CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105037 (5244)

Formula C₈H₆ClFO

MW 172.59

InChIKey UJZWJOQRSMOFMA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 17

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 2.33

logP 2.2472

PSA 17.07

MR 41.3905

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.16992

PM7_Total_Energy_ev -2091.08007

PM7_Electronic_Energy_ev -9092.24071

PM7_Dipole_Debye 3.2819

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.481

PM7_LUMO_Energy_ev -1.128

PM7_COSMO_Area_square_ang 186.82

PM7_COSMO_Volue_cubic_ang 187.3

PM7_Electron_Affinity_ev 1.128

PM7_Ionization_Energy_ev 10.481

PM7_Energy_Gap_ev 9.353

PM7_Global_Hardness_ev 4.6765

PM7_Global_Softness_ev 0.21383513311237037

PM7_Chemical_Potential_ev -5.8045

PM7_Electronigativity_ev 5.8045

PM7_Back_Donation_Energy_ev -1.169125

PM7_Electrophilicity_ev 3.602290201005025

OPENEYE_Name 2-chloro-1-(4-fluorophenyl)ethanone

SMILES c1cc(ccc1C(=O)CCl)F

Canonical_SMILES ClCC(=O)c1ccc(cc1)F

InChI 1/C8H6ClFO/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5H2

InChI_3D 1S/C8H6ClFO/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5H2

AuxInfo 1/0/N:1,2,3,4,8,5,6,7,11,10,9/E:(1,2)(3,4)/rA:17nCCCCCCCCOFClHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;d7;s6;s8;s1;s2;s3;s4;s8;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;-.866,-1.5,0;0,3.0104,0;1.7321,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.116,-1.067,0;.616,-1.933,0;

Duplicates CHEMBL105037

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105037.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105037.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105037.sdf

Formula	C₈H₆ClFO
MW	172.59
InChIKey	UJZWJOQRSMOFMA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	17
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	2.33
logP	2.2472
PSA	17.07
MR	41.3905
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.16992
PM7_Total_Energy_ev	-2091.08007
PM7_Electronic_Energy_ev	-9092.24071
PM7_Dipole_Debye	3.2819
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.481
PM7_LUMO_Energy_ev	-1.128
PM7_COSMO_Area_square_ang	186.82
PM7_COSMO_Volue_cubic_ang	187.3
PM7_Electron_Affinity_ev	1.128
PM7_Ionization_Energy_ev	10.481
PM7_Energy_Gap_ev	9.353
PM7_Global_Hardness_ev	4.6765
PM7_Global_Softness_ev	0.21383513311237037
PM7_Chemical_Potential_ev	-5.8045
PM7_Electronigativity_ev	5.8045
PM7_Back_Donation_Energy_ev	-1.169125
PM7_Electrophilicity_ev	3.602290201005025
OPENEYE_Name	2-chloro-1-(4-fluorophenyl)ethanone
SMILES	c1cc(ccc1C(=O)CCl)F
Canonical_SMILES	ClCC(=O)c1ccc(cc1)F
InChI	1/C8H6ClFO/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5H2
InChI_3D	1S/C8H6ClFO/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5H2
AuxInfo	1/0/N:1,2,3,4,8,5,6,7,11,10,9/E:(1,2)(3,4)/rA:17nCCCCCCCCOFClHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;d7;s6;s8;s1;s2;s3;s4;s8;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;-.866,-1.5,0;0,3.0104,0;1.7321,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.116,-1.067,0;.616,-1.933,0;
Duplicates	CHEMBL105037
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105037.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105037.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105037.sdf