CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105656 (5864)

Formula C₁₀H₈BrFO

MW 243.08

InChIKey ZSOMEPSFKDCBMZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 3.1904

PSA 17.07

MR 54.005

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.13894

PM7_Total_Energy_ev -2319.03381

PM7_Electronic_Energy_ev -11255.87748

PM7_Dipole_Debye 2.80611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.787

PM7_LUMO_Energy_ev -1.234

PM7_COSMO_Area_square_ang 227.3

PM7_COSMO_Volue_cubic_ang 229.85

PM7_Electron_Affinity_ev 1.234

PM7_Ionization_Energy_ev 9.787

PM7_Energy_Gap_ev 8.553

PM7_Global_Hardness_ev 4.2765

PM7_Global_Softness_ev 0.233836080907284

PM7_Chemical_Potential_ev -5.5105

PM7_Electronigativity_ev 5.5105

PM7_Back_Donation_Energy_ev -1.069125

PM7_Electrophilicity_ev 3.550287647609026

OPENEYE_Name (~{E})-4-(5-bromo-2-fluoro-phenyl)but-3-en-2-one

SMILES c1cc(cc(c1F)C=CC(=O)C)Br

Canonical_SMILES CC(=O)/C=C/c1cc(Br)ccc1F

InChI 1/C10H8BrFO/c1-7(13)2-3-8-6-9(11)4-5-10(8)12/h2-6H,1H3

InChI_3D 1S/C10H8BrFO/c1-7(13)2-3-8-6-9(11)4-5-10(8)12/h2-6H,1H3/b3-2+

AuxInfo 1/0/N:10,8,7,2,1,3,9,4,6,5,13,12,11/rA:21nCCCCCCCCCCOFBrHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;w7;s8;s9;d9;s5;s6;s1;s2;s3;s7;s8;s10;s10;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;2.5952,-2.505,0;3.4634,-1.0063,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;1.298,-1.2531,0;2.0952,-2.5043,0;3.0952,-2.5057,0;2.5945,-3.005,0;

Duplicates CHEMBL105656

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105656.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105656.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105656.sdf

Formula	C₁₀H₈BrFO
MW	243.08
InChIKey	ZSOMEPSFKDCBMZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	3.1904
PSA	17.07
MR	54.005
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.13894
PM7_Total_Energy_ev	-2319.03381
PM7_Electronic_Energy_ev	-11255.87748
PM7_Dipole_Debye	2.80611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.787
PM7_LUMO_Energy_ev	-1.234
PM7_COSMO_Area_square_ang	227.3
PM7_COSMO_Volue_cubic_ang	229.85
PM7_Electron_Affinity_ev	1.234
PM7_Ionization_Energy_ev	9.787
PM7_Energy_Gap_ev	8.553
PM7_Global_Hardness_ev	4.2765
PM7_Global_Softness_ev	0.233836080907284
PM7_Chemical_Potential_ev	-5.5105
PM7_Electronigativity_ev	5.5105
PM7_Back_Donation_Energy_ev	-1.069125
PM7_Electrophilicity_ev	3.550287647609026
OPENEYE_Name	(~{E})-4-(5-bromo-2-fluoro-phenyl)but-3-en-2-one
SMILES	c1cc(cc(c1F)C=CC(=O)C)Br
Canonical_SMILES	CC(=O)/C=C/c1cc(Br)ccc1F
InChI	1/C10H8BrFO/c1-7(13)2-3-8-6-9(11)4-5-10(8)12/h2-6H,1H3
InChI_3D	1S/C10H8BrFO/c1-7(13)2-3-8-6-9(11)4-5-10(8)12/h2-6H,1H3/b3-2+
AuxInfo	1/0/N:10,8,7,2,1,3,9,4,6,5,13,12,11/rA:21nCCCCCCCCCCOFBrHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;w7;s8;s9;d9;s5;s6;s1;s2;s3;s7;s8;s10;s10;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;2.5952,-2.505,0;3.4634,-1.0063,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;1.298,-1.2531,0;2.0952,-2.5043,0;3.0952,-2.5057,0;2.5945,-3.005,0;
Duplicates	CHEMBL105656
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105656.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105656.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105656.sdf