CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105360_t1 (5559)

Formula C₂₀H₁₈O₅

MW 338.36

InChIKey UEPVWRDHSPMIAZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.41

logP 3.844

PSA 86.99

MR 97.2088

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.89759

PM7_Total_Energy_ev -4174.38383

PM7_Electronic_Energy_ev -27789.84799

PM7_Dipole_Debye 3.28893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.913

PM7_LUMO_Energy_ev -1.055

PM7_COSMO_Area_square_ang 378.55

PM7_COSMO_Volue_cubic_ang 400.6

PM7_Electron_Affinity_ev 1.055

PM7_Ionization_Energy_ev 8.913

PM7_Energy_Gap_ev 7.858

PM7_Global_Hardness_ev 3.929

PM7_Global_Softness_ev 0.2545176889793841

PM7_Chemical_Potential_ev -4.984

PM7_Electronigativity_ev 4.984

PM7_Back_Donation_Energy_ev -0.98225

PM7_Electrophilicity_ev 3.1611422753881393

OPENEYE_Name (1~{E},4~{Z},6~{E})-5-hydroxy-7-(4-hydroxy-3-methoxy-phenyl)-1-(4-hydroxyphenyl)hepta-1,4,6-trien-3-one

SMILES c1cc(ccc1C=CC(=O)C=C(C=Cc2ccc(c(c2)OC)O)O)O

Canonical_SMILES COc1cc(/C=C/C(=C/C(=O)/C=C/c2ccc(cc2)O)/O)ccc1O

InChI 1/C20H18O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-13,21,23-24H,1H3

InChI_3D 1S/C20H18O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-13,21,23-24H,1H3/b9-4+,10-5+,18-13-

AuxInfo 1/0/N:19,1,2,13,14,3,4,5,15,16,6,7,20,8,9,10,17,18,11,12,23,21,22,24,25/E:(2,3)(7,8)/rA:43nCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;s8;s9;w13;w14;s15;s16;;s17w18;d17;s18;s10;s11;s12s19;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s16;s19;s19;s19;s20;s22;s23;s24;/rC:-.8675,.4975,0;.8675,.4975,0;4.3316,-5.5,0;-.8675,1.5027,0;.8675,1.5027,0;5.1954,-6.0038,0;5.2014,-3.9987,0;;4.3301,-4.5,0;0,2.0104,0;6.0667,-5.5025,0;6.0741,-4.4974,0;0,-1,0;3.4641,-4,0;.866,-1.5,0;2.5981,-4.5,0;.866,-2.5,0;1.7321,-4,0;7.8061,-4.4999,0;1.7321,-3,0;0,-3,0;.866,-4.5,0;0,3.0104,0;6.9305,-6.0063,0;6.9408,-3.9986,0;-1.3001,.2469,0;1.3001,.2469,0;3.8982,-5.7494,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.194,-6.5038,0;5.2006,-3.4987,0;-.433,-1.25,0;3.4641,-3.5,0;1.299,-1.25,0;2.5981,-5,0;7.5555,-4.9325,0;8.0568,-4.0672,0;8.2388,-4.7505,0;2.1651,-2.75,0;.866,-5,0;-.433,3.2604,0;6.9283,-6.5063,0;

Duplicates CHEMBL105360_t1;CHEMBL179512;CHEMBL1173154_t1;CHEMBL4522952_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105360_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105360_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105360_t1.sdf

Formula	C₂₀H₁₈O₅
MW	338.36
InChIKey	UEPVWRDHSPMIAZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.41
logP	3.844
PSA	86.99
MR	97.2088
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.89759
PM7_Total_Energy_ev	-4174.38383
PM7_Electronic_Energy_ev	-27789.84799
PM7_Dipole_Debye	3.28893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.913
PM7_LUMO_Energy_ev	-1.055
PM7_COSMO_Area_square_ang	378.55
PM7_COSMO_Volue_cubic_ang	400.6
PM7_Electron_Affinity_ev	1.055
PM7_Ionization_Energy_ev	8.913
PM7_Energy_Gap_ev	7.858
PM7_Global_Hardness_ev	3.929
PM7_Global_Softness_ev	0.2545176889793841
PM7_Chemical_Potential_ev	-4.984
PM7_Electronigativity_ev	4.984
PM7_Back_Donation_Energy_ev	-0.98225
PM7_Electrophilicity_ev	3.1611422753881393
OPENEYE_Name	(1~{E},4~{Z},6~{E})-5-hydroxy-7-(4-hydroxy-3-methoxy-phenyl)-1-(4-hydroxyphenyl)hepta-1,4,6-trien-3-one
SMILES	c1cc(ccc1C=CC(=O)C=C(C=Cc2ccc(c(c2)OC)O)O)O
Canonical_SMILES	COc1cc(/C=C/C(=C/C(=O)/C=C/c2ccc(cc2)O)/O)ccc1O
InChI	1/C20H18O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-13,21,23-24H,1H3
InChI_3D	1S/C20H18O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-13,21,23-24H,1H3/b9-4+,10-5+,18-13-
AuxInfo	1/0/N:19,1,2,13,14,3,4,5,15,16,6,7,20,8,9,10,17,18,11,12,23,21,22,24,25/E:(2,3)(7,8)/rA:43nCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;s8;s9;w13;w14;s15;s16;;s17w18;d17;s18;s10;s11;s12s19;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s16;s19;s19;s19;s20;s22;s23;s24;/rC:-.8675,.4975,0;.8675,.4975,0;4.3316,-5.5,0;-.8675,1.5027,0;.8675,1.5027,0;5.1954,-6.0038,0;5.2014,-3.9987,0;;4.3301,-4.5,0;0,2.0104,0;6.0667,-5.5025,0;6.0741,-4.4974,0;0,-1,0;3.4641,-4,0;.866,-1.5,0;2.5981,-4.5,0;.866,-2.5,0;1.7321,-4,0;7.8061,-4.4999,0;1.7321,-3,0;0,-3,0;.866,-4.5,0;0,3.0104,0;6.9305,-6.0063,0;6.9408,-3.9986,0;-1.3001,.2469,0;1.3001,.2469,0;3.8982,-5.7494,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.194,-6.5038,0;5.2006,-3.4987,0;-.433,-1.25,0;3.4641,-3.5,0;1.299,-1.25,0;2.5981,-5,0;7.5555,-4.9325,0;8.0568,-4.0672,0;8.2388,-4.7505,0;2.1651,-2.75,0;.866,-5,0;-.433,3.2604,0;6.9283,-6.5063,0;
Duplicates	CHEMBL105360_t1;CHEMBL179512;CHEMBL1173154_t1;CHEMBL4522952_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105360_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105360_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105360_t1.sdf