CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186045_p0 (2527865)

Formula C₂₀H₁₈F₃N₅O₂

MW 417.39

InChIKey MLHDMDOLPFCFIS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 3.0808

PSA 75.36

MR 108.898

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.77964

PM7_Total_Energy_ev -5616.00351

PM7_Electronic_Energy_ev -39610.64436

PM7_Dipole_Debye 6.87794

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.241

PM7_LUMO_Energy_ev -1.817

PM7_COSMO_Area_square_ang 410.59

PM7_COSMO_Volue_cubic_ang 456.76

PM7_Electron_Affinity_ev 1.817

PM7_Ionization_Energy_ev 9.241

PM7_Energy_Gap_ev 7.424

PM7_Global_Hardness_ev 3.712

PM7_Global_Softness_ev 0.26939655172413796

PM7_Chemical_Potential_ev -5.529

PM7_Electronigativity_ev 5.529

PM7_Back_Donation_Energy_ev -0.928

PM7_Electrophilicity_ev 4.117704876077586

OPENEYE_Name (4-methylpiperazin-1-yl)-[6-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-pyridyl]methanone

SMILES c1cc(ccc1c2nc(on2)c3ccc(cn3)C(=O)N4CCN(CC4)C)C(F)(F)F

Canonical_SMILES CN1CCN(CC1)C(=O)c1ccc(nc1)c1onc(n1)c1ccc(cc1)C(F)(F)F

InChI 1/C20H18F3N5O2/c1-27-8-10-28(11-9-27)19(29)14-4-7-16(24-12-14)18-25-17(26-30-18)13-2-5-15(6-3-13)20(21,22)23/h2-7,12H,8-11H2,1H3

InChI_3D 1S/C20H18F3N5O2/c1-27-8-10-28(11-9-27)19(29)14-4-7-16(24-12-14)18-25-17(26-30-18)13-2-5-15(6-3-13)20(21,22)23/h2-7,12H,8-11H2,1H3

AuxInfo 1/0/N:19,1,2,3,4,5,6,17,18,15,16,7,8,9,10,11,12,13,14,20,28,29,30,21,22,23,25,24,26,27/E:(2,3)(5,6)(8,9)(10,11)(21,22,23)/rA:48nCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s8;s11;s9;;;s15;s16;;s10;s7d11;s12d13;d12;s14s15s16;s17s18s19;d14;s13s23;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:-4.2225,4.2137,0;-2.6385,4.9215,0;;-4.6326,5.1314,0;-3.0485,5.8392,0;-.8675,.4975,0;.8675,1.5027,0;-3.2275,4.1133,0;.8675,.4975,0;-4.0477,5.9488,0;-.8675,1.5027,0;-2.8196,3.2003,0;-1.735,2.0001,0;2.3818,-.3797,0;1.5122,-1.876,0;3.247,-1.8786,0;1.5107,-2.8811,0;3.2455,-2.8837,0;2.376,-4.3899,0;-4.4556,6.8618,0;0,2.0104,0;-1.8394,2.9946,0;-3.3203,2.3329,0;2.3803,-1.3797,0;2.3774,-3.3899,0;3.2485,.119,0;-2.6464,1.5878,0;-5.3686,6.4539,0;-3.5426,7.2698,0;-4.8636,7.7749,0;-4.5153,3.8083,0;-2.1412,4.8691,0;0,-.5,0;-5.1301,5.1815,0;-2.754,6.2432,0;-1.3001,.2469,0;1.3012,1.7514,0;1.3427,-1.4056,0;1.0196,-1.9617,0;3.7394,-1.9656,0;3.4178,-1.4086,0;1.0186,-2.7927,0;1.3372,-3.3501,0;3.4177,-3.3531,0;3.7379,-2.7966,0;1.876,-4.3892,0;2.876,-4.3906,0;2.3752,-4.8899,0;

Duplicates CHEMBL5186045_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186045_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186045_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186045_p0.sdf

Formula	C₂₀H₁₈F₃N₅O₂
MW	417.39
InChIKey	MLHDMDOLPFCFIS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	3.0808
PSA	75.36
MR	108.898
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.77964
PM7_Total_Energy_ev	-5616.00351
PM7_Electronic_Energy_ev	-39610.64436
PM7_Dipole_Debye	6.87794
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.241
PM7_LUMO_Energy_ev	-1.817
PM7_COSMO_Area_square_ang	410.59
PM7_COSMO_Volue_cubic_ang	456.76
PM7_Electron_Affinity_ev	1.817
PM7_Ionization_Energy_ev	9.241
PM7_Energy_Gap_ev	7.424
PM7_Global_Hardness_ev	3.712
PM7_Global_Softness_ev	0.26939655172413796
PM7_Chemical_Potential_ev	-5.529
PM7_Electronigativity_ev	5.529
PM7_Back_Donation_Energy_ev	-0.928
PM7_Electrophilicity_ev	4.117704876077586
OPENEYE_Name	(4-methylpiperazin-1-yl)-[6-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-pyridyl]methanone
SMILES	c1cc(ccc1c2nc(on2)c3ccc(cn3)C(=O)N4CCN(CC4)C)C(F)(F)F
Canonical_SMILES	CN1CCN(CC1)C(=O)c1ccc(nc1)c1onc(n1)c1ccc(cc1)C(F)(F)F
InChI	1/C20H18F3N5O2/c1-27-8-10-28(11-9-27)19(29)14-4-7-16(24-12-14)18-25-17(26-30-18)13-2-5-15(6-3-13)20(21,22)23/h2-7,12H,8-11H2,1H3
InChI_3D	1S/C20H18F3N5O2/c1-27-8-10-28(11-9-27)19(29)14-4-7-16(24-12-14)18-25-17(26-30-18)13-2-5-15(6-3-13)20(21,22)23/h2-7,12H,8-11H2,1H3
AuxInfo	1/0/N:19,1,2,3,4,5,6,17,18,15,16,7,8,9,10,11,12,13,14,20,28,29,30,21,22,23,25,24,26,27/E:(2,3)(5,6)(8,9)(10,11)(21,22,23)/rA:48nCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s8;s11;s9;;;s15;s16;;s10;s7d11;s12d13;d12;s14s15s16;s17s18s19;d14;s13s23;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:-4.2225,4.2137,0;-2.6385,4.9215,0;;-4.6326,5.1314,0;-3.0485,5.8392,0;-.8675,.4975,0;.8675,1.5027,0;-3.2275,4.1133,0;.8675,.4975,0;-4.0477,5.9488,0;-.8675,1.5027,0;-2.8196,3.2003,0;-1.735,2.0001,0;2.3818,-.3797,0;1.5122,-1.876,0;3.247,-1.8786,0;1.5107,-2.8811,0;3.2455,-2.8837,0;2.376,-4.3899,0;-4.4556,6.8618,0;0,2.0104,0;-1.8394,2.9946,0;-3.3203,2.3329,0;2.3803,-1.3797,0;2.3774,-3.3899,0;3.2485,.119,0;-2.6464,1.5878,0;-5.3686,6.4539,0;-3.5426,7.2698,0;-4.8636,7.7749,0;-4.5153,3.8083,0;-2.1412,4.8691,0;0,-.5,0;-5.1301,5.1815,0;-2.754,6.2432,0;-1.3001,.2469,0;1.3012,1.7514,0;1.3427,-1.4056,0;1.0196,-1.9617,0;3.7394,-1.9656,0;3.4178,-1.4086,0;1.0186,-2.7927,0;1.3372,-3.3501,0;3.4177,-3.3531,0;3.7379,-2.7966,0;1.876,-4.3892,0;2.876,-4.3906,0;2.3752,-4.8899,0;
Duplicates	CHEMBL5186045_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186045_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186045_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186045_p0.sdf