CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105348 (5543)

Formula C₉H₆BrF₃O

MW 267.05

InChIKey HEMROKPXTCOASZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 20

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 3.28

logP 3.283

PSA 17.07

MR 49.5085

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.97772

PM7_Total_Energy_ev -3101.41907

PM7_Electronic_Energy_ev -14169.13131

PM7_Dipole_Debye 2.4098

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.451

PM7_LUMO_Energy_ev -1.569

PM7_COSMO_Area_square_ang 224.08

PM7_COSMO_Volue_cubic_ang 233

PM7_Electron_Affinity_ev 1.569

PM7_Ionization_Energy_ev 10.451

PM7_Energy_Gap_ev 8.882

PM7_Global_Hardness_ev 4.441

PM7_Global_Softness_ev 0.22517451024544022

PM7_Chemical_Potential_ev -6.01

PM7_Electronigativity_ev 6.01

PM7_Back_Donation_Energy_ev -1.11025

PM7_Electrophilicity_ev 4.0666629137581625

OPENEYE_Name 2-bromo-1-[4-(trifluoromethyl)phenyl]ethanone

SMILES c1cc(ccc1C(=O)CBr)C(F)(F)F

Canonical_SMILES BrCC(=O)c1ccc(cc1)C(F)(F)F

InChI 1/C9H6BrF3O/c10-5-8(14)6-1-3-7(4-2-6)9(11,12)13/h1-4H,5H2

InChI_3D 1S/C9H6BrF3O/c10-5-8(14)6-1-3-7(4-2-6)9(11,12)13/h1-4H,5H2

AuxInfo 1/0/N:1,2,3,4,8,5,6,7,9,14,11,12,13,10/E:(1,2)(3,4)(11,12,13)/rA:20nCCCCCCCCCOFFFBrHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s6;d7;s9;s9;s9;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;0,3.0104,0;-.866,-1.5,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;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 CHEMBL105348

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105348.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105348.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105348.sdf

Formula	C₉H₆BrF₃O
MW	267.05
InChIKey	HEMROKPXTCOASZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	20
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	3.28
logP	3.283
PSA	17.07
MR	49.5085
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.97772
PM7_Total_Energy_ev	-3101.41907
PM7_Electronic_Energy_ev	-14169.13131
PM7_Dipole_Debye	2.4098
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.451
PM7_LUMO_Energy_ev	-1.569
PM7_COSMO_Area_square_ang	224.08
PM7_COSMO_Volue_cubic_ang	233
PM7_Electron_Affinity_ev	1.569
PM7_Ionization_Energy_ev	10.451
PM7_Energy_Gap_ev	8.882
PM7_Global_Hardness_ev	4.441
PM7_Global_Softness_ev	0.22517451024544022
PM7_Chemical_Potential_ev	-6.01
PM7_Electronigativity_ev	6.01
PM7_Back_Donation_Energy_ev	-1.11025
PM7_Electrophilicity_ev	4.0666629137581625
OPENEYE_Name	2-bromo-1-[4-(trifluoromethyl)phenyl]ethanone
SMILES	c1cc(ccc1C(=O)CBr)C(F)(F)F
Canonical_SMILES	BrCC(=O)c1ccc(cc1)C(F)(F)F
InChI	1/C9H6BrF3O/c10-5-8(14)6-1-3-7(4-2-6)9(11,12)13/h1-4H,5H2
InChI_3D	1S/C9H6BrF3O/c10-5-8(14)6-1-3-7(4-2-6)9(11,12)13/h1-4H,5H2
AuxInfo	1/0/N:1,2,3,4,8,5,6,7,9,14,11,12,13,10/E:(1,2)(3,4)(11,12,13)/rA:20nCCCCCCCCCOFFFBrHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s6;d7;s9;s9;s9;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;0,3.0104,0;-.866,-1.5,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;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	CHEMBL105348
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105348.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105348.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105348.sdf