CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198777 (2541710)

Formula C₁₅H₁₀F₂O₂

MW 260.24

InChIKey AMAFPJBNGFHOJG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.51

logP 3.5665

PSA 37.3

MR 68.1875

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.14031

PM7_Total_Energy_ev -3498.29344

PM7_Electronic_Energy_ev -19102.80112

PM7_Dipole_Debye 3.051

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.437

PM7_LUMO_Energy_ev -1.306

PM7_COSMO_Area_square_ang 280.34

PM7_COSMO_Volue_cubic_ang 294.67

PM7_Electron_Affinity_ev 1.306

PM7_Ionization_Energy_ev 9.437

PM7_Energy_Gap_ev 8.131

PM7_Global_Hardness_ev 4.0655

PM7_Global_Softness_ev 0.24597220514081908

PM7_Chemical_Potential_ev -5.3715

PM7_Electronigativity_ev 5.3715

PM7_Back_Donation_Energy_ev -1.016375

PM7_Electrophilicity_ev 3.5485195240437832

OPENEYE_Name (~{E})-1-(3,5-difluorophenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one

SMILES c1cc(ccc1C=CC(=O)c2cc(cc(c2)F)F)O

Canonical_SMILES Oc1ccc(cc1)/C=C/C(=O)c1cc(F)cc(c1)F

InChI 1/C15H10F2O2/c16-12-7-11(8-13(17)9-12)15(19)6-3-10-1-4-14(18)5-2-10/h1-9,18H

InChI_3D 1S/C15H10F2O2/c16-12-7-11(8-13(17)9-12)15(19)6-3-10-1-4-14(18)5-2-10/h1-9,18H/b6-3+

AuxInfo 1/0/N:1,2,13,3,4,14,5,6,7,8,9,11,12,10,15,18,19,17,16/E:(1,2)(4,5)(7,8)(12,13)(16,17)/rA:29nCCCCCCCCCCCCCCCOOFFHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s3d4;s5d7;d6s7;s8;w13;s9s14;d15;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7335,-4,0;2.6033,-2.4987,0;3.4686,-4.0025,0;;1.7321,-3,0;0,2.0104,0;2.5974,-4.5038,0;3.476,-2.9974,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;0,-3,0;0,3.0104,0;2.5945,-5.5038,0;4.3428,-2.4986,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,-4.2494,0;2.6026,-1.9987,0;3.9005,-4.2544,0;-.433,-1.25,0;1.299,-1.25,0;-.433,3.2604,0;

Duplicates CHEMBL5198777

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198777.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198777.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198777.sdf

Formula	C₁₅H₁₀F₂O₂
MW	260.24
InChIKey	AMAFPJBNGFHOJG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.51
logP	3.5665
PSA	37.3
MR	68.1875
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.14031
PM7_Total_Energy_ev	-3498.29344
PM7_Electronic_Energy_ev	-19102.80112
PM7_Dipole_Debye	3.051
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.437
PM7_LUMO_Energy_ev	-1.306
PM7_COSMO_Area_square_ang	280.34
PM7_COSMO_Volue_cubic_ang	294.67
PM7_Electron_Affinity_ev	1.306
PM7_Ionization_Energy_ev	9.437
PM7_Energy_Gap_ev	8.131
PM7_Global_Hardness_ev	4.0655
PM7_Global_Softness_ev	0.24597220514081908
PM7_Chemical_Potential_ev	-5.3715
PM7_Electronigativity_ev	5.3715
PM7_Back_Donation_Energy_ev	-1.016375
PM7_Electrophilicity_ev	3.5485195240437832
OPENEYE_Name	(~{E})-1-(3,5-difluorophenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILES	c1cc(ccc1C=CC(=O)c2cc(cc(c2)F)F)O
Canonical_SMILES	Oc1ccc(cc1)/C=C/C(=O)c1cc(F)cc(c1)F
InChI	1/C15H10F2O2/c16-12-7-11(8-13(17)9-12)15(19)6-3-10-1-4-14(18)5-2-10/h1-9,18H
InChI_3D	1S/C15H10F2O2/c16-12-7-11(8-13(17)9-12)15(19)6-3-10-1-4-14(18)5-2-10/h1-9,18H/b6-3+
AuxInfo	1/0/N:1,2,13,3,4,14,5,6,7,8,9,11,12,10,15,18,19,17,16/E:(1,2)(4,5)(7,8)(12,13)(16,17)/rA:29nCCCCCCCCCCCCCCCOOFFHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s3d4;s5d7;d6s7;s8;w13;s9s14;d15;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7335,-4,0;2.6033,-2.4987,0;3.4686,-4.0025,0;;1.7321,-3,0;0,2.0104,0;2.5974,-4.5038,0;3.476,-2.9974,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;0,-3,0;0,3.0104,0;2.5945,-5.5038,0;4.3428,-2.4986,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,-4.2494,0;2.6026,-1.9987,0;3.9005,-4.2544,0;-.433,-1.25,0;1.299,-1.25,0;-.433,3.2604,0;
Duplicates	CHEMBL5198777
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198777.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198777.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198777.sdf