CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189499 (103706)

Formula C₁₄H₁₀F₄N₂O

MW 298.25

InChIKey MTGGRAPODRYWNG-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.25

logP 3.8732

PSA 41.99

MR 68.3772

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.81742

PM7_Total_Energy_ev -4385.18202

PM7_Electronic_Energy_ev -25054.51995

PM7_Dipole_Debye 4.61334

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.46

PM7_LUMO_Energy_ev -1.546

PM7_COSMO_Area_square_ang 294.1

PM7_COSMO_Volue_cubic_ang 315.67

PM7_Electron_Affinity_ev 1.546

PM7_Ionization_Energy_ev 9.46

PM7_Energy_Gap_ev 7.914

PM7_Global_Hardness_ev 3.957

PM7_Global_Softness_ev 0.25271670457417234

PM7_Chemical_Potential_ev -5.503

PM7_Electronigativity_ev 5.503

PM7_Back_Donation_Energy_ev -0.98925

PM7_Electrophilicity_ev 3.8265111195350014

OPENEYE_Name ~{N}-(2-fluorophenyl)-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide

SMILES c1ccc(c(c1)NC(=O)c2ccc(nc2C)C(F)(F)F)F

Canonical_SMILES O=C(c1ccc(nc1C)C(F)(F)F)Nc1ccccc1F

InChI 1/C14H10F4N2O/c1-8-9(6-7-12(19-8)14(16,17)18)13(21)20-11-5-3-2-4-10(11)15/h2-7H,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C14H10F4N2O/c1-8-9(6-7-12(19-8)14(16,17)18)13(21)20-11-5-3-2-4-10(11)15/h2-7H,1H3,(H,20,21)

AuxInfo 1/1/N:13,2,1,5,4,3,6,11,7,9,8,10,12,14,18,19,20,21,15,16,17/E:(16,17,18)/F:m/E:m/rA:31nCCCCCCCCCCCCCCNNOFFFFHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;d5s8;s6;d7;s7;s11;s10;d10s11;s8s12;d12;s9;s14;s14;s14;s1;s2;s3;s4;s5;s6;s13;s13;s13;s16;/rC:3.4575,-3.0115,0;4.3272,-2.5178,0;;2.5922,-2.5102,0;4.3316,-1.5126,0;-.8675,.4975,0;.8675,.4975,0;2.5966,-1.505,0;3.4664,-1.0011,0;-.8675,1.5027,0;.8675,1.5027,0;1.7328,-.0038,0;2.3856,2.3732,0;-1.735,2.0001,0;0,2.0104,0;1.7313,-1.0038,0;2.5995,.495,0;3.4708,-.0011,0;-2.2324,1.1326,0;-1.2376,2.8676,0;-2.6025,2.4976,0;3.4553,-3.5115,0;4.7588,-2.7704,0;0,-.5,0;2.1585,-2.7589,0;4.7665,-1.2658,0;-1.3001,.2469,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;1.298,-1.2531,0;

Duplicates ChEBI189499

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189499.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189499.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189499.sdf

Formula	C₁₄H₁₀F₄N₂O
MW	298.25
InChIKey	MTGGRAPODRYWNG-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.25
logP	3.8732
PSA	41.99
MR	68.3772
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.81742
PM7_Total_Energy_ev	-4385.18202
PM7_Electronic_Energy_ev	-25054.51995
PM7_Dipole_Debye	4.61334
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.46
PM7_LUMO_Energy_ev	-1.546
PM7_COSMO_Area_square_ang	294.1
PM7_COSMO_Volue_cubic_ang	315.67
PM7_Electron_Affinity_ev	1.546
PM7_Ionization_Energy_ev	9.46
PM7_Energy_Gap_ev	7.914
PM7_Global_Hardness_ev	3.957
PM7_Global_Softness_ev	0.25271670457417234
PM7_Chemical_Potential_ev	-5.503
PM7_Electronigativity_ev	5.503
PM7_Back_Donation_Energy_ev	-0.98925
PM7_Electrophilicity_ev	3.8265111195350014
OPENEYE_Name	~{N}-(2-fluorophenyl)-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
SMILES	c1ccc(c(c1)NC(=O)c2ccc(nc2C)C(F)(F)F)F
Canonical_SMILES	O=C(c1ccc(nc1C)C(F)(F)F)Nc1ccccc1F
InChI	1/C14H10F4N2O/c1-8-9(6-7-12(19-8)14(16,17)18)13(21)20-11-5-3-2-4-10(11)15/h2-7H,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C14H10F4N2O/c1-8-9(6-7-12(19-8)14(16,17)18)13(21)20-11-5-3-2-4-10(11)15/h2-7H,1H3,(H,20,21)
AuxInfo	1/1/N:13,2,1,5,4,3,6,11,7,9,8,10,12,14,18,19,20,21,15,16,17/E:(16,17,18)/F:m/E:m/rA:31nCCCCCCCCCCCCCCNNOFFFFHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;d5s8;s6;d7;s7;s11;s10;d10s11;s8s12;d12;s9;s14;s14;s14;s1;s2;s3;s4;s5;s6;s13;s13;s13;s16;/rC:3.4575,-3.0115,0;4.3272,-2.5178,0;;2.5922,-2.5102,0;4.3316,-1.5126,0;-.8675,.4975,0;.8675,.4975,0;2.5966,-1.505,0;3.4664,-1.0011,0;-.8675,1.5027,0;.8675,1.5027,0;1.7328,-.0038,0;2.3856,2.3732,0;-1.735,2.0001,0;0,2.0104,0;1.7313,-1.0038,0;2.5995,.495,0;3.4708,-.0011,0;-2.2324,1.1326,0;-1.2376,2.8676,0;-2.6025,2.4976,0;3.4553,-3.5115,0;4.7588,-2.7704,0;0,-.5,0;2.1585,-2.7589,0;4.7665,-1.2658,0;-1.3001,.2469,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;1.298,-1.2531,0;
Duplicates	ChEBI189499
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189499.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189499.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189499.sdf