CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107752 (8294)

Formula C₁₀H₈BrFO

MW 243.08

InChIKey KAVRMAUXHLBXNN-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 -46.93833

PM7_Total_Energy_ev -2319.02955

PM7_Electronic_Energy_ev -11219.32643

PM7_Dipole_Debye 3.61327

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.74

PM7_LUMO_Energy_ev -1.257

PM7_COSMO_Area_square_ang 227.6

PM7_COSMO_Volue_cubic_ang 230.48

PM7_Electron_Affinity_ev 1.257

PM7_Ionization_Energy_ev 9.74

PM7_Energy_Gap_ev 8.483

PM7_Global_Hardness_ev 4.2415

PM7_Global_Softness_ev 0.23576564894494872

PM7_Chemical_Potential_ev -5.4985

PM7_Electronigativity_ev 5.4985

PM7_Back_Donation_Energy_ev -1.060375

PM7_Electrophilicity_ev 3.5640106389249087

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

SMILES c1cc(cc(c1C=CC(=O)C)F)Br

Canonical_SMILES CC(=O)/C=C/c1ccc(cc1F)Br

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

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

AuxInfo 1/0/N:10,8,7,1,2,3,9,4,6,5,13,12,11/rA:21nCCCCCCCCCCOFBrHHHHHHHH/rB:d1;;s1;s3d4;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;0,-1,0;.866,-1.5,0;.866,-2.5,0;1.7321,-3,0;0,-3,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;1.9821,-2.567,0;1.4821,-3.433,0;2.1651,-3.25,0;

Duplicates CHEMBL107752

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107752.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107752.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107752.sdf

Formula	C₁₀H₈BrFO
MW	243.08
InChIKey	KAVRMAUXHLBXNN-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	-46.93833
PM7_Total_Energy_ev	-2319.02955
PM7_Electronic_Energy_ev	-11219.32643
PM7_Dipole_Debye	3.61327
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.74
PM7_LUMO_Energy_ev	-1.257
PM7_COSMO_Area_square_ang	227.6
PM7_COSMO_Volue_cubic_ang	230.48
PM7_Electron_Affinity_ev	1.257
PM7_Ionization_Energy_ev	9.74
PM7_Energy_Gap_ev	8.483
PM7_Global_Hardness_ev	4.2415
PM7_Global_Softness_ev	0.23576564894494872
PM7_Chemical_Potential_ev	-5.4985
PM7_Electronigativity_ev	5.4985
PM7_Back_Donation_Energy_ev	-1.060375
PM7_Electrophilicity_ev	3.5640106389249087
OPENEYE_Name	(~{E})-4-(4-bromo-2-fluoro-phenyl)but-3-en-2-one
SMILES	c1cc(cc(c1C=CC(=O)C)F)Br
Canonical_SMILES	CC(=O)/C=C/c1ccc(cc1F)Br
InChI	1/C10H8BrFO/c1-7(13)2-3-8-4-5-9(11)6-10(8)12/h2-6H,1H3
InChI_3D	1S/C10H8BrFO/c1-7(13)2-3-8-4-5-9(11)6-10(8)12/h2-6H,1H3/b3-2+
AuxInfo	1/0/N:10,8,7,1,2,3,9,4,6,5,13,12,11/rA:21nCCCCCCCCCCOFBrHHHHHHHH/rB:d1;;s1;s3d4;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;0,-1,0;.866,-1.5,0;.866,-2.5,0;1.7321,-3,0;0,-3,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;1.9821,-2.567,0;1.4821,-3.433,0;2.1651,-3.25,0;
Duplicates	CHEMBL107752
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107752.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107752.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107752.sdf