CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194753 (107935)

Formula C₈H₆F₂O

MW 156.13

InChIKey VWJSSJFLXRMYNV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 1

Unbranched_Chain 1

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 2.09

logP 2.1674

PSA 17.07

MR 36.5525

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.67771

PM7_Total_Energy_ev -2289.95185

PM7_Electronic_Energy_ev -9564.79922

PM7_Dipole_Debye 1.37342

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.432

PM7_LUMO_Energy_ev -1.201

PM7_COSMO_Area_square_ang 174.97

PM7_COSMO_Volue_cubic_ang 172.49

PM7_Electron_Affinity_ev 1.201

PM7_Ionization_Energy_ev 10.432

PM7_Energy_Gap_ev 9.231

PM7_Global_Hardness_ev 4.6155

PM7_Global_Softness_ev 0.2166612501354133

PM7_Chemical_Potential_ev -5.8165

PM7_Electronigativity_ev 5.8165

PM7_Back_Donation_Energy_ev -1.153875

PM7_Electrophilicity_ev 3.665006201928285

OPENEYE_Name 1-(3,4-difluorophenyl)ethanone

SMILES c1cc(c(cc1C(=O)C)F)F

Canonical_SMILES CC(=O)c1ccc(c(c1)F)F

InChI 1/C8H6F2O/c1-5(11)6-2-3-7(9)8(10)4-6/h2-4H,1H3

InChI_3D 1S/C8H6F2O/c1-5(11)6-2-3-7(9)8(10)4-6/h2-4H,1H3

AuxInfo 1/0/N:8,1,2,3,7,4,5,6,10,11,9/rA:17nCCCCCCCCOFFHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s7;d7;s5;s6;s1;s2;s3;s8;s8;s8;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5995,.495,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;

Duplicates ChEBI194753

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194753.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194753.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194753.sdf

Formula	C₈H₆F₂O
MW	156.13
InChIKey	VWJSSJFLXRMYNV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	1
Unbranched_Chain	1
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	2.09
logP	2.1674
PSA	17.07
MR	36.5525
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.67771
PM7_Total_Energy_ev	-2289.95185
PM7_Electronic_Energy_ev	-9564.79922
PM7_Dipole_Debye	1.37342
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.432
PM7_LUMO_Energy_ev	-1.201
PM7_COSMO_Area_square_ang	174.97
PM7_COSMO_Volue_cubic_ang	172.49
PM7_Electron_Affinity_ev	1.201
PM7_Ionization_Energy_ev	10.432
PM7_Energy_Gap_ev	9.231
PM7_Global_Hardness_ev	4.6155
PM7_Global_Softness_ev	0.2166612501354133
PM7_Chemical_Potential_ev	-5.8165
PM7_Electronigativity_ev	5.8165
PM7_Back_Donation_Energy_ev	-1.153875
PM7_Electrophilicity_ev	3.665006201928285
OPENEYE_Name	1-(3,4-difluorophenyl)ethanone
SMILES	c1cc(c(cc1C(=O)C)F)F
Canonical_SMILES	CC(=O)c1ccc(c(c1)F)F
InChI	1/C8H6F2O/c1-5(11)6-2-3-7(9)8(10)4-6/h2-4H,1H3
InChI_3D	1S/C8H6F2O/c1-5(11)6-2-3-7(9)8(10)4-6/h2-4H,1H3
AuxInfo	1/0/N:8,1,2,3,7,4,5,6,10,11,9/rA:17nCCCCCCCCOFFHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s7;d7;s5;s6;s1;s2;s3;s8;s8;s8;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5995,.495,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;
Duplicates	ChEBI194753
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194753.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194753.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194753.sdf