CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195135 (108331)

Formula C₉H₆F₃NO

MW 201.15

InChIKey LYFCAROXYJTUQF-UHFFFAOYNA-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 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 2.65128

PSA 33.02

MR 42.647

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.86093

PM7_Total_Energy_ev -3064.7625

PM7_Electronic_Energy_ev -14032.8839

PM7_Dipole_Debye 3.38323

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.966

PM7_LUMO_Energy_ev -0.597

PM7_COSMO_Area_square_ang 212.47

PM7_COSMO_Volue_cubic_ang 215.04

PM7_Electron_Affinity_ev 0.597

PM7_Ionization_Energy_ev 9.966

PM7_Energy_Gap_ev 9.369

PM7_Global_Hardness_ev 4.6845

PM7_Global_Softness_ev 0.21346995410395986

PM7_Chemical_Potential_ev -5.2815

PM7_Electronigativity_ev 5.2815

PM7_Back_Donation_Energy_ev -1.171125

PM7_Electrophilicity_ev 2.9772913064361193

OPENEYE_Name 2-[4-(trifluoromethoxy)phenyl]acetonitrile

SMILES C(#N)Cc1ccc(cc1)OC(F)(F)F

Canonical_SMILES N#CCc1ccc(cc1)OC(F)(F)F

InChI 1/C9H6F3NO/c10-9(11,12)14-8-3-1-7(2-4-8)5-6-13/h1-4H,5H2

InChI_3D 1S/C9H6F3NO/c10-9(11,12)14-8-3-1-7(2-4-8)5-6-13/h1-4H,5H2

AuxInfo 1/0/N:2,3,4,5,8,1,6,7,9,12,13,14,10,11/E:(1,2)(3,4)(10,11,12)/rA:20nCCCCCCCCCNOFFFHHHHHH/rB:;;d2;s3;s2d3;s4d5;s1s6;;t1;s7s9;s9;s9;s9;s2;s3;s4;s5;s8;s8;/rC:0,-2,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-.866,4.2604,0;0,-3,0;0,3.7604,0;-1.366,3.3944,0;-.366,5.1264,0;-1.7321,4.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,-1,0;.5,-1,0;

Duplicates ChEBI195135

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195135.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195135.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195135.sdf

Formula	C₉H₆F₃NO
MW	201.15
InChIKey	LYFCAROXYJTUQF-UHFFFAOYNA-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	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	2.65128
PSA	33.02
MR	42.647
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.86093
PM7_Total_Energy_ev	-3064.7625
PM7_Electronic_Energy_ev	-14032.8839
PM7_Dipole_Debye	3.38323
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.966
PM7_LUMO_Energy_ev	-0.597
PM7_COSMO_Area_square_ang	212.47
PM7_COSMO_Volue_cubic_ang	215.04
PM7_Electron_Affinity_ev	0.597
PM7_Ionization_Energy_ev	9.966
PM7_Energy_Gap_ev	9.369
PM7_Global_Hardness_ev	4.6845
PM7_Global_Softness_ev	0.21346995410395986
PM7_Chemical_Potential_ev	-5.2815
PM7_Electronigativity_ev	5.2815
PM7_Back_Donation_Energy_ev	-1.171125
PM7_Electrophilicity_ev	2.9772913064361193
OPENEYE_Name	2-[4-(trifluoromethoxy)phenyl]acetonitrile
SMILES	C(#N)Cc1ccc(cc1)OC(F)(F)F
Canonical_SMILES	N#CCc1ccc(cc1)OC(F)(F)F
InChI	1/C9H6F3NO/c10-9(11,12)14-8-3-1-7(2-4-8)5-6-13/h1-4H,5H2
InChI_3D	1S/C9H6F3NO/c10-9(11,12)14-8-3-1-7(2-4-8)5-6-13/h1-4H,5H2
AuxInfo	1/0/N:2,3,4,5,8,1,6,7,9,12,13,14,10,11/E:(1,2)(3,4)(10,11,12)/rA:20nCCCCCCCCCNOFFFHHHHHH/rB:;;d2;s3;s2d3;s4d5;s1s6;;t1;s7s9;s9;s9;s9;s2;s3;s4;s5;s8;s8;/rC:0,-2,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-.866,4.2604,0;0,-3,0;0,3.7604,0;-1.366,3.3944,0;-.366,5.1264,0;-1.7321,4.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,-1,0;.5,-1,0;
Duplicates	ChEBI195135
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195135.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195135.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195135.sdf