CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105360_t0 (5558)

Formula C₂₀H₁₈O₅

MW 338.36

InChIKey HJTVQHVGMGKONQ-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 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 3.3613

PSA 83.83

MR 96.311

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.76101

PM7_Total_Energy_ev -4174.36916

PM7_Electronic_Energy_ev -28266.95348

PM7_Dipole_Debye 1.63704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.791

PM7_LUMO_Energy_ev -0.872

PM7_COSMO_Area_square_ang 379.95

PM7_COSMO_Volue_cubic_ang 407.44

PM7_Electron_Affinity_ev 0.872

PM7_Ionization_Energy_ev 8.791

PM7_Energy_Gap_ev 7.919

PM7_Global_Hardness_ev 3.9595

PM7_Global_Softness_ev 0.2525571410531633

PM7_Chemical_Potential_ev -4.8315

PM7_Electronigativity_ev 4.8315

PM7_Back_Donation_Energy_ev -0.989875

PM7_Electrophilicity_ev 2.947770204571284

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

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

Canonical_SMILES COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(cc2)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/h2-12,21,24H,13H2,1H3

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/h2-12,21,24H,13H2,1H3/b9-4+,10-5+

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;;s17s18;d17;d18;s10;s11;s12s19;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s16;s19;s19;s19;s20;s20;s23;s24;/rC:-.8675,.4975,0;.8675,.4975,0;6.0629,-3.4988,0;-.8675,1.5027,0;.8675,1.5027,0;6.9312,-3.0025,0;5.1976,-1.9948,0;;5.1962,-3,0;0,2.0104,0;6.9326,-1.9973,0;6.0658,-1.4884,0;0,-1,0;4.3301,-3.5,0;.866,-1.5,0;3.4641,-3,0;.866,-2.5,0;2.5981,-3.5,0;5.202,.0129,0;1.7321,-3,0;0,-3,0;2.5981,-4.5,0;0,3.0104,0;7.8008,-1.5011,0;6.0673,-.4884,0;-1.3001,.2469,0;1.3001,.2469,0;6.0622,-3.9988,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.3634,-3.2538,0;4.7642,-1.7455,0;-.433,-1.25,0;4.3301,-4,0;1.299,-1.25,0;3.4641,-2.5,0;4.9514,-.4198,0;5.4526,.4455,0;4.7693,.2635,0;1.9821,-2.567,0;1.4821,-3.433,0;-.433,3.2604,0;8.2327,-1.753,0;

Duplicates CHEMBL105360_t0;CHEMBL4522952_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105360_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105360_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105360_t0.sdf

Formula	C₂₀H₁₈O₅
MW	338.36
InChIKey	HJTVQHVGMGKONQ-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	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	3.3613
PSA	83.83
MR	96.311
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.76101
PM7_Total_Energy_ev	-4174.36916
PM7_Electronic_Energy_ev	-28266.95348
PM7_Dipole_Debye	1.63704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.791
PM7_LUMO_Energy_ev	-0.872
PM7_COSMO_Area_square_ang	379.95
PM7_COSMO_Volue_cubic_ang	407.44
PM7_Electron_Affinity_ev	0.872
PM7_Ionization_Energy_ev	8.791
PM7_Energy_Gap_ev	7.919
PM7_Global_Hardness_ev	3.9595
PM7_Global_Softness_ev	0.2525571410531633
PM7_Chemical_Potential_ev	-4.8315
PM7_Electronigativity_ev	4.8315
PM7_Back_Donation_Energy_ev	-0.989875
PM7_Electrophilicity_ev	2.947770204571284
OPENEYE_Name	(1~{E},6~{E})-1-(4-hydroxy-3-methoxy-phenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
SMILES	c1cc(ccc1C=CC(=O)CC(=O)C=Cc2ccc(c(c2)OC)O)O
Canonical_SMILES	COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(cc2)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/h2-12,21,24H,13H2,1H3
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/h2-12,21,24H,13H2,1H3/b9-4+,10-5+
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;;s17s18;d17;d18;s10;s11;s12s19;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s16;s19;s19;s19;s20;s20;s23;s24;/rC:-.8675,.4975,0;.8675,.4975,0;6.0629,-3.4988,0;-.8675,1.5027,0;.8675,1.5027,0;6.9312,-3.0025,0;5.1976,-1.9948,0;;5.1962,-3,0;0,2.0104,0;6.9326,-1.9973,0;6.0658,-1.4884,0;0,-1,0;4.3301,-3.5,0;.866,-1.5,0;3.4641,-3,0;.866,-2.5,0;2.5981,-3.5,0;5.202,.0129,0;1.7321,-3,0;0,-3,0;2.5981,-4.5,0;0,3.0104,0;7.8008,-1.5011,0;6.0673,-.4884,0;-1.3001,.2469,0;1.3001,.2469,0;6.0622,-3.9988,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.3634,-3.2538,0;4.7642,-1.7455,0;-.433,-1.25,0;4.3301,-4,0;1.299,-1.25,0;3.4641,-2.5,0;4.9514,-.4198,0;5.4526,.4455,0;4.7693,.2635,0;1.9821,-2.567,0;1.4821,-3.433,0;-.433,3.2604,0;8.2327,-1.753,0;
Duplicates	CHEMBL105360_t0;CHEMBL4522952_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105360_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105360_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105360_t0.sdf