CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108550 (9154)

Formula C₂₁H₁₈O₈

MW 398.37

InChIKey WSFWVCKGOOYOKG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.37

logP 1.0806

PSA 129.59

MR 100.971

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -250.96751

PM7_Total_Energy_ev -5183.42028

PM7_Electronic_Energy_ev -40642.05084

PM7_Dipole_Debye 6.03733

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.655

PM7_LUMO_Energy_ev -1.123

PM7_COSMO_Area_square_ang 377.35

PM7_COSMO_Volue_cubic_ang 427.11

PM7_Electron_Affinity_ev 1.123

PM7_Ionization_Energy_ev 9.655

PM7_Energy_Gap_ev 8.532

PM7_Global_Hardness_ev 4.266

PM7_Global_Softness_ev 0.23441162681669012

PM7_Chemical_Potential_ev -5.389

PM7_Electronigativity_ev 5.389

PM7_Back_Donation_Energy_ev -1.0665

PM7_Electrophilicity_ev 3.4038116502578526

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

SMILES c1ccc(cc1)c2cc(=O)c3c(o2)cc4c(c3O)C5C(O4)C(C(C(O5)CO)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)c1ccccc1

InChI 1/C21H18O8/c22-8-14-17(24)19(26)21-20(29-14)16-13(28-21)7-12-15(18(16)25)10(23)6-11(27-12)9-4-2-1-3-5-9/h1-7,14,17,19-22,24-26H,8H2

InChI_3D 1S/C21H18O8/c22-8-14-17(24)19(26)21-20(29-14)16-13(28-21)7-12-15(18(16)25)10(23)6-11(27-12)9-4-2-1-3-5-9/h1-7,14,17,19-22,24-26H,8H2/t14-,17-,19+,20+,21+/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,13,6,21,7,15,14,10,11,20,8,9,19,12,18,16,17,29,22,28,26,27,23,24,25/E:(2,3)(4,5)/rA:47cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d6s8;s6d9;d8s9;;s7d13;s8s13;s9;s16;s17;s18;s19;s20;d15;s10s14;s11s17;s16s20;s12;s18;s19;s21;s1;s2;s3;s4;s5;s6;s13;s16;s17;s18;s19;s20;s21;s21;s26;s27;s28;s29;/rC:-2.6105,1.4993,0;-1.747,2.0038,0;-2.6111,.4993,0;-.8753,1.5032,0;-1.7395,-.0013,0;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;2.6102,-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;2.6114,-2.5042,0;5.4365,1.2695,0;7.543,1.6534,0;7.8945,-3.5859,0;-3.044,1.7483,0;-1.7489,2.5038,0;-3.0439,.2489,0;-.4436,1.7554,0;-1.7398,-.5013,0;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;3.0448,-2.7537,0;5.6065,1.7397,0;8.0351,1.7418,0;8.3869,-3.6726,0;

Duplicates CHEMBL108550

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108550.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108550.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108550.sdf

Formula	C₂₁H₁₈O₈
MW	398.37
InChIKey	WSFWVCKGOOYOKG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.37
logP	1.0806
PSA	129.59
MR	100.971
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-250.96751
PM7_Total_Energy_ev	-5183.42028
PM7_Electronic_Energy_ev	-40642.05084
PM7_Dipole_Debye	6.03733
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.655
PM7_LUMO_Energy_ev	-1.123
PM7_COSMO_Area_square_ang	377.35
PM7_COSMO_Volue_cubic_ang	427.11
PM7_Electron_Affinity_ev	1.123
PM7_Ionization_Energy_ev	9.655
PM7_Energy_Gap_ev	8.532
PM7_Global_Hardness_ev	4.266
PM7_Global_Softness_ev	0.23441162681669012
PM7_Chemical_Potential_ev	-5.389
PM7_Electronigativity_ev	5.389
PM7_Back_Donation_Energy_ev	-1.0665
PM7_Electrophilicity_ev	3.4038116502578526
OPENEYE_Name	(11~{S},13~{R},14~{S},15~{S},16~{S})-9,14,15-trihydroxy-13-(hydroxymethyl)-5-phenyl-4,12,17-trioxatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),2,5,8-tetraen-7-one
SMILES	c1ccc(cc1)c2cc(=O)c3c(o2)cc4c(c3O)C5C(O4)C(C(C(O5)CO)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)c1ccccc1
InChI	1/C21H18O8/c22-8-14-17(24)19(26)21-20(29-14)16-13(28-21)7-12-15(18(16)25)10(23)6-11(27-12)9-4-2-1-3-5-9/h1-7,14,17,19-22,24-26H,8H2
InChI_3D	1S/C21H18O8/c22-8-14-17(24)19(26)21-20(29-14)16-13(28-21)7-12-15(18(16)25)10(23)6-11(27-12)9-4-2-1-3-5-9/h1-7,14,17,19-22,24-26H,8H2/t14-,17-,19+,20+,21+/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,13,6,21,7,15,14,10,11,20,8,9,19,12,18,16,17,29,22,28,26,27,23,24,25/E:(2,3)(4,5)/rA:47cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d6s8;s6d9;d8s9;;s7d13;s8s13;s9;s16;s17;s18;s19;s20;d15;s10s14;s11s17;s16s20;s12;s18;s19;s21;s1;s2;s3;s4;s5;s6;s13;s16;s17;s18;s19;s20;s21;s21;s26;s27;s28;s29;/rC:-2.6105,1.4993,0;-1.747,2.0038,0;-2.6111,.4993,0;-.8753,1.5032,0;-1.7395,-.0013,0;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;2.6102,-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;2.6114,-2.5042,0;5.4365,1.2695,0;7.543,1.6534,0;7.8945,-3.5859,0;-3.044,1.7483,0;-1.7489,2.5038,0;-3.0439,.2489,0;-.4436,1.7554,0;-1.7398,-.5013,0;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;3.0448,-2.7537,0;5.6065,1.7397,0;8.0351,1.7418,0;8.3869,-3.6726,0;
Duplicates	CHEMBL108550
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108550.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108550.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108550.sdf