CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103410_t1 (3523)

Formula C₂₀H₁₈O₆

MW 354.36

InChIKey YGWONRQSUIAXET-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 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.75

logP 3.5496

PSA 107.22

MR 99.2318

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.39448

PM7_Total_Energy_ev -4469.5065

PM7_Electronic_Energy_ev -29897.72405

PM7_Dipole_Debye 4.57749

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.921

PM7_LUMO_Energy_ev -1.191

PM7_COSMO_Area_square_ang 387.15

PM7_COSMO_Volue_cubic_ang 412.11

PM7_Electron_Affinity_ev 1.191

PM7_Ionization_Energy_ev 8.921

PM7_Energy_Gap_ev 7.73

PM7_Global_Hardness_ev 3.865

PM7_Global_Softness_ev 0.258732212160414

PM7_Chemical_Potential_ev -5.056

PM7_Electronigativity_ev 5.056

PM7_Back_Donation_Energy_ev -0.96625

PM7_Electrophilicity_ev 3.307003363518758

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

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

Canonical_SMILES COc1cc(/C=C/C(=O)/C=C(/C=C/c2ccc(c(c2)O)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/h2-12,21,23-25H,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/h2-12,21,23-25H,1H3/b6-2+,7-3+,15-12-

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;;w17s18;s17;d18;s9;s10;s11;s12s19;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s19;s19;s19;s20;s21;s23;s24;s25;/rC:;6.0557,-4.5113,0;-.8675,.4975,0;6.0586,-5.5113,0;.8675,1.5027,0;4.3206,-4.5114,0;.8675,.4975,0;5.1911,-4.0088,0;-.8675,1.5027,0;5.1881,-6.0139,0;0,2.0104,0;4.3146,-5.5165,0;1.7328,-.0038,0;5.1925,-3.0088,0;2.5995,.495,0;4.3272,-2.5075,0;3.4648,-.0063,0;4.3287,-1.5075,0;3.4486,-7.0165,0;3.4634,-1.0063,0;4.3316,.4925,0;5.1954,-1.0088,0;-1.735,2.0001,0;5.191,-7.0139,0;0,3.0104,0;3.4486,-6.0165,0;0,-.5,0;6.4887,-4.2613,0;-1.3001,.2469,0;6.492,-5.7607,0;1.3012,1.7514,0;3.8883,-4.2601,0;1.7321,-.5038,0;5.6259,-2.7594,0;2.6003,.995,0;3.8939,-2.7569,0;3.9486,-7.0165,0;2.9486,-7.0165,0;3.4486,-7.5165,0;3.03,-1.2556,0;4.7642,.2418,0;-2.1673,1.7489,0;5.6248,-7.2626,0;-.433,3.2604,0;

Duplicates CHEMBL103410_t1;CHEMBL3402849_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103410_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103410_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103410_t1.sdf

Formula	C₂₀H₁₈O₆
MW	354.36
InChIKey	YGWONRQSUIAXET-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	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.75
logP	3.5496
PSA	107.22
MR	99.2318
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.39448
PM7_Total_Energy_ev	-4469.5065
PM7_Electronic_Energy_ev	-29897.72405
PM7_Dipole_Debye	4.57749
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.921
PM7_LUMO_Energy_ev	-1.191
PM7_COSMO_Area_square_ang	387.15
PM7_COSMO_Volue_cubic_ang	412.11
PM7_Electron_Affinity_ev	1.191
PM7_Ionization_Energy_ev	8.921
PM7_Energy_Gap_ev	7.73
PM7_Global_Hardness_ev	3.865
PM7_Global_Softness_ev	0.258732212160414
PM7_Chemical_Potential_ev	-5.056
PM7_Electronigativity_ev	5.056
PM7_Back_Donation_Energy_ev	-0.96625
PM7_Electrophilicity_ev	3.307003363518758
OPENEYE_Name	(1~{E},4~{Z},6~{E})-7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxy-phenyl)hepta-1,4,6-trien-3-one
SMILES	c1cc(c(cc1C=CC(=CC(=O)C=Cc2ccc(c(c2)OC)O)O)O)O
Canonical_SMILES	COc1cc(/C=C/C(=O)/C=C(/C=C/c2ccc(c(c2)O)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/h2-12,21,23-25H,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/h2-12,21,23-25H,1H3/b6-2+,7-3+,15-12-
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;;w17s18;s17;d18;s9;s10;s11;s12s19;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s19;s19;s19;s20;s21;s23;s24;s25;/rC:;6.0557,-4.5113,0;-.8675,.4975,0;6.0586,-5.5113,0;.8675,1.5027,0;4.3206,-4.5114,0;.8675,.4975,0;5.1911,-4.0088,0;-.8675,1.5027,0;5.1881,-6.0139,0;0,2.0104,0;4.3146,-5.5165,0;1.7328,-.0038,0;5.1925,-3.0088,0;2.5995,.495,0;4.3272,-2.5075,0;3.4648,-.0063,0;4.3287,-1.5075,0;3.4486,-7.0165,0;3.4634,-1.0063,0;4.3316,.4925,0;5.1954,-1.0088,0;-1.735,2.0001,0;5.191,-7.0139,0;0,3.0104,0;3.4486,-6.0165,0;0,-.5,0;6.4887,-4.2613,0;-1.3001,.2469,0;6.492,-5.7607,0;1.3012,1.7514,0;3.8883,-4.2601,0;1.7321,-.5038,0;5.6259,-2.7594,0;2.6003,.995,0;3.8939,-2.7569,0;3.9486,-7.0165,0;2.9486,-7.0165,0;3.4486,-7.5165,0;3.03,-1.2556,0;4.7642,.2418,0;-2.1673,1.7489,0;5.6248,-7.2626,0;-.433,3.2604,0;
Duplicates	CHEMBL103410_t1;CHEMBL3402849_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103410_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103410_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103410_t1.sdf