CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183411 (98226)

Formula C₁₅H₁₁F₃N₂O₃

MW 324.26

InChIKey WISZZGKBXONFQN-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 3.2123

PSA 68.29

MR 74.7327

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.90654

PM7_Total_Energy_ev -4646.57253

PM7_Electronic_Energy_ev -27265.83992

PM7_Dipole_Debye 6.52698

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.55

PM7_LUMO_Energy_ev -1.854

PM7_COSMO_Area_square_ang 322.92

PM7_COSMO_Volue_cubic_ang 342.04

PM7_Electron_Affinity_ev 1.854

PM7_Ionization_Energy_ev 9.55

PM7_Energy_Gap_ev 7.696

PM7_Global_Hardness_ev 3.848

PM7_Global_Softness_ev 0.2598752598752599

PM7_Chemical_Potential_ev -5.702

PM7_Electronigativity_ev 5.702

PM7_Back_Donation_Energy_ev -0.962

PM7_Electrophilicity_ev 4.224636694386694

OPENEYE_Name methyl 6-[[4-(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxylate

SMILES c1cc(ncc1C(=O)OC)C(=O)Nc2ccc(cc2)C(F)(F)F

Canonical_SMILES COC(=O)c1ccc(nc1)C(=O)Nc1ccc(cc1)C(F)(F)F

InChI 1/C15H11F3N2O3/c1-23-14(22)9-2-7-12(19-8-9)13(21)20-11-5-3-10(4-6-11)15(16,17)18/h2-8H,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C15H11F3N2O3/c1-23-14(22)9-2-7-12(19-8-9)13(21)20-11-5-3-10(4-6-11)15(16,17)18/h2-8H,1H3,(H,20,21)

AuxInfo 1/1/N:14,1,2,3,4,5,6,7,8,9,10,11,13,12,15,21,22,23,16,17,19,18,20/E:(3,4)(5,6)(16,17,18)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCNNOOOFFFHHHHHHHHHHH/rB:;;d2;s3;d1;;s1d7;s2d3;s4d5;s6;s8;s11;;s9;s7d11;s10s13;d12;d13;s12s14;s15;s15;s15;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s17;/rC:;-4.3479,3.5002,0;-5.211,1.9951,0;-3.4759,3.0001,0;-4.339,1.495,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-5.2111,2.9951,0;-3.467,1.995,0;-.8675,1.5027,0;1.7328,-.0038,0;-1.735,2.0001,0;3.4648,-.0063,0;-6.0786,3.4925,0;0,2.0104,0;-2.5995,1.4976,0;1.7313,-1.0038,0;-1.7379,3.0001,0;2.5995,.495,0;-6.576,2.625,0;-5.5811,4.36,0;-6.946,3.99,0;0,-.5,0;-4.3501,4.0002,0;-5.6436,1.7444,0;-3.0444,3.2527,0;-4.339,.995,0;-1.3001,.2469,0;1.3012,1.7514,0;3.7155,.4264,0;3.2142,-.4389,0;3.8975,-.2569,0;-2.5981,.9976,0;

Duplicates ChEBI183411

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183411.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183411.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183411.sdf

Formula	C₁₅H₁₁F₃N₂O₃
MW	324.26
InChIKey	WISZZGKBXONFQN-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	3.2123
PSA	68.29
MR	74.7327
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.90654
PM7_Total_Energy_ev	-4646.57253
PM7_Electronic_Energy_ev	-27265.83992
PM7_Dipole_Debye	6.52698
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.55
PM7_LUMO_Energy_ev	-1.854
PM7_COSMO_Area_square_ang	322.92
PM7_COSMO_Volue_cubic_ang	342.04
PM7_Electron_Affinity_ev	1.854
PM7_Ionization_Energy_ev	9.55
PM7_Energy_Gap_ev	7.696
PM7_Global_Hardness_ev	3.848
PM7_Global_Softness_ev	0.2598752598752599
PM7_Chemical_Potential_ev	-5.702
PM7_Electronigativity_ev	5.702
PM7_Back_Donation_Energy_ev	-0.962
PM7_Electrophilicity_ev	4.224636694386694
OPENEYE_Name	methyl 6-[[4-(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxylate
SMILES	c1cc(ncc1C(=O)OC)C(=O)Nc2ccc(cc2)C(F)(F)F
Canonical_SMILES	COC(=O)c1ccc(nc1)C(=O)Nc1ccc(cc1)C(F)(F)F
InChI	1/C15H11F3N2O3/c1-23-14(22)9-2-7-12(19-8-9)13(21)20-11-5-3-10(4-6-11)15(16,17)18/h2-8H,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C15H11F3N2O3/c1-23-14(22)9-2-7-12(19-8-9)13(21)20-11-5-3-10(4-6-11)15(16,17)18/h2-8H,1H3,(H,20,21)
AuxInfo	1/1/N:14,1,2,3,4,5,6,7,8,9,10,11,13,12,15,21,22,23,16,17,19,18,20/E:(3,4)(5,6)(16,17,18)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCNNOOOFFFHHHHHHHHHHH/rB:;;d2;s3;d1;;s1d7;s2d3;s4d5;s6;s8;s11;;s9;s7d11;s10s13;d12;d13;s12s14;s15;s15;s15;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s17;/rC:;-4.3479,3.5002,0;-5.211,1.9951,0;-3.4759,3.0001,0;-4.339,1.495,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-5.2111,2.9951,0;-3.467,1.995,0;-.8675,1.5027,0;1.7328,-.0038,0;-1.735,2.0001,0;3.4648,-.0063,0;-6.0786,3.4925,0;0,2.0104,0;-2.5995,1.4976,0;1.7313,-1.0038,0;-1.7379,3.0001,0;2.5995,.495,0;-6.576,2.625,0;-5.5811,4.36,0;-6.946,3.99,0;0,-.5,0;-4.3501,4.0002,0;-5.6436,1.7444,0;-3.0444,3.2527,0;-4.339,.995,0;-1.3001,.2469,0;1.3012,1.7514,0;3.7155,.4264,0;3.2142,-.4389,0;3.8975,-.2569,0;-2.5981,.9976,0;
Duplicates	ChEBI183411
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183411.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183411.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183411.sdf