CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105507 (5712)

Formula C₁₇H₁₆O₂

MW 252.31

InChIKey PWNCWNHMBUMBLU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.11

logP 3.8678

PSA 26.3

MR 77.326

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.87666

PM7_Total_Energy_ev -2893.54645

PM7_Electronic_Energy_ev -18207.20364

PM7_Dipole_Debye 4.59801

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.029

PM7_LUMO_Energy_ev -0.569

PM7_COSMO_Area_square_ang 309.1

PM7_COSMO_Volue_cubic_ang 321.37

PM7_Electron_Affinity_ev 0.569

PM7_Ionization_Energy_ev 9.029

PM7_Energy_Gap_ev 8.46

PM7_Global_Hardness_ev 4.23

PM7_Global_Softness_ev 0.2364066193853428

PM7_Chemical_Potential_ev -4.799

PM7_Electronigativity_ev 4.799

PM7_Back_Donation_Energy_ev -1.0575

PM7_Electrophilicity_ev 2.722269621749409

OPENEYE_Name (~{E})-4-(4-benzyloxyphenyl)but-3-en-2-one

SMILES c1ccc(cc1)COc2ccc(cc2)C=CC(=O)C

Canonical_SMILES CC(=O)/C=C/c1ccc(cc1)OCc1ccccc1

InChI 1/C17H16O2/c1-14(18)7-8-15-9-11-17(12-10-15)19-13-16-5-3-2-4-6-16/h2-12H,13H2,1H3

InChI_3D 1S/C17H16O2/c1-14(18)7-8-15-9-11-17(12-10-15)19-13-16-5-3-2-4-6-16/h2-12H,13H2,1H3/b8-7+

AuxInfo 1/0/N:16,1,2,3,6,7,14,13,4,5,8,9,17,15,10,11,12,18,19/E:(3,4)(5,6)(9,10)(11,12)/rA:35nCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;w13;s14;s15;s11;d15;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s16;s16;s16;s17;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;2.61,4.5156,0;1.7425,6.0181,0;-.8675,1.5027,0;.8675,1.5027,0;1.7395,4.013,0;.872,5.5155,0;2.6071,5.5156,0;0,2.0104,0;.866,4.5104,0;3.4731,6.0156,0;3.4731,7.0156,0;4.3391,7.5156,0;4.3391,8.5156,0;0,3.0104,0;5.2052,7.0156,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.0434,4.2662,0;1.7432,6.5181,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7409,3.513,0;.4397,5.7668,0;3.9061,5.7656,0;3.0401,7.2656,0;3.8391,8.5156,0;4.8391,8.5156,0;4.3391,9.0156,0;-.5,3.0104,0;.5,3.0104,0;

Duplicates CHEMBL105507

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105507.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105507.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105507.sdf

Formula	C₁₇H₁₆O₂
MW	252.31
InChIKey	PWNCWNHMBUMBLU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.11
logP	3.8678
PSA	26.3
MR	77.326
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.87666
PM7_Total_Energy_ev	-2893.54645
PM7_Electronic_Energy_ev	-18207.20364
PM7_Dipole_Debye	4.59801
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.029
PM7_LUMO_Energy_ev	-0.569
PM7_COSMO_Area_square_ang	309.1
PM7_COSMO_Volue_cubic_ang	321.37
PM7_Electron_Affinity_ev	0.569
PM7_Ionization_Energy_ev	9.029
PM7_Energy_Gap_ev	8.46
PM7_Global_Hardness_ev	4.23
PM7_Global_Softness_ev	0.2364066193853428
PM7_Chemical_Potential_ev	-4.799
PM7_Electronigativity_ev	4.799
PM7_Back_Donation_Energy_ev	-1.0575
PM7_Electrophilicity_ev	2.722269621749409
OPENEYE_Name	(~{E})-4-(4-benzyloxyphenyl)but-3-en-2-one
SMILES	c1ccc(cc1)COc2ccc(cc2)C=CC(=O)C
Canonical_SMILES	CC(=O)/C=C/c1ccc(cc1)OCc1ccccc1
InChI	1/C17H16O2/c1-14(18)7-8-15-9-11-17(12-10-15)19-13-16-5-3-2-4-6-16/h2-12H,13H2,1H3
InChI_3D	1S/C17H16O2/c1-14(18)7-8-15-9-11-17(12-10-15)19-13-16-5-3-2-4-6-16/h2-12H,13H2,1H3/b8-7+
AuxInfo	1/0/N:16,1,2,3,6,7,14,13,4,5,8,9,17,15,10,11,12,18,19/E:(3,4)(5,6)(9,10)(11,12)/rA:35nCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;w13;s14;s15;s11;d15;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s16;s16;s16;s17;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;2.61,4.5156,0;1.7425,6.0181,0;-.8675,1.5027,0;.8675,1.5027,0;1.7395,4.013,0;.872,5.5155,0;2.6071,5.5156,0;0,2.0104,0;.866,4.5104,0;3.4731,6.0156,0;3.4731,7.0156,0;4.3391,7.5156,0;4.3391,8.5156,0;0,3.0104,0;5.2052,7.0156,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.0434,4.2662,0;1.7432,6.5181,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7409,3.513,0;.4397,5.7668,0;3.9061,5.7656,0;3.0401,7.2656,0;3.8391,8.5156,0;4.8391,8.5156,0;4.3391,9.0156,0;-.5,3.0104,0;.5,3.0104,0;
Duplicates	CHEMBL105507
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105507.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105507.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105507.sdf