CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195013 (108215)

Formula C₉H₆F₂N₂O

MW 196.16

InChIKey BCORERVQXIHMTR-NDKGDYFDNA-N

Entry_Date 2023-11-01

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 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.36

logP 1.86788

PSA 52.89

MR 45.3857

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.65179

PM7_Total_Energy_ev -2784.87378

PM7_Electronic_Energy_ev -13361.33025

PM7_Dipole_Debye 1.76713

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.707

PM7_LUMO_Energy_ev -1.536

PM7_COSMO_Area_square_ang 210.39

PM7_COSMO_Volue_cubic_ang 212.82

PM7_Electron_Affinity_ev 1.536

PM7_Ionization_Energy_ev 9.707

PM7_Energy_Gap_ev 8.171

PM7_Global_Hardness_ev 4.0855

PM7_Global_Softness_ev 0.24476808224207564

PM7_Chemical_Potential_ev -5.6215

PM7_Electronigativity_ev 5.6215

PM7_Back_Donation_Energy_ev -1.021375

PM7_Electrophilicity_ev 3.8674901786807

OPENEYE_Name ~{N}-(2-cyano-4,6-difluoro-phenyl)acetamide

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

Canonical_SMILES N#Cc1cc(F)cc(c1NC(=O)C)F

InChI 1/C9H6F2N2O/c1-5(14)13-9-6(4-12)2-7(10)3-8(9)11/h2-3H,1H3,(H,13,14)/f/h13H

InChI_3D 1S/C9H6F2N2O/c1-5(14)13-9-6(4-12)2-7(10)3-8(9)11/h2-3H,1H3,(H,13,14)

AuxInfo 1/1/N:9,2,3,1,8,4,6,7,5,13,14,10,11,12/F:m/rA:20nCCCCCCCCCNNOFFHHHHHH/rB:;;s1d2;s4;s2d3;s3d5;;s8;t1;s5s8;d8;s6;s7;s2;s3;s9;s9;s9;s11;/rC:-1.7328,-.0038,0;;.8675,1.5027,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.7379,3.0001,0;-2.6054,3.4976,0;-2.5981,-.505,0;-1.735,2.0001,0;-.8734,3.5027,0;1.7328,-.0038,0;0,3.0104,0;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 ChEBI195013

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195013.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195013.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195013.sdf

Formula	C₉H₆F₂N₂O
MW	196.16
InChIKey	BCORERVQXIHMTR-NDKGDYFDNA-N
Entry_Date	2023-11-01
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	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.36
logP	1.86788
PSA	52.89
MR	45.3857
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.65179
PM7_Total_Energy_ev	-2784.87378
PM7_Electronic_Energy_ev	-13361.33025
PM7_Dipole_Debye	1.76713
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.707
PM7_LUMO_Energy_ev	-1.536
PM7_COSMO_Area_square_ang	210.39
PM7_COSMO_Volue_cubic_ang	212.82
PM7_Electron_Affinity_ev	1.536
PM7_Ionization_Energy_ev	9.707
PM7_Energy_Gap_ev	8.171
PM7_Global_Hardness_ev	4.0855
PM7_Global_Softness_ev	0.24476808224207564
PM7_Chemical_Potential_ev	-5.6215
PM7_Electronigativity_ev	5.6215
PM7_Back_Donation_Energy_ev	-1.021375
PM7_Electrophilicity_ev	3.8674901786807
OPENEYE_Name	~{N}-(2-cyano-4,6-difluoro-phenyl)acetamide
SMILES	C(#N)c1cc(cc(c1NC(=O)C)F)F
Canonical_SMILES	N#Cc1cc(F)cc(c1NC(=O)C)F
InChI	1/C9H6F2N2O/c1-5(14)13-9-6(4-12)2-7(10)3-8(9)11/h2-3H,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C9H6F2N2O/c1-5(14)13-9-6(4-12)2-7(10)3-8(9)11/h2-3H,1H3,(H,13,14)
AuxInfo	1/1/N:9,2,3,1,8,4,6,7,5,13,14,10,11,12/F:m/rA:20nCCCCCCCCCNNOFFHHHHHH/rB:;;s1d2;s4;s2d3;s3d5;;s8;t1;s5s8;d8;s6;s7;s2;s3;s9;s9;s9;s11;/rC:-1.7328,-.0038,0;;.8675,1.5027,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.7379,3.0001,0;-2.6054,3.4976,0;-2.5981,-.505,0;-1.735,2.0001,0;-.8734,3.5027,0;1.7328,-.0038,0;0,3.0104,0;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	ChEBI195013
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195013.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195013.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195013.sdf