CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192793 (2535226)

Formula C₁₉H₁₆O₄

MW 308.33

InChIKey LECSSHUYKZKQDD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.38

logP 3.991

PSA 48.67

MR 88.834

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.32047

PM7_Total_Energy_ev -3729.0303

PM7_Electronic_Energy_ev -25587.42851

PM7_Dipole_Debye 8.54795

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.223

PM7_LUMO_Energy_ev -0.688

PM7_COSMO_Area_square_ang 338.83

PM7_COSMO_Volue_cubic_ang 365.04

PM7_Electron_Affinity_ev 0.688

PM7_Ionization_Energy_ev 9.223

PM7_Energy_Gap_ev 8.535

PM7_Global_Hardness_ev 4.2675

PM7_Global_Softness_ev 0.23432923257176333

PM7_Chemical_Potential_ev -4.9555

PM7_Electronigativity_ev 4.9555

PM7_Back_Donation_Energy_ev -1.066875

PM7_Electrophilicity_ev 2.877209168131224

OPENEYE_Name 2,6-bis(4-methoxyphenyl)pyran-4-one

SMILES c1cc(ccc1c2cc(=O)cc(o2)c3ccc(cc3)OC)OC

Canonical_SMILES COc1ccc(cc1)c1oc(cc(=O)c1)c1ccc(cc1)OC

InChI 1/C19H16O4/c1-21-16-7-3-13(4-8-16)18-11-15(20)12-19(23-18)14-5-9-17(22-2)10-6-14/h3-12H,1-2H3

InChI_3D 1S/C19H16O4/c1-21-16-7-3-13(4-8-16)18-11-15(20)12-19(23-18)14-5-9-17(22-2)10-6-14/h3-12H,1-2H3

AuxInfo 1/0/N:18,19,1,2,3,4,5,6,7,8,13,14,9,10,17,11,12,15,16,20,22,23,21/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(18,19)(21,22)/rA:39nCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s9d13;s10d14;s13s14;;;d17;s15s16;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s18;s18;s18;s19;s19;s19;/rC:-2.5981,1.4951,0;-1.735,3.0002,0;2.5981,1.4951,0;1.735,3.0002,0;-3.4701,1.9951,0;-2.6071,3.5002,0;3.4701,1.9951,0;2.6071,3.5002,0;-1.735,2.0001,0;1.735,2.0001,0;-3.479,3.0002,0;3.479,3.0002,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-5.2111,2.9951,0;5.2111,2.9951,0;0,-1,0;0,2.0104,0;-4.3465,3.4976,0;4.3465,3.4976,0;-2.5959,.9951,0;-1.3024,3.2508,0;2.5959,.9951,0;1.3024,3.2508,0;-3.9016,1.7425,0;-2.6071,4.0002,0;3.9016,1.7425,0;2.6071,4.0002,0;-1.3001,.2469,0;1.3001,.2469,0;-4.9598,2.5628,0;-5.6433,2.7438,0;-5.4623,3.4274,0;4.9598,2.5628,0;5.4623,3.4274,0;5.6433,2.7438,0;

Duplicates CHEMBL5192793

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192793.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192793.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192793.sdf

Formula	C₁₉H₁₆O₄
MW	308.33
InChIKey	LECSSHUYKZKQDD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.38
logP	3.991
PSA	48.67
MR	88.834
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.32047
PM7_Total_Energy_ev	-3729.0303
PM7_Electronic_Energy_ev	-25587.42851
PM7_Dipole_Debye	8.54795
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.223
PM7_LUMO_Energy_ev	-0.688
PM7_COSMO_Area_square_ang	338.83
PM7_COSMO_Volue_cubic_ang	365.04
PM7_Electron_Affinity_ev	0.688
PM7_Ionization_Energy_ev	9.223
PM7_Energy_Gap_ev	8.535
PM7_Global_Hardness_ev	4.2675
PM7_Global_Softness_ev	0.23432923257176333
PM7_Chemical_Potential_ev	-4.9555
PM7_Electronigativity_ev	4.9555
PM7_Back_Donation_Energy_ev	-1.066875
PM7_Electrophilicity_ev	2.877209168131224
OPENEYE_Name	2,6-bis(4-methoxyphenyl)pyran-4-one
SMILES	c1cc(ccc1c2cc(=O)cc(o2)c3ccc(cc3)OC)OC
Canonical_SMILES	COc1ccc(cc1)c1oc(cc(=O)c1)c1ccc(cc1)OC
InChI	1/C19H16O4/c1-21-16-7-3-13(4-8-16)18-11-15(20)12-19(23-18)14-5-9-17(22-2)10-6-14/h3-12H,1-2H3
InChI_3D	1S/C19H16O4/c1-21-16-7-3-13(4-8-16)18-11-15(20)12-19(23-18)14-5-9-17(22-2)10-6-14/h3-12H,1-2H3
AuxInfo	1/0/N:18,19,1,2,3,4,5,6,7,8,13,14,9,10,17,11,12,15,16,20,22,23,21/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(18,19)(21,22)/rA:39nCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s9d13;s10d14;s13s14;;;d17;s15s16;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s18;s18;s18;s19;s19;s19;/rC:-2.5981,1.4951,0;-1.735,3.0002,0;2.5981,1.4951,0;1.735,3.0002,0;-3.4701,1.9951,0;-2.6071,3.5002,0;3.4701,1.9951,0;2.6071,3.5002,0;-1.735,2.0001,0;1.735,2.0001,0;-3.479,3.0002,0;3.479,3.0002,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-5.2111,2.9951,0;5.2111,2.9951,0;0,-1,0;0,2.0104,0;-4.3465,3.4976,0;4.3465,3.4976,0;-2.5959,.9951,0;-1.3024,3.2508,0;2.5959,.9951,0;1.3024,3.2508,0;-3.9016,1.7425,0;-2.6071,4.0002,0;3.9016,1.7425,0;2.6071,4.0002,0;-1.3001,.2469,0;1.3001,.2469,0;-4.9598,2.5628,0;-5.6433,2.7438,0;-5.4623,3.4274,0;4.9598,2.5628,0;5.4623,3.4274,0;5.6433,2.7438,0;
Duplicates	CHEMBL5192793
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192793.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192793.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192793.sdf