CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194252 (107522)

Formula C₇H₄F₃NO₂

MW 191.11

InChIKey LMRJHNFECNKDKH-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 13

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 -0.82

logP 1.7986

PSA 50.19

MR 36.1983

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.49437

PM7_Total_Energy_ev -3087.9762

PM7_Electronic_Energy_ev -13806.2242

PM7_Dipole_Debye 2.05873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.261

PM7_LUMO_Energy_ev -1.748

PM7_COSMO_Area_square_ang 179.29

PM7_COSMO_Volue_cubic_ang 183.77

PM7_Electron_Affinity_ev 1.748

PM7_Ionization_Energy_ev 11.261

PM7_Energy_Gap_ev 9.513

PM7_Global_Hardness_ev 4.7565

PM7_Global_Softness_ev 0.21023862083464734

PM7_Chemical_Potential_ev -6.5045

PM7_Electronigativity_ev 6.5045

PM7_Back_Donation_Energy_ev -1.189125

PM7_Electrophilicity_ev 4.447442473457374

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

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

Canonical_SMILES OC(=O)c1cnccc1C(F)(F)F

InChI 1/C7H4F3NO2/c8-7(9,10)5-1-2-11-3-4(5)6(12)13/h1-3H,(H,12,13)/f/h12H

InChI_3D 1S/C7H4F3NO2/c8-7(9,10)5-1-2-11-3-4(5)6(12)13/h1-3H,(H,12,13)

AuxInfo 1/1/N:1,2,3,4,5,6,7,11,12,13,8,9,10/E:(8,9,10)(12,13)/F:1,2,3,4,5,6,7,11,12,13,8,10,9/E:(8,9,10)/rA:17nCCCCCCCNOOFFFHHHH/rB:d1;;s3;s1d4;s4;s5;s2d3;d6;s6;s7;s7;s7;s1;s2;s3;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;2.3818,-.3797,0;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;3.6812,-.1316,0;

Duplicates ChEBI194252

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194252.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194252.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194252.sdf

Formula	C₇H₄F₃NO₂
MW	191.11
InChIKey	LMRJHNFECNKDKH-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	13
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	-0.82
logP	1.7986
PSA	50.19
MR	36.1983
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.49437
PM7_Total_Energy_ev	-3087.9762
PM7_Electronic_Energy_ev	-13806.2242
PM7_Dipole_Debye	2.05873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.261
PM7_LUMO_Energy_ev	-1.748
PM7_COSMO_Area_square_ang	179.29
PM7_COSMO_Volue_cubic_ang	183.77
PM7_Electron_Affinity_ev	1.748
PM7_Ionization_Energy_ev	11.261
PM7_Energy_Gap_ev	9.513
PM7_Global_Hardness_ev	4.7565
PM7_Global_Softness_ev	0.21023862083464734
PM7_Chemical_Potential_ev	-6.5045
PM7_Electronigativity_ev	6.5045
PM7_Back_Donation_Energy_ev	-1.189125
PM7_Electrophilicity_ev	4.447442473457374
OPENEYE_Name	4-(trifluoromethyl)pyridine-3-carboxylic acid
SMILES	c1cncc(c1C(F)(F)F)C(=O)O
Canonical_SMILES	OC(=O)c1cnccc1C(F)(F)F
InChI	1/C7H4F3NO2/c8-7(9,10)5-1-2-11-3-4(5)6(12)13/h1-3H,(H,12,13)/f/h12H
InChI_3D	1S/C7H4F3NO2/c8-7(9,10)5-1-2-11-3-4(5)6(12)13/h1-3H,(H,12,13)
AuxInfo	1/1/N:1,2,3,4,5,6,7,11,12,13,8,9,10/E:(8,9,10)(12,13)/F:1,2,3,4,5,6,7,11,12,13,8,10,9/E:(8,9,10)/rA:17nCCCCCCCNOOFFFHHHH/rB:d1;;s3;s1d4;s4;s5;s2d3;d6;s6;s7;s7;s7;s1;s2;s3;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;2.3818,-.3797,0;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;3.6812,-.1316,0;
Duplicates	ChEBI194252
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194252.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194252.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194252.sdf