CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186045_p7 (2527866)

Formula C₂₀H₁₉F₃N₅O₂

MW 418.4

InChIKey MLHDMDOLPFCFIS-XPFJXIKJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 3.295

PSA 76.56

MR 109.86

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.59803

PM7_Total_Energy_ev -5622.80012

PM7_Electronic_Energy_ev -40091.66484

PM7_Dipole_Debye 40.56073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.756

PM7_LUMO_Energy_ev -4.416

PM7_COSMO_Area_square_ang 412.03

PM7_COSMO_Volue_cubic_ang 463.43

PM7_Electron_Affinity_ev 4.416

PM7_Ionization_Energy_ev 11.756

PM7_Energy_Gap_ev 7.34

PM7_Global_Hardness_ev 3.67

PM7_Global_Softness_ev 0.2724795640326976

PM7_Chemical_Potential_ev -8.086

PM7_Electronigativity_ev 8.086

PM7_Back_Donation_Energy_ev -0.9175

PM7_Electrophilicity_ev 8.90781961852861

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

SMILES c1cc(ccc1c2nc(on2)c3ccc(cn3)C(=O)N4CC[NH+](CC4)C)C(F)(F)F

Canonical_SMILES C[NH+]1CCN(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/p+1/fC20H19F3N5O2/h27H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNNNN+OOFFFHHHHHHHHHHHHHHHHHHH/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;s25;/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;3.2472,1.119,0;4.1124,-.3846,0;4.1184,1.6203,0;4.9836,.1167,0;5.5886,2.7664,0;-4.4556,6.8618,0;0,2.0104,0;-1.8394,2.9946,0;-3.3203,2.3329,0;3.2485,.119,0;4.9909,1.1216,0;2.3803,-1.3797,0;-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;2.7548,1.032,0;3.0764,1.589,0;4.4329,-.7684,0;3.7898,-.7666,0;3.7968,2.0032,0;4.4389,2.0041,0;5.4765,.2009,0;5.153,-.3537,0;5.1187,2.9372,0;6.0585,2.5956,0;5.7594,3.2363,0;5.483,1.0331,0;

Duplicates CHEMBL5186045_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186045_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186045_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186045_p7.sdf

Formula	C₂₀H₁₉F₃N₅O₂
MW	418.4
InChIKey	MLHDMDOLPFCFIS-XPFJXIKJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	3.295
PSA	76.56
MR	109.86
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.59803
PM7_Total_Energy_ev	-5622.80012
PM7_Electronic_Energy_ev	-40091.66484
PM7_Dipole_Debye	40.56073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.756
PM7_LUMO_Energy_ev	-4.416
PM7_COSMO_Area_square_ang	412.03
PM7_COSMO_Volue_cubic_ang	463.43
PM7_Electron_Affinity_ev	4.416
PM7_Ionization_Energy_ev	11.756
PM7_Energy_Gap_ev	7.34
PM7_Global_Hardness_ev	3.67
PM7_Global_Softness_ev	0.2724795640326976
PM7_Chemical_Potential_ev	-8.086
PM7_Electronigativity_ev	8.086
PM7_Back_Donation_Energy_ev	-0.9175
PM7_Electrophilicity_ev	8.90781961852861
OPENEYE_Name	(4-methylpiperazin-4-ium-1-yl)-[6-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-pyridyl]methanone
SMILES	c1cc(ccc1c2nc(on2)c3ccc(cn3)C(=O)N4CC[NH+](CC4)C)C(F)(F)F
Canonical_SMILES	C[NH+]1CCN(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/p+1/fC20H19F3N5O2/h27H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNNNN+OOFFFHHHHHHHHHHHHHHHHHHH/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;s25;/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;3.2472,1.119,0;4.1124,-.3846,0;4.1184,1.6203,0;4.9836,.1167,0;5.5886,2.7664,0;-4.4556,6.8618,0;0,2.0104,0;-1.8394,2.9946,0;-3.3203,2.3329,0;3.2485,.119,0;4.9909,1.1216,0;2.3803,-1.3797,0;-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;2.7548,1.032,0;3.0764,1.589,0;4.4329,-.7684,0;3.7898,-.7666,0;3.7968,2.0032,0;4.4389,2.0041,0;5.4765,.2009,0;5.153,-.3537,0;5.1187,2.9372,0;6.0585,2.5956,0;5.7594,3.2363,0;5.483,1.0331,0;
Duplicates	CHEMBL5186045_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186045_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186045_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186045_p7.sdf