CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183364 (98178)

Formula C₈H₇F₃N₂O₂

MW 220.16

InChIKey VFLNKWOUCVJBOA-GAJRPKRDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1

logP 1.9082

PSA 65.21

MR 43.8259

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.61069

PM7_Total_Energy_ev -3437.20723

PM7_Electronic_Energy_ev -17164.14449

PM7_Dipole_Debye 3.27795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.247

PM7_LUMO_Energy_ev -1.504

PM7_COSMO_Area_square_ang 211.49

PM7_COSMO_Volue_cubic_ang 219.27

PM7_Electron_Affinity_ev 1.504

PM7_Ionization_Energy_ev 10.247

PM7_Energy_Gap_ev 8.743

PM7_Global_Hardness_ev 4.3715

PM7_Global_Softness_ev 0.22875443211712226

PM7_Chemical_Potential_ev -5.8755

PM7_Electronigativity_ev 5.8755

PM7_Back_Donation_Energy_ev -1.092875

PM7_Electrophilicity_ev 3.9484730927599223

OPENEYE_Name 6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide

SMILES c1c(c(cnc1OC)C(=O)N)C(F)(F)F

Canonical_SMILES COc1ncc(c(c1)C(F)(F)F)C(=O)N

InChI 1/C8H7F3N2O2/c1-15-6-2-5(8(9,10)11)4(3-13-6)7(12)14/h2-3H,1H3,(H2,12,14)/f/h12H2

InChI_3D 1S/C8H7F3N2O2/c1-15-6-2-5(8(9,10)11)4(3-13-6)7(12)14/h2-3H,1H3,(H2,12,14)

AuxInfo 1/1/N:7,1,2,3,4,5,6,8,13,14,15,10,9,11,12/E:(9,10,11)/F:m/E:m/rA:22nCCCCCCCCNNOOFFFHHHHHHH/rB:;d2;d1s3;s1;s3;;s4;s2d5;s6;d6;s5s7;s8;s8;s8;s1;s2;s7;s7;s7;s10;s10;/rC:-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;;-.8675,1.5027,0;2.3818,-.3797,0;-2.3886,3.3732,0;0,-1,0;0,2.0104,0;3.2485,.119,0;2.3803,-1.3797,0;-2.3856,2.3732,0;1,-1,0;-1,-1,0;0,-2,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;3.6812,-.1316,0;3.2492,.619,0;

Duplicates ChEBI183364

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183364.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183364.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183364.sdf

Formula	C₈H₇F₃N₂O₂
MW	220.16
InChIKey	VFLNKWOUCVJBOA-GAJRPKRDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1
logP	1.9082
PSA	65.21
MR	43.8259
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.61069
PM7_Total_Energy_ev	-3437.20723
PM7_Electronic_Energy_ev	-17164.14449
PM7_Dipole_Debye	3.27795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.247
PM7_LUMO_Energy_ev	-1.504
PM7_COSMO_Area_square_ang	211.49
PM7_COSMO_Volue_cubic_ang	219.27
PM7_Electron_Affinity_ev	1.504
PM7_Ionization_Energy_ev	10.247
PM7_Energy_Gap_ev	8.743
PM7_Global_Hardness_ev	4.3715
PM7_Global_Softness_ev	0.22875443211712226
PM7_Chemical_Potential_ev	-5.8755
PM7_Electronigativity_ev	5.8755
PM7_Back_Donation_Energy_ev	-1.092875
PM7_Electrophilicity_ev	3.9484730927599223
OPENEYE_Name	6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide
SMILES	c1c(c(cnc1OC)C(=O)N)C(F)(F)F
Canonical_SMILES	COc1ncc(c(c1)C(F)(F)F)C(=O)N
InChI	1/C8H7F3N2O2/c1-15-6-2-5(8(9,10)11)4(3-13-6)7(12)14/h2-3H,1H3,(H2,12,14)/f/h12H2
InChI_3D	1S/C8H7F3N2O2/c1-15-6-2-5(8(9,10)11)4(3-13-6)7(12)14/h2-3H,1H3,(H2,12,14)
AuxInfo	1/1/N:7,1,2,3,4,5,6,8,13,14,15,10,9,11,12/E:(9,10,11)/F:m/E:m/rA:22nCCCCCCCCNNOOFFFHHHHHHH/rB:;d2;d1s3;s1;s3;;s4;s2d5;s6;d6;s5s7;s8;s8;s8;s1;s2;s7;s7;s7;s10;s10;/rC:-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;;-.8675,1.5027,0;2.3818,-.3797,0;-2.3886,3.3732,0;0,-1,0;0,2.0104,0;3.2485,.119,0;2.3803,-1.3797,0;-2.3856,2.3732,0;1,-1,0;-1,-1,0;0,-2,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;3.6812,-.1316,0;3.2492,.619,0;
Duplicates	ChEBI183364
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183364.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183364.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183364.sdf