CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194915 (108102)

Formula C₈H₈F₃NO

MW 191.16

InChIKey RKUSRLUGUVDNKP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 2.8774

PSA 35.25

MR 42.3404

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.20144

PM7_Total_Energy_ev -2969.41172

PM7_Electronic_Energy_ev -13657.03565

PM7_Dipole_Debye 4.93523

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.485

PM7_LUMO_Energy_ev -0.439

PM7_COSMO_Area_square_ang 200.45

PM7_COSMO_Volue_cubic_ang 202.65

PM7_Electron_Affinity_ev 0.439

PM7_Ionization_Energy_ev 8.485

PM7_Energy_Gap_ev 8.046

PM7_Global_Hardness_ev 4.023

PM7_Global_Softness_ev 0.24857071836937608

PM7_Chemical_Potential_ev -4.462

PM7_Electronigativity_ev 4.462

PM7_Back_Donation_Energy_ev -1.00575

PM7_Electrophilicity_ev 2.4744523987074323

OPENEYE_Name 2-methoxy-5-(trifluoromethyl)aniline

SMILES c1cc(c(cc1C(F)(F)F)N)OC

Canonical_SMILES COc1ccc(cc1N)C(F)(F)F

InChI 1/C8H8F3NO/c1-13-7-3-2-5(4-6(7)12)8(9,10)11/h2-4H,12H2,1H3

InChI_3D 1S/C8H8F3NO/c1-13-7-3-2-5(4-6(7)12)8(9,10)11/h2-4H,12H2,1H3

AuxInfo 1/0/N:7,1,2,3,4,5,6,8,11,12,13,9,10/E:(9,10,11)/rA:21nCCCCCCCCNOFFFHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s4;s5;s6s7;s8;s8;s8;s1;s2;s3;s7;s7;s7;s9;s9;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;0,-1,0;1.735,2.0001,0;0,3.0104,0;1,-1,0;-1,-1,0;0,-2,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.7365,2.5001,0;2.1673,1.7489,0;

Duplicates ChEBI194915

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194915.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194915.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194915.sdf

Formula	C₈H₈F₃NO
MW	191.16
InChIKey	RKUSRLUGUVDNKP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	2.8774
PSA	35.25
MR	42.3404
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.20144
PM7_Total_Energy_ev	-2969.41172
PM7_Electronic_Energy_ev	-13657.03565
PM7_Dipole_Debye	4.93523
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.485
PM7_LUMO_Energy_ev	-0.439
PM7_COSMO_Area_square_ang	200.45
PM7_COSMO_Volue_cubic_ang	202.65
PM7_Electron_Affinity_ev	0.439
PM7_Ionization_Energy_ev	8.485
PM7_Energy_Gap_ev	8.046
PM7_Global_Hardness_ev	4.023
PM7_Global_Softness_ev	0.24857071836937608
PM7_Chemical_Potential_ev	-4.462
PM7_Electronigativity_ev	4.462
PM7_Back_Donation_Energy_ev	-1.00575
PM7_Electrophilicity_ev	2.4744523987074323
OPENEYE_Name	2-methoxy-5-(trifluoromethyl)aniline
SMILES	c1cc(c(cc1C(F)(F)F)N)OC
Canonical_SMILES	COc1ccc(cc1N)C(F)(F)F
InChI	1/C8H8F3NO/c1-13-7-3-2-5(4-6(7)12)8(9,10)11/h2-4H,12H2,1H3
InChI_3D	1S/C8H8F3NO/c1-13-7-3-2-5(4-6(7)12)8(9,10)11/h2-4H,12H2,1H3
AuxInfo	1/0/N:7,1,2,3,4,5,6,8,11,12,13,9,10/E:(9,10,11)/rA:21nCCCCCCCCNOFFFHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s4;s5;s6s7;s8;s8;s8;s1;s2;s3;s7;s7;s7;s9;s9;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;0,-1,0;1.735,2.0001,0;0,3.0104,0;1,-1,0;-1,-1,0;0,-2,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.7365,2.5001,0;2.1673,1.7489,0;
Duplicates	ChEBI194915
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194915.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194915.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194915.sdf