CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108724 (9346)

Formula C₂₀H₁₈O₄

MW 322.36

InChIKey FLAXIPRSRWEWJF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.99

logP 4.0143

PSA 56.51

MR 94.099

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.09094

PM7_Total_Energy_ev -3879.08767

PM7_Electronic_Energy_ev -26772.88258

PM7_Dipole_Debye 2.01923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.285

PM7_LUMO_Energy_ev -1.502

PM7_COSMO_Area_square_ang 359.28

PM7_COSMO_Volue_cubic_ang 391.57

PM7_Electron_Affinity_ev 1.502

PM7_Ionization_Energy_ev 9.285

PM7_Energy_Gap_ev 7.783

PM7_Global_Hardness_ev 3.8915

PM7_Global_Softness_ev 0.2569703199280483

PM7_Chemical_Potential_ev -5.3935

PM7_Electronigativity_ev 5.3935

PM7_Back_Donation_Energy_ev -0.972875

PM7_Electrophilicity_ev 3.7376130348194785

OPENEYE_Name 7-[(1~{E},3~{E})-4-(5,5-dimethyl-4-oxo-2-furyl)penta-1,3-dienyl]chromen-2-one

SMILES c1cc(cc2c1ccc(=O)o2)C=CC=C(C3=CC(=O)C(O3)(C)C)C

Canonical_SMILES O=c1ccc2c(o1)cc(cc2)/C=C/C=C(/C1=CC(=O)C(O1)(C)C)C

InChI 1/C20H18O4/c1-13(16-12-18(21)20(2,3)24-16)5-4-6-14-7-8-15-9-10-19(22)23-17(15)11-14/h4-12H,1-3H3

InChI_3D 1S/C20H18O4/c1-13(16-12-18(21)20(2,3)24-16)5-4-6-14-7-8-15-9-10-19(22)23-17(15)11-14/h4-12H,1-3H3/b6-4+,13-5+

AuxInfo 1/0/N:18,19,20,14,15,13,2,1,7,8,3,9,16,5,4,10,6,11,12,17,21,22,23,24/E:(2,3)/rA:42nCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;d7;;d9;s9;s8;s5;w13;s14;s10w15;s11;s16;s17;s17;d11;d12;s6s12;s10s17;s1;s2;s3;s7;s8;s9;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;.3034,5.8764,0;.2049,4.8813,0;1.2823,6.088,0;3.4774,1.0034,0;-1.5182,1.8762,0;-1.5212,2.8761,0;-.6566,3.3787,0;-.6596,4.3787,0;1.7881,5.2235,0;-1.5272,4.8761,0;2.9649,3.9283,0;2.5941,5.8154,0;1.6848,7.0034,0;4.3446,1.5014,0;2.6052,1.5109,0;1.1188,4.4744,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-.0697,6.2092,0;-1.9504,1.6249,0;-1.9549,3.1249,0;-.2229,3.13,0;-1.2784,5.3099,0;-1.7759,4.4424,0;-1.9609,5.1248,0;2.5949,3.592,0;3.335,4.2645,0;3.3011,3.5582,0;2.8901,5.4125,0;2.2981,6.2184,0;2.9971,6.1114,0;

Duplicates CHEMBL108724

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108724.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108724.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108724.sdf

Formula	C₂₀H₁₈O₄
MW	322.36
InChIKey	FLAXIPRSRWEWJF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.99
logP	4.0143
PSA	56.51
MR	94.099
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.09094
PM7_Total_Energy_ev	-3879.08767
PM7_Electronic_Energy_ev	-26772.88258
PM7_Dipole_Debye	2.01923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.285
PM7_LUMO_Energy_ev	-1.502
PM7_COSMO_Area_square_ang	359.28
PM7_COSMO_Volue_cubic_ang	391.57
PM7_Electron_Affinity_ev	1.502
PM7_Ionization_Energy_ev	9.285
PM7_Energy_Gap_ev	7.783
PM7_Global_Hardness_ev	3.8915
PM7_Global_Softness_ev	0.2569703199280483
PM7_Chemical_Potential_ev	-5.3935
PM7_Electronigativity_ev	5.3935
PM7_Back_Donation_Energy_ev	-0.972875
PM7_Electrophilicity_ev	3.7376130348194785
OPENEYE_Name	7-[(1~{E},3~{E})-4-(5,5-dimethyl-4-oxo-2-furyl)penta-1,3-dienyl]chromen-2-one
SMILES	c1cc(cc2c1ccc(=O)o2)C=CC=C(C3=CC(=O)C(O3)(C)C)C
Canonical_SMILES	O=c1ccc2c(o1)cc(cc2)/C=C/C=C(/C1=CC(=O)C(O1)(C)C)C
InChI	1/C20H18O4/c1-13(16-12-18(21)20(2,3)24-16)5-4-6-14-7-8-15-9-10-19(22)23-17(15)11-14/h4-12H,1-3H3
InChI_3D	1S/C20H18O4/c1-13(16-12-18(21)20(2,3)24-16)5-4-6-14-7-8-15-9-10-19(22)23-17(15)11-14/h4-12H,1-3H3/b6-4+,13-5+
AuxInfo	1/0/N:18,19,20,14,15,13,2,1,7,8,3,9,16,5,4,10,6,11,12,17,21,22,23,24/E:(2,3)/rA:42nCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;d7;;d9;s9;s8;s5;w13;s14;s10w15;s11;s16;s17;s17;d11;d12;s6s12;s10s17;s1;s2;s3;s7;s8;s9;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;.3034,5.8764,0;.2049,4.8813,0;1.2823,6.088,0;3.4774,1.0034,0;-1.5182,1.8762,0;-1.5212,2.8761,0;-.6566,3.3787,0;-.6596,4.3787,0;1.7881,5.2235,0;-1.5272,4.8761,0;2.9649,3.9283,0;2.5941,5.8154,0;1.6848,7.0034,0;4.3446,1.5014,0;2.6052,1.5109,0;1.1188,4.4744,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-.0697,6.2092,0;-1.9504,1.6249,0;-1.9549,3.1249,0;-.2229,3.13,0;-1.2784,5.3099,0;-1.7759,4.4424,0;-1.9609,5.1248,0;2.5949,3.592,0;3.335,4.2645,0;3.3011,3.5582,0;2.8901,5.4125,0;2.2981,6.2184,0;2.9971,6.1114,0;
Duplicates	CHEMBL108724
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108724.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108724.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108724.sdf