CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194896 (108084)

Formula C₁₀H₈F₃NO₂

MW 231.18

InChIKey FGPIHUUPWYOKIW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 2.50798

PSA 42.25

MR 49.139

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.20593

PM7_Total_Energy_ev -3509.21777

PM7_Electronic_Energy_ev -17559.4713

PM7_Dipole_Debye 7.92836

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.747

PM7_LUMO_Energy_ev -0.829

PM7_COSMO_Area_square_ang 240.23

PM7_COSMO_Volue_cubic_ang 248.64

PM7_Electron_Affinity_ev 0.829

PM7_Ionization_Energy_ev 9.747

PM7_Energy_Gap_ev 8.918

PM7_Global_Hardness_ev 4.459

PM7_Global_Softness_ev 0.22426553038797936

PM7_Chemical_Potential_ev -5.288

PM7_Electronigativity_ev 5.288

PM7_Back_Donation_Energy_ev -1.11475

PM7_Electrophilicity_ev 3.1355622336846825

OPENEYE_Name 2-methoxy-6-(2,2,2-trifluoroethoxy)benzonitrile

SMILES C(#N)c1c(cccc1OCC(F)(F)F)OC

Canonical_SMILES COc1cccc(c1C#N)OCC(F)(F)F

InChI 1/C10H8F3NO2/c1-15-8-3-2-4-9(7(8)5-14)16-6-10(11,12)13/h2-4H,6H2,1H3

InChI_3D 1S/C10H8F3NO2/c1-15-8-3-2-4-9(7(8)5-14)16-6-10(11,12)13/h2-4H,6H2,1H3

AuxInfo 1/0/N:8,2,3,4,1,9,5,6,7,10,14,15,16,11,12,13/E:(11,12,13)/rA:24nCCCCCCCCCCNOOFFFHHHHHHHH/rB:;d2;s2;s1;s3d5;d4s5;;;s9;t1;s6s8;s7s9;s10;s10;s10;s2;s3;s4;s8;s8;s8;s9;s9;/rC:1.735,2.0001,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7313,-1.0038,0;-.866,3.5104,0;-1.7321,4.0104,0;2.6025,2.4976,0;1.7328,-.0038,0;0,3.0104,0;-2.2321,3.1444,0;-1.2321,4.8764,0;-2.5981,4.5104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;-.616,3.9434,0;-1.116,3.0774,0;

Duplicates ChEBI194896

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194896.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194896.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194896.sdf

Formula	C₁₀H₈F₃NO₂
MW	231.18
InChIKey	FGPIHUUPWYOKIW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	2.50798
PSA	42.25
MR	49.139
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.20593
PM7_Total_Energy_ev	-3509.21777
PM7_Electronic_Energy_ev	-17559.4713
PM7_Dipole_Debye	7.92836
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.747
PM7_LUMO_Energy_ev	-0.829
PM7_COSMO_Area_square_ang	240.23
PM7_COSMO_Volue_cubic_ang	248.64
PM7_Electron_Affinity_ev	0.829
PM7_Ionization_Energy_ev	9.747
PM7_Energy_Gap_ev	8.918
PM7_Global_Hardness_ev	4.459
PM7_Global_Softness_ev	0.22426553038797936
PM7_Chemical_Potential_ev	-5.288
PM7_Electronigativity_ev	5.288
PM7_Back_Donation_Energy_ev	-1.11475
PM7_Electrophilicity_ev	3.1355622336846825
OPENEYE_Name	2-methoxy-6-(2,2,2-trifluoroethoxy)benzonitrile
SMILES	C(#N)c1c(cccc1OCC(F)(F)F)OC
Canonical_SMILES	COc1cccc(c1C#N)OCC(F)(F)F
InChI	1/C10H8F3NO2/c1-15-8-3-2-4-9(7(8)5-14)16-6-10(11,12)13/h2-4H,6H2,1H3
InChI_3D	1S/C10H8F3NO2/c1-15-8-3-2-4-9(7(8)5-14)16-6-10(11,12)13/h2-4H,6H2,1H3
AuxInfo	1/0/N:8,2,3,4,1,9,5,6,7,10,14,15,16,11,12,13/E:(11,12,13)/rA:24nCCCCCCCCCCNOOFFFHHHHHHHH/rB:;d2;s2;s1;s3d5;d4s5;;;s9;t1;s6s8;s7s9;s10;s10;s10;s2;s3;s4;s8;s8;s8;s9;s9;/rC:1.735,2.0001,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7313,-1.0038,0;-.866,3.5104,0;-1.7321,4.0104,0;2.6025,2.4976,0;1.7328,-.0038,0;0,3.0104,0;-2.2321,3.1444,0;-1.2321,4.8764,0;-2.5981,4.5104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;-.616,3.9434,0;-1.116,3.0774,0;
Duplicates	ChEBI194896
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194896.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194896.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194896.sdf