CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194892 (108080)

Formula C₈H₆F₃NO₂

MW 205.14

InChIKey RFUABQNZKSSKRX-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 2

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 1.43

logP 1.887

PSA 39.19

MR 40.5185

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.49678

PM7_Total_Energy_ev -3237.53498

PM7_Electronic_Energy_ev -15487.05704

PM7_Dipole_Debye 2.08126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.06

PM7_LUMO_Energy_ev -1.561

PM7_COSMO_Area_square_ang 200.04

PM7_COSMO_Volue_cubic_ang 206.36

PM7_Electron_Affinity_ev 1.561

PM7_Ionization_Energy_ev 11.06

PM7_Energy_Gap_ev 9.499

PM7_Global_Hardness_ev 4.7495

PM7_Global_Softness_ev 0.21054847878724076

PM7_Chemical_Potential_ev -6.3105

PM7_Electronigativity_ev 6.3105

PM7_Back_Donation_Energy_ev -1.187375

PM7_Electrophilicity_ev 4.192273949889462

OPENEYE_Name methyl 4-(trifluoromethyl)pyridine-3-carboxylate

SMILES c1cncc(c1C(F)(F)F)C(=O)OC

Canonical_SMILES COC(=O)c1cnccc1C(F)(F)F

InChI 1/C8H6F3NO2/c1-14-7(13)5-4-12-3-2-6(5)8(9,10)11/h2-4H,1H3

InChI_3D 1S/C8H6F3NO2/c1-14-7(13)5-4-12-3-2-6(5)8(9,10)11/h2-4H,1H3

AuxInfo 1/0/N:7,1,2,3,4,5,6,8,12,13,14,9,10,11/E:(9,10,11)/rA:20nCCCCCCCCNOOFFFHHHHHH/rB:d1;;s3;s1d4;s4;;s5;s2d3;d6;s6s7;s8;s8;s8;s1;s2;s3;s7;s7;s7;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;2.3818,-.3797,0;3.25,1.119,0;0,-1,0;0,2.0104,0;2.3803,-1.3797,0;3.2485,.119,0;1,-1,0;-1,-1,0;0,-2,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.75,1.1183,0;3.2507,1.619,0;2.75,1.1198,0;

Duplicates ChEBI194892

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194892.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194892.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194892.sdf

Formula	C₈H₆F₃NO₂
MW	205.14
InChIKey	RFUABQNZKSSKRX-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	2
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	1.43
logP	1.887
PSA	39.19
MR	40.5185
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.49678
PM7_Total_Energy_ev	-3237.53498
PM7_Electronic_Energy_ev	-15487.05704
PM7_Dipole_Debye	2.08126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.06
PM7_LUMO_Energy_ev	-1.561
PM7_COSMO_Area_square_ang	200.04
PM7_COSMO_Volue_cubic_ang	206.36
PM7_Electron_Affinity_ev	1.561
PM7_Ionization_Energy_ev	11.06
PM7_Energy_Gap_ev	9.499
PM7_Global_Hardness_ev	4.7495
PM7_Global_Softness_ev	0.21054847878724076
PM7_Chemical_Potential_ev	-6.3105
PM7_Electronigativity_ev	6.3105
PM7_Back_Donation_Energy_ev	-1.187375
PM7_Electrophilicity_ev	4.192273949889462
OPENEYE_Name	methyl 4-(trifluoromethyl)pyridine-3-carboxylate
SMILES	c1cncc(c1C(F)(F)F)C(=O)OC
Canonical_SMILES	COC(=O)c1cnccc1C(F)(F)F
InChI	1/C8H6F3NO2/c1-14-7(13)5-4-12-3-2-6(5)8(9,10)11/h2-4H,1H3
InChI_3D	1S/C8H6F3NO2/c1-14-7(13)5-4-12-3-2-6(5)8(9,10)11/h2-4H,1H3
AuxInfo	1/0/N:7,1,2,3,4,5,6,8,12,13,14,9,10,11/E:(9,10,11)/rA:20nCCCCCCCCNOOFFFHHHHHH/rB:d1;;s3;s1d4;s4;;s5;s2d3;d6;s6s7;s8;s8;s8;s1;s2;s3;s7;s7;s7;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;2.3818,-.3797,0;3.25,1.119,0;0,-1,0;0,2.0104,0;2.3803,-1.3797,0;3.2485,.119,0;1,-1,0;-1,-1,0;0,-2,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.75,1.1183,0;3.2507,1.619,0;2.75,1.1198,0;
Duplicates	ChEBI194892
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194892.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194892.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194892.sdf