CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196238 (2539003)

Formula C₁₆H₁₃FO₃

MW 272.28

InChIKey JDCFKVBPLIDCLK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 3.4414

PSA 57.53

MR 75.2185

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.58053

PM7_Total_Energy_ev -3491.70079

PM7_Electronic_Energy_ev -21018.74349

PM7_Dipole_Debye 4.12897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.264

PM7_LUMO_Energy_ev -0.868

PM7_COSMO_Area_square_ang 298.5

PM7_COSMO_Volue_cubic_ang 314.12

PM7_Electron_Affinity_ev 0.868

PM7_Ionization_Energy_ev 9.264

PM7_Energy_Gap_ev 8.396

PM7_Global_Hardness_ev 4.198

PM7_Global_Softness_ev 0.23820867079561697

PM7_Chemical_Potential_ev -5.066

PM7_Electronigativity_ev 5.066

PM7_Back_Donation_Energy_ev -1.0495

PM7_Electrophilicity_ev 3.0567360647927586

OPENEYE_Name (~{E})-1-(2,4-dihydroxy-5-methyl-phenyl)-3-(4-fluorophenyl)prop-2-en-1-one

SMILES c1cc(ccc1C=CC(=O)c2cc(c(cc2O)O)C)F

Canonical_SMILES Fc1ccc(cc1)/C=C/C(=O)c1cc(C)c(cc1O)O

InChI 1/C16H13FO3/c1-10-8-13(16(20)9-15(10)19)14(18)7-4-11-2-5-12(17)6-3-11/h2-9,19-20H,1H3

InChI_3D 1S/C16H13FO3/c1-10-8-13(16(20)9-15(10)19)14(18)7-4-11-2-5-12(17)6-3-11/h2-9,19-20H,1H3/b7-4+

AuxInfo 1/0/N:16,1,2,13,3,4,14,5,6,9,7,12,8,15,11,10,20,17,19,18/E:(2,3)(5,6)/rA:33nCCCCCCCCCCCCCCCCOOOFHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s5;d6s8;s6d9;s3d4;s7;w13;s8s14;s9;d15;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s16;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.5141,-2.8725,0;1.5171,-4.8776,0;;.6495,-3.375,0;2.3846,-3.3751,0;.6466,-4.375,0;2.3906,-4.3802,0;0,2.0104,0;0,-1,0;-.866,-1.5,0;-.866,-2.5,0;3.2492,-2.8725,0;-1.7321,-3,0;-.2201,-4.8738,0;3.2566,-4.8802,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.5134,-2.3725,0;1.5157,-5.3776,0;.433,-1.25,0;-1.299,-1.25,0;2.9979,-2.4402,0;3.5005,-3.3048,0;3.6815,-2.6212,0;-.2209,-5.3738,0;3.6896,-4.6302,0;

Duplicates CHEMBL5196238

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196238.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196238.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196238.sdf

Formula	C₁₆H₁₃FO₃
MW	272.28
InChIKey	JDCFKVBPLIDCLK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	3.4414
PSA	57.53
MR	75.2185
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.58053
PM7_Total_Energy_ev	-3491.70079
PM7_Electronic_Energy_ev	-21018.74349
PM7_Dipole_Debye	4.12897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.264
PM7_LUMO_Energy_ev	-0.868
PM7_COSMO_Area_square_ang	298.5
PM7_COSMO_Volue_cubic_ang	314.12
PM7_Electron_Affinity_ev	0.868
PM7_Ionization_Energy_ev	9.264
PM7_Energy_Gap_ev	8.396
PM7_Global_Hardness_ev	4.198
PM7_Global_Softness_ev	0.23820867079561697
PM7_Chemical_Potential_ev	-5.066
PM7_Electronigativity_ev	5.066
PM7_Back_Donation_Energy_ev	-1.0495
PM7_Electrophilicity_ev	3.0567360647927586
OPENEYE_Name	(~{E})-1-(2,4-dihydroxy-5-methyl-phenyl)-3-(4-fluorophenyl)prop-2-en-1-one
SMILES	c1cc(ccc1C=CC(=O)c2cc(c(cc2O)O)C)F
Canonical_SMILES	Fc1ccc(cc1)/C=C/C(=O)c1cc(C)c(cc1O)O
InChI	1/C16H13FO3/c1-10-8-13(16(20)9-15(10)19)14(18)7-4-11-2-5-12(17)6-3-11/h2-9,19-20H,1H3
InChI_3D	1S/C16H13FO3/c1-10-8-13(16(20)9-15(10)19)14(18)7-4-11-2-5-12(17)6-3-11/h2-9,19-20H,1H3/b7-4+
AuxInfo	1/0/N:16,1,2,13,3,4,14,5,6,9,7,12,8,15,11,10,20,17,19,18/E:(2,3)(5,6)/rA:33nCCCCCCCCCCCCCCCCOOOFHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s5;d6s8;s6d9;s3d4;s7;w13;s8s14;s9;d15;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s16;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.5141,-2.8725,0;1.5171,-4.8776,0;;.6495,-3.375,0;2.3846,-3.3751,0;.6466,-4.375,0;2.3906,-4.3802,0;0,2.0104,0;0,-1,0;-.866,-1.5,0;-.866,-2.5,0;3.2492,-2.8725,0;-1.7321,-3,0;-.2201,-4.8738,0;3.2566,-4.8802,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.5134,-2.3725,0;1.5157,-5.3776,0;.433,-1.25,0;-1.299,-1.25,0;2.9979,-2.4402,0;3.5005,-3.3048,0;3.6815,-2.6212,0;-.2209,-5.3738,0;3.6896,-4.6302,0;
Duplicates	CHEMBL5196238
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196238.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196238.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196238.sdf