CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195012 (108214)

Formula C₈H₇F₂NO

MW 171.15

InChIKey WOHLPEUHFSHZAN-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.59

logP 1.9962

PSA 29.1

MR 40.6707

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.91978

PM7_Total_Energy_ev -2490.11101

PM7_Electronic_Energy_ev -11085.44545

PM7_Dipole_Debye 3.0292

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.32

PM7_LUMO_Energy_ev -0.627

PM7_COSMO_Area_square_ang 189.02

PM7_COSMO_Volue_cubic_ang 186.25

PM7_Electron_Affinity_ev 0.627

PM7_Ionization_Energy_ev 9.32

PM7_Energy_Gap_ev 8.693

PM7_Global_Hardness_ev 4.3465

PM7_Global_Softness_ev 0.2300701714022777

PM7_Chemical_Potential_ev -4.9735

PM7_Electronigativity_ev 4.9735

PM7_Back_Donation_Energy_ev -1.086625

PM7_Electrophilicity_ev 2.845473628206603

OPENEYE_Name ~{N}-(2,4-difluorophenyl)acetamide

SMILES c1cc(cc(c1NC(=O)C)F)F

Canonical_SMILES CC(=O)Nc1ccc(cc1F)F

InChI 1/C8H7F2NO/c1-5(12)11-8-3-2-6(9)4-7(8)10/h2-4H,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C8H7F2NO/c1-5(12)11-8-3-2-6(9)4-7(8)10/h2-4H,1H3,(H,11,12)

AuxInfo 1/1/N:8,2,1,3,7,5,6,4,11,12,9,10/F:m/rA:19nCCCCCCCCNOFFHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s7;s4s7;d7;s5;s6;s1;s2;s3;s8;s8;s8;s9;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.7379,3.0001,0;-2.6054,3.4976,0;-1.735,2.0001,0;-.8734,3.5027,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-2.3567,3.9313,0;-2.8542,3.0638,0;-3.0392,3.7463,0;-2.1673,1.7489,0;

Duplicates ChEBI195012

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195012.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195012.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195012.sdf

Formula	C₈H₇F₂NO
MW	171.15
InChIKey	WOHLPEUHFSHZAN-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.59
logP	1.9962
PSA	29.1
MR	40.6707
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.91978
PM7_Total_Energy_ev	-2490.11101
PM7_Electronic_Energy_ev	-11085.44545
PM7_Dipole_Debye	3.0292
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.32
PM7_LUMO_Energy_ev	-0.627
PM7_COSMO_Area_square_ang	189.02
PM7_COSMO_Volue_cubic_ang	186.25
PM7_Electron_Affinity_ev	0.627
PM7_Ionization_Energy_ev	9.32
PM7_Energy_Gap_ev	8.693
PM7_Global_Hardness_ev	4.3465
PM7_Global_Softness_ev	0.2300701714022777
PM7_Chemical_Potential_ev	-4.9735
PM7_Electronigativity_ev	4.9735
PM7_Back_Donation_Energy_ev	-1.086625
PM7_Electrophilicity_ev	2.845473628206603
OPENEYE_Name	~{N}-(2,4-difluorophenyl)acetamide
SMILES	c1cc(cc(c1NC(=O)C)F)F
Canonical_SMILES	CC(=O)Nc1ccc(cc1F)F
InChI	1/C8H7F2NO/c1-5(12)11-8-3-2-6(9)4-7(8)10/h2-4H,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C8H7F2NO/c1-5(12)11-8-3-2-6(9)4-7(8)10/h2-4H,1H3,(H,11,12)
AuxInfo	1/1/N:8,2,1,3,7,5,6,4,11,12,9,10/F:m/rA:19nCCCCCCCCNOFFHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s7;s4s7;d7;s5;s6;s1;s2;s3;s8;s8;s8;s9;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.7379,3.0001,0;-2.6054,3.4976,0;-1.735,2.0001,0;-.8734,3.5027,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-2.3567,3.9313,0;-2.8542,3.0638,0;-3.0392,3.7463,0;-2.1673,1.7489,0;
Duplicates	ChEBI195012
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195012.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195012.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195012.sdf