CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105349 (5544)

Formula C₈H₅ClF₂O

MW 190.58

InChIKey UENGBOCGGKLVJJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 12

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 2.47

logP 2.3863

PSA 17.07

MR 41.3485

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.05883

PM7_Total_Energy_ev -2543.19853

PM7_Electronic_Energy_ev -11018.60959

PM7_Dipole_Debye 4.2318

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.621

PM7_LUMO_Energy_ev -1.198

PM7_COSMO_Area_square_ang 192.76

PM7_COSMO_Volue_cubic_ang 196.62

PM7_Electron_Affinity_ev 1.198

PM7_Ionization_Energy_ev 10.621

PM7_Energy_Gap_ev 9.423

PM7_Global_Hardness_ev 4.7115

PM7_Global_Softness_ev 0.21224663058473947

PM7_Chemical_Potential_ev -5.9095

PM7_Electronigativity_ev 5.9095

PM7_Back_Donation_Energy_ev -1.177875

PM7_Electrophilicity_ev 3.70605860660087

OPENEYE_Name 2-chloro-1-(2,4-difluorophenyl)ethanone

SMILES c1cc(cc(c1C(=O)CCl)F)F

Canonical_SMILES ClCC(=O)c1ccc(cc1F)F

InChI 1/C8H5ClF2O/c9-4-8(12)6-2-1-5(10)3-7(6)11/h1-3H,4H2

InChI_3D 1S/C8H5ClF2O/c9-4-8(12)6-2-1-5(10)3-7(6)11/h1-3H,4H2

AuxInfo 1/0/N:2,1,3,8,5,4,6,7,12,10,11,9/rA:17nCCCCCCCCOFFClHHHHH/rB:d1;;s1;s2d3;s3d4;s4;s7;d7;s5;s6;s8;s1;s2;s3;s8;s8;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-2.5995,1.4976,0;-1.7379,3.0001,0;1.7328,-.0038,0;0,3.0104,0;-3.4641,.995,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-2.3483,1.0653,0;-2.8508,1.9299,0;

Duplicates CHEMBL105349

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105349.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105349.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105349.sdf

Formula	C₈H₅ClF₂O
MW	190.58
InChIKey	UENGBOCGGKLVJJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	12
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	2.47
logP	2.3863
PSA	17.07
MR	41.3485
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.05883
PM7_Total_Energy_ev	-2543.19853
PM7_Electronic_Energy_ev	-11018.60959
PM7_Dipole_Debye	4.2318
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.621
PM7_LUMO_Energy_ev	-1.198
PM7_COSMO_Area_square_ang	192.76
PM7_COSMO_Volue_cubic_ang	196.62
PM7_Electron_Affinity_ev	1.198
PM7_Ionization_Energy_ev	10.621
PM7_Energy_Gap_ev	9.423
PM7_Global_Hardness_ev	4.7115
PM7_Global_Softness_ev	0.21224663058473947
PM7_Chemical_Potential_ev	-5.9095
PM7_Electronigativity_ev	5.9095
PM7_Back_Donation_Energy_ev	-1.177875
PM7_Electrophilicity_ev	3.70605860660087
OPENEYE_Name	2-chloro-1-(2,4-difluorophenyl)ethanone
SMILES	c1cc(cc(c1C(=O)CCl)F)F
Canonical_SMILES	ClCC(=O)c1ccc(cc1F)F
InChI	1/C8H5ClF2O/c9-4-8(12)6-2-1-5(10)3-7(6)11/h1-3H,4H2
InChI_3D	1S/C8H5ClF2O/c9-4-8(12)6-2-1-5(10)3-7(6)11/h1-3H,4H2
AuxInfo	1/0/N:2,1,3,8,5,4,6,7,12,10,11,9/rA:17nCCCCCCCCOFFClHHHHH/rB:d1;;s1;s2d3;s3d4;s4;s7;d7;s5;s6;s8;s1;s2;s3;s8;s8;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-2.5995,1.4976,0;-1.7379,3.0001,0;1.7328,-.0038,0;0,3.0104,0;-3.4641,.995,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-2.3483,1.0653,0;-2.8508,1.9299,0;
Duplicates	CHEMBL105349
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105349.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105349.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105349.sdf