CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194691 (107868)

Formula C₇H₃ClF₃NO₂

MW 225.56

InChIKey TVUNLKOAOAHOBJ-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 -0.23

logP 2.452

PSA 50.19

MR 41.2083

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.58653

PM7_Total_Energy_ev -3341.21773

PM7_Electronic_Energy_ev -14858.18482

PM7_Dipole_Debye 0.51963

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.959

PM7_LUMO_Energy_ev -2.026

PM7_COSMO_Area_square_ang 206.91

PM7_COSMO_Volue_cubic_ang 208.72

PM7_Electron_Affinity_ev 2.026

PM7_Ionization_Energy_ev 10.959

PM7_Energy_Gap_ev 8.933

PM7_Global_Hardness_ev 4.4665

PM7_Global_Softness_ev 0.2238889510802642

PM7_Chemical_Potential_ev -6.4925

PM7_Electronigativity_ev 6.4925

PM7_Back_Donation_Energy_ev -1.116625

PM7_Electrophilicity_ev 4.718745802082167

OPENEYE_Name 6-chloro-4-(trifluoromethyl)pyridine-2-carboxylic acid

SMILES c1c(cc(nc1C(=O)O)Cl)C(F)(F)F

Canonical_SMILES Clc1nc(cc(c1)C(F)(F)F)C(=O)O

InChI 1/C7H3ClF3NO2/c8-5-2-3(7(9,10)11)1-4(12-5)6(13)14/h1-2H,(H,13,14)/f/h13H

InChI_3D 1S/C7H3ClF3NO2/c8-5-2-3(7(9,10)11)1-4(12-5)6(13)14/h1-2H,(H,13,14)

AuxInfo 1/1/N:1,2,3,4,5,6,7,14,11,12,13,8,9,10/E:(9,10,11)(13,14)/F:1,2,3,4,5,6,7,14,11,12,13,8,10,9/E:(9,10,11)/rA:17nCCCCCCCNOOFFFClHHH/rB:;d1s2;s1;d2;s4;s3;d4s5;d6;s6;s7;s7;s7;s5;s1;s2;s10;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-1.735,2.0001,0;0,-1,0;0,2.0104,0;-1.7379,3.0001,0;-2.5995,1.4976,0;1,-1,0;-1,-1,0;0,-2,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0333,1.7463,0;

Duplicates ChEBI194691

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194691.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194691.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194691.sdf

Formula	C₇H₃ClF₃NO₂
MW	225.56
InChIKey	TVUNLKOAOAHOBJ-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	-0.23
logP	2.452
PSA	50.19
MR	41.2083
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.58653
PM7_Total_Energy_ev	-3341.21773
PM7_Electronic_Energy_ev	-14858.18482
PM7_Dipole_Debye	0.51963
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.959
PM7_LUMO_Energy_ev	-2.026
PM7_COSMO_Area_square_ang	206.91
PM7_COSMO_Volue_cubic_ang	208.72
PM7_Electron_Affinity_ev	2.026
PM7_Ionization_Energy_ev	10.959
PM7_Energy_Gap_ev	8.933
PM7_Global_Hardness_ev	4.4665
PM7_Global_Softness_ev	0.2238889510802642
PM7_Chemical_Potential_ev	-6.4925
PM7_Electronigativity_ev	6.4925
PM7_Back_Donation_Energy_ev	-1.116625
PM7_Electrophilicity_ev	4.718745802082167
OPENEYE_Name	6-chloro-4-(trifluoromethyl)pyridine-2-carboxylic acid
SMILES	c1c(cc(nc1C(=O)O)Cl)C(F)(F)F
Canonical_SMILES	Clc1nc(cc(c1)C(F)(F)F)C(=O)O
InChI	1/C7H3ClF3NO2/c8-5-2-3(7(9,10)11)1-4(12-5)6(13)14/h1-2H,(H,13,14)/f/h13H
InChI_3D	1S/C7H3ClF3NO2/c8-5-2-3(7(9,10)11)1-4(12-5)6(13)14/h1-2H,(H,13,14)
AuxInfo	1/1/N:1,2,3,4,5,6,7,14,11,12,13,8,9,10/E:(9,10,11)(13,14)/F:1,2,3,4,5,6,7,14,11,12,13,8,10,9/E:(9,10,11)/rA:17nCCCCCCCNOOFFFClHHH/rB:;d1s2;s1;d2;s4;s3;d4s5;d6;s6;s7;s7;s7;s5;s1;s2;s10;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-1.735,2.0001,0;0,-1,0;0,2.0104,0;-1.7379,3.0001,0;-2.5995,1.4976,0;1,-1,0;-1,-1,0;0,-2,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0333,1.7463,0;
Duplicates	ChEBI194691
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194691.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194691.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194691.sdf