CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194588 (107760)

Formula C₈H₅F₃N₂O

MW 202.14

InChIKey QNJPSMLILRHZOW-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 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.36

logP 2.62028

PSA 59.04

MR 42.2444

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.66568

PM7_Total_Energy_ev -3114.75919

PM7_Electronic_Energy_ev -14565.92098

PM7_Dipole_Debye 5.95979

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.297

PM7_LUMO_Energy_ev -0.966

PM7_COSMO_Area_square_ang 202.85

PM7_COSMO_Volue_cubic_ang 209.44

PM7_Electron_Affinity_ev 0.966

PM7_Ionization_Energy_ev 9.297

PM7_Energy_Gap_ev 8.331

PM7_Global_Hardness_ev 4.1655

PM7_Global_Softness_ev 0.24006721882126997

PM7_Chemical_Potential_ev -5.1315

PM7_Electronigativity_ev 5.1315

PM7_Back_Donation_Energy_ev -1.041375

PM7_Electrophilicity_ev 3.1607600828231903

OPENEYE_Name 4-amino-3-(trifluoromethoxy)benzonitrile

SMILES C(#N)c1ccc(c(c1)OC(F)(F)F)N

Canonical_SMILES N#Cc1ccc(c(c1)OC(F)(F)F)N

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

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

AuxInfo 1/0/N:2,3,4,1,5,6,7,8,12,13,14,9,10,11/E:(9,10,11)/rA:19nCCCCCCCCNNOFFFHHHHH/rB:;d2;;s1s2d4;s3;s4d6;;t1;s6;s7s8;s8;s8;s8;s2;s3;s4;s10;s10;/rC:1.7328,-.0038,0;;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;.866,4.2604,0;2.5981,-.505,0;-1.735,2.0001,0;0,3.7604,0;1.366,3.3944,0;.366,5.1264,0;1.7321,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-2.1673,1.7489,0;-1.7365,2.5001,0;

Duplicates ChEBI194588

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194588.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194588.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194588.sdf

Formula	C₈H₅F₃N₂O
MW	202.14
InChIKey	QNJPSMLILRHZOW-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	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.36
logP	2.62028
PSA	59.04
MR	42.2444
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.66568
PM7_Total_Energy_ev	-3114.75919
PM7_Electronic_Energy_ev	-14565.92098
PM7_Dipole_Debye	5.95979
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.297
PM7_LUMO_Energy_ev	-0.966
PM7_COSMO_Area_square_ang	202.85
PM7_COSMO_Volue_cubic_ang	209.44
PM7_Electron_Affinity_ev	0.966
PM7_Ionization_Energy_ev	9.297
PM7_Energy_Gap_ev	8.331
PM7_Global_Hardness_ev	4.1655
PM7_Global_Softness_ev	0.24006721882126997
PM7_Chemical_Potential_ev	-5.1315
PM7_Electronigativity_ev	5.1315
PM7_Back_Donation_Energy_ev	-1.041375
PM7_Electrophilicity_ev	3.1607600828231903
OPENEYE_Name	4-amino-3-(trifluoromethoxy)benzonitrile
SMILES	C(#N)c1ccc(c(c1)OC(F)(F)F)N
Canonical_SMILES	N#Cc1ccc(c(c1)OC(F)(F)F)N
InChI	1/C8H5F3N2O/c9-8(10,11)14-7-3-5(4-12)1-2-6(7)13/h1-3H,13H2
InChI_3D	1S/C8H5F3N2O/c9-8(10,11)14-7-3-5(4-12)1-2-6(7)13/h1-3H,13H2
AuxInfo	1/0/N:2,3,4,1,5,6,7,8,12,13,14,9,10,11/E:(9,10,11)/rA:19nCCCCCCCCNNOFFFHHHHH/rB:;d2;;s1s2d4;s3;s4d6;;t1;s6;s7s8;s8;s8;s8;s2;s3;s4;s10;s10;/rC:1.7328,-.0038,0;;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;.866,4.2604,0;2.5981,-.505,0;-1.735,2.0001,0;0,3.7604,0;1.366,3.3944,0;.366,5.1264,0;1.7321,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-2.1673,1.7489,0;-1.7365,2.5001,0;
Duplicates	ChEBI194588
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194588.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194588.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194588.sdf