CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103410_t0 (3522)

Formula C₂₀H₁₈O₆

MW 354.36

InChIKey FFRFJIZJLZXEJX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.16

logP 3.0669

PSA 104.06

MR 98.334

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.40315

PM7_Total_Energy_ev -4469.4976

PM7_Electronic_Energy_ev -30368.73955

PM7_Dipole_Debye 1.69408

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.842

PM7_LUMO_Energy_ev -0.952

PM7_COSMO_Area_square_ang 388.83

PM7_COSMO_Volue_cubic_ang 417.81

PM7_Electron_Affinity_ev 0.952

PM7_Ionization_Energy_ev 8.842

PM7_Energy_Gap_ev 7.89

PM7_Global_Hardness_ev 3.945

PM7_Global_Softness_ev 0.2534854245880862

PM7_Chemical_Potential_ev -4.897

PM7_Electronigativity_ev 4.897

PM7_Back_Donation_Energy_ev -0.98625

PM7_Electrophilicity_ev 3.0393674271229405

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

SMILES c1cc(c(cc1C=CC(=O)CC(=O)C=Cc2ccc(c(c2)OC)O)O)O

Canonical_SMILES COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(c(c2)O)O)ccc1O

InChI 1/C20H18O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)12-15(21)6-2-13-4-8-17(23)19(25)10-13/h2-11,23-25H,12H2,1H3

InChI_3D 1S/C20H18O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)12-15(21)6-2-13-4-8-17(23)19(25)10-13/h2-11,23-25H,12H2,1H3/b6-2+,7-3+

AuxInfo 1/0/N:19,13,14,1,2,15,16,3,4,5,6,20,7,8,17,18,9,10,11,12,21,22,23,24,25,26/rA:44nCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;s8;w13;w14;s15;s16;;s17s18;d17;d18;s9;s10;s11;s12s19;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s19;s19;s19;s20;s20;s23;s24;s25;/rC:;8.6632,.985,0;-.8675,.4975,0;9.5307,.4875,0;.8675,1.5027,0;7.7957,-.5178,0;.8675,.4975,0;7.7957,.4874,0;-.8675,1.5027,0;9.5307,-.5177,0;0,2.0104,0;8.6632,-1.0255,0;1.7328,-.0038,0;6.9304,.9887,0;2.5995,.495,0;6.0636,.49,0;3.4648,-.0063,0;5.1983,.9912,0;9.5292,-2.5255,0;4.3316,.4925,0;3.4634,-1.0063,0;5.1998,1.9912,0;-1.735,2.0001,0;10.3982,-1.0152,0;0,3.0104,0;8.6632,-2.0255,0;0,-.5,0;8.6632,1.485,0;-1.3001,.2469,0;9.9633,.7381,0;1.3012,1.7514,0;7.3619,-.7665,0;1.7321,-.5038,0;6.9311,1.4887,0;2.6003,.995,0;6.0629,-.01,0;9.7792,-2.0924,0;9.2792,-2.9585,0;9.9622,-2.7755,0;4.0822,.9259,0;4.581,.0591,0;-2.1673,1.7489,0;10.8305,-.7639,0;-.433,3.2604,0;

Duplicates CHEMBL103410_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103410_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103410_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103410_t0.sdf

Formula	C₂₀H₁₈O₆
MW	354.36
InChIKey	FFRFJIZJLZXEJX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.16
logP	3.0669
PSA	104.06
MR	98.334
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.40315
PM7_Total_Energy_ev	-4469.4976
PM7_Electronic_Energy_ev	-30368.73955
PM7_Dipole_Debye	1.69408
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.842
PM7_LUMO_Energy_ev	-0.952
PM7_COSMO_Area_square_ang	388.83
PM7_COSMO_Volue_cubic_ang	417.81
PM7_Electron_Affinity_ev	0.952
PM7_Ionization_Energy_ev	8.842
PM7_Energy_Gap_ev	7.89
PM7_Global_Hardness_ev	3.945
PM7_Global_Softness_ev	0.2534854245880862
PM7_Chemical_Potential_ev	-4.897
PM7_Electronigativity_ev	4.897
PM7_Back_Donation_Energy_ev	-0.98625
PM7_Electrophilicity_ev	3.0393674271229405
OPENEYE_Name	(1~{E},6~{E})-1-(3,4-dihydroxyphenyl)-7-(4-hydroxy-3-methoxy-phenyl)hepta-1,6-diene-3,5-dione
SMILES	c1cc(c(cc1C=CC(=O)CC(=O)C=Cc2ccc(c(c2)OC)O)O)O
Canonical_SMILES	COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(c(c2)O)O)ccc1O
InChI	1/C20H18O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)12-15(21)6-2-13-4-8-17(23)19(25)10-13/h2-11,23-25H,12H2,1H3
InChI_3D	1S/C20H18O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)12-15(21)6-2-13-4-8-17(23)19(25)10-13/h2-11,23-25H,12H2,1H3/b6-2+,7-3+
AuxInfo	1/0/N:19,13,14,1,2,15,16,3,4,5,6,20,7,8,17,18,9,10,11,12,21,22,23,24,25,26/rA:44nCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;s8;w13;w14;s15;s16;;s17s18;d17;d18;s9;s10;s11;s12s19;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s19;s19;s19;s20;s20;s23;s24;s25;/rC:;8.6632,.985,0;-.8675,.4975,0;9.5307,.4875,0;.8675,1.5027,0;7.7957,-.5178,0;.8675,.4975,0;7.7957,.4874,0;-.8675,1.5027,0;9.5307,-.5177,0;0,2.0104,0;8.6632,-1.0255,0;1.7328,-.0038,0;6.9304,.9887,0;2.5995,.495,0;6.0636,.49,0;3.4648,-.0063,0;5.1983,.9912,0;9.5292,-2.5255,0;4.3316,.4925,0;3.4634,-1.0063,0;5.1998,1.9912,0;-1.735,2.0001,0;10.3982,-1.0152,0;0,3.0104,0;8.6632,-2.0255,0;0,-.5,0;8.6632,1.485,0;-1.3001,.2469,0;9.9633,.7381,0;1.3012,1.7514,0;7.3619,-.7665,0;1.7321,-.5038,0;6.9311,1.4887,0;2.6003,.995,0;6.0629,-.01,0;9.7792,-2.0924,0;9.2792,-2.9585,0;9.9622,-2.7755,0;4.0822,.9259,0;4.581,.0591,0;-2.1673,1.7489,0;10.8305,-.7639,0;-.433,3.2604,0;
Duplicates	CHEMBL103410_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103410_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103410_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103410_t0.sdf