CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106531 (6896)

Formula C₁₈H₂₀O₃

MW 284.35

InChIKey DZFAQJFVLVHCSF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.09

logP 3.9165

PSA 35.53

MR 84.549

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.30168

PM7_Total_Energy_ev -3365.38759

PM7_Electronic_Energy_ev -22677.88816

PM7_Dipole_Debye 5.13349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.719

PM7_LUMO_Energy_ev -0.906

PM7_COSMO_Area_square_ang 338.54

PM7_COSMO_Volue_cubic_ang 363.93

PM7_Electron_Affinity_ev 0.906

PM7_Ionization_Energy_ev 8.719

PM7_Energy_Gap_ev 7.813

PM7_Global_Hardness_ev 3.9065

PM7_Global_Softness_ev 0.2559836170485089

PM7_Chemical_Potential_ev -4.8125

PM7_Electronigativity_ev 4.8125

PM7_Back_Donation_Energy_ev -0.976625

PM7_Electrophilicity_ev 2.9643102841418147

OPENEYE_Name 5-[(1~{E},3~{E})-4-(4-methoxyphenyl)-1-methyl-buta-1,3-dienyl]-2,2-dimethyl-furan-3-one

SMILES c1cc(ccc1C=CC=C(C2=CC(=O)C(O2)(C)C)C)OC

Canonical_SMILES COc1ccc(cc1)/C=C/C=C(/C1=CC(=O)C(O1)(C)C)C

InChI 1/C18H20O3/c1-13(16-12-17(19)18(2,3)21-16)6-5-7-14-8-10-15(20-4)11-9-14/h5-12H,1-4H3

InChI_3D 1S/C18H20O3/c1-13(16-12-17(19)18(2,3)21-16)6-5-7-14-8-10-15(20-4)11-9-14/h5-12H,1-4H3/b7-5+,13-6+

AuxInfo 1/0/N:15,16,17,18,11,12,10,1,2,3,4,7,13,5,6,8,9,14,19,21,20/E:(2,3)(8,9)(10,11)/rA:41nCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s5;w10;s11;s8w12;s9;s13;s14;s14;;d9;s8s14;s6s18;s1;s2;s3;s4;s7;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:-3.0716,-2.7019,0;-1.3747,-2.3404,0;-2.8622,-3.685,0;-1.1653,-3.3236,0;-2.3268,-2.0346,0;-1.908,-4.0009,0;;-.3065,.9518,0;1.0015,0,0;-2.5351,-1.0565,0;-1.7922,-.3871,0;-2.0006,.591,0;-1.2577,1.2604,0;1.3133,.9518,0;-1.466,2.2385,0;2.1899,2.4664,0;2.2261,.5435,0;-2.4426,-5.6484,0;1.5883,-.8097,0;.5008,1.5426,0;-1.6997,-4.9789,0;-3.547,-2.5469,0;-1.0037,-2.0052,0;-3.2346,-4.0186,0;-.6892,-3.4765,0;-.2944,-.4041,0;-3.0107,-.9022,0;-1.3166,-.5414,0;-2.4761,.7453,0;-.977,2.3426,0;-1.955,2.1343,0;-1.5702,2.7275,0;1.7572,2.7169,0;2.6227,2.216,0;2.4404,2.8992,0;2.022,.0871,0;2.4303,.9999,0;2.6826,.3393,0;-2.7773,-5.2769,0;-2.1078,-6.0198,0;-2.814,-5.9831,0;

Duplicates CHEMBL106531

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106531.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106531.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106531.sdf

Formula	C₁₈H₂₀O₃
MW	284.35
InChIKey	DZFAQJFVLVHCSF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.09
logP	3.9165
PSA	35.53
MR	84.549
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.30168
PM7_Total_Energy_ev	-3365.38759
PM7_Electronic_Energy_ev	-22677.88816
PM7_Dipole_Debye	5.13349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.719
PM7_LUMO_Energy_ev	-0.906
PM7_COSMO_Area_square_ang	338.54
PM7_COSMO_Volue_cubic_ang	363.93
PM7_Electron_Affinity_ev	0.906
PM7_Ionization_Energy_ev	8.719
PM7_Energy_Gap_ev	7.813
PM7_Global_Hardness_ev	3.9065
PM7_Global_Softness_ev	0.2559836170485089
PM7_Chemical_Potential_ev	-4.8125
PM7_Electronigativity_ev	4.8125
PM7_Back_Donation_Energy_ev	-0.976625
PM7_Electrophilicity_ev	2.9643102841418147
OPENEYE_Name	5-[(1~{E},3~{E})-4-(4-methoxyphenyl)-1-methyl-buta-1,3-dienyl]-2,2-dimethyl-furan-3-one
SMILES	c1cc(ccc1C=CC=C(C2=CC(=O)C(O2)(C)C)C)OC
Canonical_SMILES	COc1ccc(cc1)/C=C/C=C(/C1=CC(=O)C(O1)(C)C)C
InChI	1/C18H20O3/c1-13(16-12-17(19)18(2,3)21-16)6-5-7-14-8-10-15(20-4)11-9-14/h5-12H,1-4H3
InChI_3D	1S/C18H20O3/c1-13(16-12-17(19)18(2,3)21-16)6-5-7-14-8-10-15(20-4)11-9-14/h5-12H,1-4H3/b7-5+,13-6+
AuxInfo	1/0/N:15,16,17,18,11,12,10,1,2,3,4,7,13,5,6,8,9,14,19,21,20/E:(2,3)(8,9)(10,11)/rA:41nCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s5;w10;s11;s8w12;s9;s13;s14;s14;;d9;s8s14;s6s18;s1;s2;s3;s4;s7;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:-3.0716,-2.7019,0;-1.3747,-2.3404,0;-2.8622,-3.685,0;-1.1653,-3.3236,0;-2.3268,-2.0346,0;-1.908,-4.0009,0;;-.3065,.9518,0;1.0015,0,0;-2.5351,-1.0565,0;-1.7922,-.3871,0;-2.0006,.591,0;-1.2577,1.2604,0;1.3133,.9518,0;-1.466,2.2385,0;2.1899,2.4664,0;2.2261,.5435,0;-2.4426,-5.6484,0;1.5883,-.8097,0;.5008,1.5426,0;-1.6997,-4.9789,0;-3.547,-2.5469,0;-1.0037,-2.0052,0;-3.2346,-4.0186,0;-.6892,-3.4765,0;-.2944,-.4041,0;-3.0107,-.9022,0;-1.3166,-.5414,0;-2.4761,.7453,0;-.977,2.3426,0;-1.955,2.1343,0;-1.5702,2.7275,0;1.7572,2.7169,0;2.6227,2.216,0;2.4404,2.8992,0;2.022,.0871,0;2.4303,.9999,0;2.6826,.3393,0;-2.7773,-5.2769,0;-2.1078,-6.0198,0;-2.814,-5.9831,0;
Duplicates	CHEMBL106531
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106531.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106531.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106531.sdf