CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105496 (5703)

Formula C₁₆H₁₄O₂

MW 238.29

InChIKey XUFXKBJMCRJATM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 4

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 3.98

logP 3.5913

PSA 26.3

MR 72.7405

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.11825

PM7_Total_Energy_ev -2743.46487

PM7_Electronic_Energy_ev -16779.48116

PM7_Dipole_Debye 4.35853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.046

PM7_LUMO_Energy_ev -0.771

PM7_COSMO_Area_square_ang 284.9

PM7_COSMO_Volue_cubic_ang 299.53

PM7_Electron_Affinity_ev 0.771

PM7_Ionization_Energy_ev 9.046

PM7_Energy_Gap_ev 8.275

PM7_Global_Hardness_ev 4.1375

PM7_Global_Softness_ev 0.24169184290030213

PM7_Chemical_Potential_ev -4.9085

PM7_Electronigativity_ev 4.9085

PM7_Back_Donation_Energy_ev -1.034375

PM7_Electrophilicity_ev 2.9115857703927492

OPENEYE_Name (~{E})-3-(4-methoxyphenyl)-1-phenyl-prop-2-en-1-one

SMILES c1ccc(cc1)C(=O)C=Cc2ccc(cc2)OC

Canonical_SMILES COc1ccc(cc1)/C=C/C(=O)c1ccccc1

InChI 1/C16H14O2/c1-18-15-10-7-13(8-11-15)9-12-16(17)14-5-3-2-4-6-14/h2-12H,1H3

InChI_3D 1S/C16H14O2/c1-18-15-10-7-13(8-11-15)9-12-16(17)14-5-3-2-4-6-14/h2-12H,1H3/b12-9+

AuxInfo 1/0/N:16,1,2,3,4,5,6,7,13,8,9,14,10,11,12,15,17,18/E:(3,4)(5,6)(7,8)(10,11)/rA:32nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;s10;w13;s11s14;;d15;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s16;s16;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7291,6.0104,0;2.5966,4.5079,0;2.5997,6.513,0;3.4672,5.0105,0;1.7321,5.0104,0;0,2.0104,0;3.4731,6.0156,0;.866,4.5104,0;.866,3.5104,0;0,3.0104,0;4.3391,7.5156,0;-.866,3.5104,0;4.3391,6.5156,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2958,6.2598,0;2.5959,4.0079,0;2.5982,7.013,0;3.8994,4.7592,0;.433,4.7604,0;1.299,3.2604,0;3.8391,7.5156,0;4.8391,7.5156,0;4.3391,8.0156,0;

Duplicates CHEMBL105496

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105496.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105496.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105496.sdf

Formula	C₁₆H₁₄O₂
MW	238.29
InChIKey	XUFXKBJMCRJATM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	4
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	3.98
logP	3.5913
PSA	26.3
MR	72.7405
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.11825
PM7_Total_Energy_ev	-2743.46487
PM7_Electronic_Energy_ev	-16779.48116
PM7_Dipole_Debye	4.35853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.046
PM7_LUMO_Energy_ev	-0.771
PM7_COSMO_Area_square_ang	284.9
PM7_COSMO_Volue_cubic_ang	299.53
PM7_Electron_Affinity_ev	0.771
PM7_Ionization_Energy_ev	9.046
PM7_Energy_Gap_ev	8.275
PM7_Global_Hardness_ev	4.1375
PM7_Global_Softness_ev	0.24169184290030213
PM7_Chemical_Potential_ev	-4.9085
PM7_Electronigativity_ev	4.9085
PM7_Back_Donation_Energy_ev	-1.034375
PM7_Electrophilicity_ev	2.9115857703927492
OPENEYE_Name	(~{E})-3-(4-methoxyphenyl)-1-phenyl-prop-2-en-1-one
SMILES	c1ccc(cc1)C(=O)C=Cc2ccc(cc2)OC
Canonical_SMILES	COc1ccc(cc1)/C=C/C(=O)c1ccccc1
InChI	1/C16H14O2/c1-18-15-10-7-13(8-11-15)9-12-16(17)14-5-3-2-4-6-14/h2-12H,1H3
InChI_3D	1S/C16H14O2/c1-18-15-10-7-13(8-11-15)9-12-16(17)14-5-3-2-4-6-14/h2-12H,1H3/b12-9+
AuxInfo	1/0/N:16,1,2,3,4,5,6,7,13,8,9,14,10,11,12,15,17,18/E:(3,4)(5,6)(7,8)(10,11)/rA:32nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;s10;w13;s11s14;;d15;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s16;s16;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7291,6.0104,0;2.5966,4.5079,0;2.5997,6.513,0;3.4672,5.0105,0;1.7321,5.0104,0;0,2.0104,0;3.4731,6.0156,0;.866,4.5104,0;.866,3.5104,0;0,3.0104,0;4.3391,7.5156,0;-.866,3.5104,0;4.3391,6.5156,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2958,6.2598,0;2.5959,4.0079,0;2.5982,7.013,0;3.8994,4.7592,0;.433,4.7604,0;1.299,3.2604,0;3.8391,7.5156,0;4.8391,7.5156,0;4.3391,8.0156,0;
Duplicates	CHEMBL105496
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105496.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105496.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105496.sdf