CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194798 (107982)

Formula C₇H₃F₄NO₂

MW 209.11

InChIKey ABXMDMDQUVWALB-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.31

logP 1.9377

PSA 50.19

MR 36.1563

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -246.70564

PM7_Total_Energy_ev -3539.93781

PM7_Electronic_Energy_ev -15922.98675

PM7_Dipole_Debye 2.12

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.38

PM7_LUMO_Energy_ev -1.961

PM7_COSMO_Area_square_ang 186.15

PM7_COSMO_Volue_cubic_ang 193.1

PM7_Electron_Affinity_ev 1.961

PM7_Ionization_Energy_ev 11.38

PM7_Energy_Gap_ev 9.419

PM7_Global_Hardness_ev 4.7095

PM7_Global_Softness_ev 0.21233676611105212

PM7_Chemical_Potential_ev -6.6705

PM7_Electronigativity_ev 6.6705

PM7_Back_Donation_Energy_ev -1.177375

PM7_Electrophilicity_ev 4.72402274657607

OPENEYE_Name 2-fluoro-4-(trifluoromethyl)pyridine-3-carboxylic acid

SMILES c1cnc(c(c1C(F)(F)F)C(=O)O)F

Canonical_SMILES OC(=O)c1c(F)nccc1C(F)(F)F

InChI 1/C7H3F4NO2/c8-5-4(6(13)14)3(1-2-12-5)7(9,10)11/h1-2H,(H,13,14)/f/h13H

InChI_3D 1S/C7H3F4NO2/c8-5-4(6(13)14)3(1-2-12-5)7(9,10)11/h1-2H,(H,13,14)

AuxInfo 1/1/N:1,2,4,3,5,6,7,11,12,13,14,8,9,10/E:(9,10,11)(13,14)/F:1,2,4,3,5,6,7,11,12,13,14,8,10,9/E:(9,10,11)/rA:17nCCCCCCCNOOFFFFHHH/rB:d1;;s1d3;s3;s3;s4;s2d5;d6;s6;s5;s7;s7;s7;s1;s2;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;2.3818,-.3797,0;0,-1,0;0,2.0104,0;2.3803,-1.3797,0;3.2485,.119,0;1.735,2.0001,0;1,-1,0;-1,-1,0;0,-2,0;-1.3001,.2469,0;-1.3012,1.7514,0;3.6812,-.1316,0;

Duplicates ChEBI194798

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194798.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194798.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194798.sdf

Formula	C₇H₃F₄NO₂
MW	209.11
InChIKey	ABXMDMDQUVWALB-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.31
logP	1.9377
PSA	50.19
MR	36.1563
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-246.70564
PM7_Total_Energy_ev	-3539.93781
PM7_Electronic_Energy_ev	-15922.98675
PM7_Dipole_Debye	2.12
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.38
PM7_LUMO_Energy_ev	-1.961
PM7_COSMO_Area_square_ang	186.15
PM7_COSMO_Volue_cubic_ang	193.1
PM7_Electron_Affinity_ev	1.961
PM7_Ionization_Energy_ev	11.38
PM7_Energy_Gap_ev	9.419
PM7_Global_Hardness_ev	4.7095
PM7_Global_Softness_ev	0.21233676611105212
PM7_Chemical_Potential_ev	-6.6705
PM7_Electronigativity_ev	6.6705
PM7_Back_Donation_Energy_ev	-1.177375
PM7_Electrophilicity_ev	4.72402274657607
OPENEYE_Name	2-fluoro-4-(trifluoromethyl)pyridine-3-carboxylic acid
SMILES	c1cnc(c(c1C(F)(F)F)C(=O)O)F
Canonical_SMILES	OC(=O)c1c(F)nccc1C(F)(F)F
InChI	1/C7H3F4NO2/c8-5-4(6(13)14)3(1-2-12-5)7(9,10)11/h1-2H,(H,13,14)/f/h13H
InChI_3D	1S/C7H3F4NO2/c8-5-4(6(13)14)3(1-2-12-5)7(9,10)11/h1-2H,(H,13,14)
AuxInfo	1/1/N:1,2,4,3,5,6,7,11,12,13,14,8,9,10/E:(9,10,11)(13,14)/F:1,2,4,3,5,6,7,11,12,13,14,8,10,9/E:(9,10,11)/rA:17nCCCCCCCNOOFFFFHHH/rB:d1;;s1d3;s3;s3;s4;s2d5;d6;s6;s5;s7;s7;s7;s1;s2;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;2.3818,-.3797,0;0,-1,0;0,2.0104,0;2.3803,-1.3797,0;3.2485,.119,0;1.735,2.0001,0;1,-1,0;-1,-1,0;0,-2,0;-1.3001,.2469,0;-1.3012,1.7514,0;3.6812,-.1316,0;
Duplicates	ChEBI194798
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194798.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194798.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194798.sdf