CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195112 (108305)

Formula C₈H₅F₃N₂O

MW 202.14

InChIKey WBPSSPKKMLLIIU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 2

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.51

logP 2.00278

PSA 45.91

MR 40.287

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.51865

PM7_Total_Energy_ev -3114.17348

PM7_Electronic_Energy_ev -13923.61362

PM7_Dipole_Debye 1.47732

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.664

PM7_LUMO_Energy_ev -1.257

PM7_COSMO_Area_square_ang 210.87

PM7_COSMO_Volue_cubic_ang 209.8

PM7_Electron_Affinity_ev 1.257

PM7_Ionization_Energy_ev 10.664

PM7_Energy_Gap_ev 9.407

PM7_Global_Hardness_ev 4.7035

PM7_Global_Softness_ev 0.21260763261401083

PM7_Chemical_Potential_ev -5.9605

PM7_Electronigativity_ev 5.9605

PM7_Back_Donation_Energy_ev -1.175875

PM7_Electrophilicity_ev 3.7767152386520677

OPENEYE_Name 2-[[5-(trifluoromethyl)-2-pyridyl]oxy]acetonitrile

SMILES C(#N)COc1ccc(cn1)C(F)(F)F

Canonical_SMILES N#CCOc1ccc(cn1)C(F)(F)F

InChI 1/C8H5F3N2O/c9-8(10,11)6-1-2-7(13-5-6)14-4-3-12/h1-2,5H,4H2

InChI_3D 1S/C8H5F3N2O/c9-8(10,11)6-1-2-7(13-5-6)14-4-3-12/h1-2,5H,4H2

AuxInfo 1/0/N:2,3,1,7,4,5,6,8,12,13,14,9,10,11/E:(9,10,11)/rA:19nCCCCCCCCNNOFFFHHHHH/rB:;d2;;s2d4;s3;s1;s5;t1;s4d6;s6s7;s8;s8;s8;s2;s3;s4;s7;s7;/rC:-3.4641,.995,0;;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;-2.5995,1.4976,0;1.7328,-.0038,0;-4.3286,.4925,0;0,2.0104,0;-1.735,2.0001,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-2.8508,1.9299,0;-2.3483,1.0653,0;

Duplicates ChEBI195112

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195112.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195112.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195112.sdf

Formula	C₈H₅F₃N₂O
MW	202.14
InChIKey	WBPSSPKKMLLIIU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	2
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.51
logP	2.00278
PSA	45.91
MR	40.287
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.51865
PM7_Total_Energy_ev	-3114.17348
PM7_Electronic_Energy_ev	-13923.61362
PM7_Dipole_Debye	1.47732
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.664
PM7_LUMO_Energy_ev	-1.257
PM7_COSMO_Area_square_ang	210.87
PM7_COSMO_Volue_cubic_ang	209.8
PM7_Electron_Affinity_ev	1.257
PM7_Ionization_Energy_ev	10.664
PM7_Energy_Gap_ev	9.407
PM7_Global_Hardness_ev	4.7035
PM7_Global_Softness_ev	0.21260763261401083
PM7_Chemical_Potential_ev	-5.9605
PM7_Electronigativity_ev	5.9605
PM7_Back_Donation_Energy_ev	-1.175875
PM7_Electrophilicity_ev	3.7767152386520677
OPENEYE_Name	2-[[5-(trifluoromethyl)-2-pyridyl]oxy]acetonitrile
SMILES	C(#N)COc1ccc(cn1)C(F)(F)F
Canonical_SMILES	N#CCOc1ccc(cn1)C(F)(F)F
InChI	1/C8H5F3N2O/c9-8(10,11)6-1-2-7(13-5-6)14-4-3-12/h1-2,5H,4H2
InChI_3D	1S/C8H5F3N2O/c9-8(10,11)6-1-2-7(13-5-6)14-4-3-12/h1-2,5H,4H2
AuxInfo	1/0/N:2,3,1,7,4,5,6,8,12,13,14,9,10,11/E:(9,10,11)/rA:19nCCCCCCCCNNOFFFHHHHH/rB:;d2;;s2d4;s3;s1;s5;t1;s4d6;s6s7;s8;s8;s8;s2;s3;s4;s7;s7;/rC:-3.4641,.995,0;;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;-2.5995,1.4976,0;1.7328,-.0038,0;-4.3286,.4925,0;0,2.0104,0;-1.735,2.0001,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-2.8508,1.9299,0;-2.3483,1.0653,0;
Duplicates	ChEBI195112
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195112.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195112.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195112.sdf