CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188666 (102974)

Formula C₉H₈F₂O

MW 170.16

InChIKey XSVXRIZSFVAIRI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 2

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 2.46

logP 2.8268

PSA 17.07

MR 41.7045

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.69499

PM7_Total_Energy_ev -2439.99374

PM7_Electronic_Energy_ev -10900.86713

PM7_Dipole_Debye 2.82972

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.397

PM7_LUMO_Energy_ev -1.066

PM7_COSMO_Area_square_ang 192.61

PM7_COSMO_Volue_cubic_ang 193.33

PM7_Electron_Affinity_ev 1.066

PM7_Ionization_Energy_ev 10.397

PM7_Energy_Gap_ev 9.331

PM7_Global_Hardness_ev 4.6655

PM7_Global_Softness_ev 0.2143392991104919

PM7_Chemical_Potential_ev -5.7315

PM7_Electronigativity_ev 5.7315

PM7_Back_Donation_Energy_ev -1.166375

PM7_Electrophilicity_ev 3.520532874290001

OPENEYE_Name 1-[4-(difluoromethyl)phenyl]ethanone

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

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

InChI 1/C9H8F2O/c1-6(12)7-2-4-8(5-3-7)9(10)11/h2-5,9H,1H3

InChI_3D 1S/C9H8F2O/c1-6(12)7-2-4-8(5-3-7)9(10)11/h2-5,9H,1H3

AuxInfo 1/0/N:8,1,2,3,4,7,5,6,9,11,12,10/E:(2,3)(4,5)(10,11)/rA:20nCCCCCCCCCOFFHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s6;d7;s9;s9;s1;s2;s3;s4;s8;s8;s8;s9;/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;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;0,3.5104,0;

Duplicates ChEBI188666

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188666.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188666.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188666.sdf

Formula	C₉H₈F₂O
MW	170.16
InChIKey	XSVXRIZSFVAIRI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	2
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	2.46
logP	2.8268
PSA	17.07
MR	41.7045
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.69499
PM7_Total_Energy_ev	-2439.99374
PM7_Electronic_Energy_ev	-10900.86713
PM7_Dipole_Debye	2.82972
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.397
PM7_LUMO_Energy_ev	-1.066
PM7_COSMO_Area_square_ang	192.61
PM7_COSMO_Volue_cubic_ang	193.33
PM7_Electron_Affinity_ev	1.066
PM7_Ionization_Energy_ev	10.397
PM7_Energy_Gap_ev	9.331
PM7_Global_Hardness_ev	4.6655
PM7_Global_Softness_ev	0.2143392991104919
PM7_Chemical_Potential_ev	-5.7315
PM7_Electronigativity_ev	5.7315
PM7_Back_Donation_Energy_ev	-1.166375
PM7_Electrophilicity_ev	3.520532874290001
OPENEYE_Name	1-[4-(difluoromethyl)phenyl]ethanone
SMILES	c1cc(ccc1C(=O)C)C(F)F
Canonical_SMILES	FC(c1ccc(cc1)C(=O)C)F
InChI	1/C9H8F2O/c1-6(12)7-2-4-8(5-3-7)9(10)11/h2-5,9H,1H3
InChI_3D	1S/C9H8F2O/c1-6(12)7-2-4-8(5-3-7)9(10)11/h2-5,9H,1H3
AuxInfo	1/0/N:8,1,2,3,4,7,5,6,9,11,12,10/E:(2,3)(4,5)(10,11)/rA:20nCCCCCCCCCOFFHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s6;d7;s9;s9;s1;s2;s3;s4;s8;s8;s8;s9;/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;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;0,3.5104,0;
Duplicates	ChEBI188666
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188666.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188666.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188666.sdf