CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194690 (107867)

Formula C₇H₅ClF₃NO

MW 211.58

InChIKey UCFTYLMKCJPWBX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 1

Unbranched_Chain 1

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 3.21

logP 3.402

PSA 35.25

MR 42.5394

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.7425

PM7_Total_Energy_ev -3073.27242

PM7_Electronic_Energy_ev -14016.75065

PM7_Dipole_Debye 3.86452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.935

PM7_LUMO_Energy_ev -0.814

PM7_COSMO_Area_square_ang 197.82

PM7_COSMO_Volue_cubic_ang 205.27

PM7_Electron_Affinity_ev 0.814

PM7_Ionization_Energy_ev 8.935

PM7_Energy_Gap_ev 8.121

PM7_Global_Hardness_ev 4.0605

PM7_Global_Softness_ev 0.24627508927471986

PM7_Chemical_Potential_ev -4.8745

PM7_Electronigativity_ev 4.8745

PM7_Back_Donation_Energy_ev -1.015125

PM7_Electrophilicity_ev 2.925840444526536

OPENEYE_Name 4-chloro-2-(trifluoromethoxy)aniline

SMILES c1cc(cc(c1N)OC(F)(F)F)Cl

Canonical_SMILES FC(Oc1cc(Cl)ccc1N)(F)F

InChI 1/C7H5ClF3NO/c8-4-1-2-5(12)6(3-4)13-7(9,10)11/h1-3H,12H2

InChI_3D 1S/C7H5ClF3NO/c8-4-1-2-5(12)6(3-4)13-7(9,10)11/h1-3H,12H2

AuxInfo 1/0/N:2,1,3,6,4,5,7,13,10,11,12,8,9/E:(9,10,11)/rA:18nCCCCCCCNOFFFClHHHHH/rB:d1;;s1;s3d4;s2d3;;s4;s5s7;s7;s7;s7;s6;s1;s2;s3;s8;s8;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;3.2485,.119,0;0,-1,0;2.3818,-.3797,0;2.7498,.9858,0;3.7473,-.7477,0;4.1153,.6178,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;-.433,-1.25,0;

Duplicates ChEBI194690

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194690.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194690.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194690.sdf

Formula	C₇H₅ClF₃NO
MW	211.58
InChIKey	UCFTYLMKCJPWBX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	1
Unbranched_Chain	1
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	3.21
logP	3.402
PSA	35.25
MR	42.5394
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.7425
PM7_Total_Energy_ev	-3073.27242
PM7_Electronic_Energy_ev	-14016.75065
PM7_Dipole_Debye	3.86452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.935
PM7_LUMO_Energy_ev	-0.814
PM7_COSMO_Area_square_ang	197.82
PM7_COSMO_Volue_cubic_ang	205.27
PM7_Electron_Affinity_ev	0.814
PM7_Ionization_Energy_ev	8.935
PM7_Energy_Gap_ev	8.121
PM7_Global_Hardness_ev	4.0605
PM7_Global_Softness_ev	0.24627508927471986
PM7_Chemical_Potential_ev	-4.8745
PM7_Electronigativity_ev	4.8745
PM7_Back_Donation_Energy_ev	-1.015125
PM7_Electrophilicity_ev	2.925840444526536
OPENEYE_Name	4-chloro-2-(trifluoromethoxy)aniline
SMILES	c1cc(cc(c1N)OC(F)(F)F)Cl
Canonical_SMILES	FC(Oc1cc(Cl)ccc1N)(F)F
InChI	1/C7H5ClF3NO/c8-4-1-2-5(12)6(3-4)13-7(9,10)11/h1-3H,12H2
InChI_3D	1S/C7H5ClF3NO/c8-4-1-2-5(12)6(3-4)13-7(9,10)11/h1-3H,12H2
AuxInfo	1/0/N:2,1,3,6,4,5,7,13,10,11,12,8,9/E:(9,10,11)/rA:18nCCCCCCCNOFFFClHHHHH/rB:d1;;s1;s3d4;s2d3;;s4;s5s7;s7;s7;s7;s6;s1;s2;s3;s8;s8;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;3.2485,.119,0;0,-1,0;2.3818,-.3797,0;2.7498,.9858,0;3.7473,-.7477,0;4.1153,.6178,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;-.433,-1.25,0;
Duplicates	ChEBI194690
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194690.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194690.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194690.sdf