464,0;3.0448,-2.7537,0;5.6065,1.7397,0;8.0351,1.7418,0;8.3869,-3.6726,0;

Duplicates CHEMBL108032

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108032.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108032.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108032.sdf

Formula	C₂₁H₁₈O₉
MW	414.37
InChIKey	DZQBNDGXEFWXEK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.51
logP	0.7862
PSA	149.82
MR	102.994
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-295.77625
PM7_Total_Energy_ev	-5478.86372
PM7_Electronic_Energy_ev	-42830.58503
PM7_Dipole_Debye	6.3757
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.623
PM7_LUMO_Energy_ev	-1.089
PM7_COSMO_Area_square_ang	386.73
PM7_COSMO_Volue_cubic_ang	437.54
PM7_Electron_Affinity_ev	1.089
PM7_Ionization_Energy_ev	9.623
PM7_Energy_Gap_ev	8.534
PM7_Global_Hardness_ev	4.267
PM7_Global_Softness_ev	0.23435669088352473
PM7_Chemical_Potential_ev	-5.356
PM7_Electronigativity_ev	5.356
PM7_Back_Donation_Energy_ev	-1.06675
PM7_Electrophilicity_ev	3.3614642606046403
OPENEYE_Name	(11~{S},13~{R},14~{S},15~{S},16~{S})-9,14,15-trihydroxy-13-(hydroxymethyl)-5-(4-hydroxyphenyl)-4,12,17-trioxatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),2,5,8-tetraen-7-one
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)cc4c(c3O)C5C(O4)C(C(C(O5)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H]2[C@H]([C@H]([C@@H]1O)O)Oc1c2c(O)c2c(c1)oc(cc2=O)c1ccc(cc1)O
InChI	1/C21H18O9/c22-7-14-17(25)19(27)21-20(30-14)16-13(29-21)6-12-15(18(16)26)10(24)5-11(28-12)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-27H,7H2
InChI_3D	1S/C21H18O9/c22-7-14-17(25)19(27)21-20(30-14)16-13(29-21)6-12-15(18(16)26)10(24)5-11(28-12)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-27H,7H2/t14-,17-,19+,20+,21+/m1/s1
AuxInfo	1/0/N:1,2,3,4,13,5,21,6,11,15,14,9,10,20,7,8,19,12,18,16,17,30,26,22,29,27,28,23,24,25/E:(1,2)(3,4)/rA:48cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d5s7;s5d8;s3d4;d7s8;;s6d13;s7s13;s8;s16;s17;s18;s19;s20;d15;s9s14;s10s17;s16s20;s11;s12;s18;s19;s21;s1;s2;s3;s4;s5;s13;s16;s17;s18;s19;s20;s21;s21;s26;s27;s28;s29;s30;/rC:-1.7306,-.0064,0;-.8665,1.4981,0;-2.6023,.4942,0;-1.7382,1.9987,0;2.6115,.5047,0;-.8671,.498,0;1.7418,-1.0055,0;3.4762,-1.004,0;1.7424,.0018,0;3.4792,.0014,0;-2.6105,1.4993,0;2.6102,-1.5042,0;.0042,-1.0111,0;;.8754,-1.5086,0;5.2135,-1.0018,0;5.2154,.0036,0;6.0808,.5048,0;6.9498,.007,0;6.9528,-1.0022,0;7.552,-2.6464,0;.879,-2.5086,0;.8719,.5038,0;4.3407,.5126,0;6.0818,-1.5041,0;-3.4776,1.9974,0;2.6114,-2.5042,0;5.4365,1.2695,0;7.543,1.6534,0;7.8945,-3.5859,0;-1.7288,-.5064,0;-.4337,1.7484,0;-3.034,.242,0;-1.7378,2.4987,0;2.6118,1.0047,0;-.4277,-1.263,0;5.0842,-1.4848,0;4.7817,-.2453,0;6.4012,.8887,0;7.4425,-.0783,0;7.4451,-.9145,0;8.0218,-2.4752,0;7.0823,-2.8176,0;-3.9101,1.7464,0;3.0448,-2.7537,0;5.6065,1.7397,0;8.0351,1.7418,0;8.3869,-3.6726,0;
Duplicates	CHEMBL108032
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108032.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108032.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108032.sdf