CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198169 (2541083)

Formula C₂₀H₁₈F₃N₅O₄

MW 449.39

InChIKey YDSJWQSBIVXVOO-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP 2.9934

PSA 119.24

MR 103.329

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.59605

PM7_Total_Energy_ev -6206.26174

PM7_Electronic_Energy_ev -44890.21313

PM7_Dipole_Debye 6.19199

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.746

PM7_LUMO_Energy_ev -1.762

PM7_COSMO_Area_square_ang 441.97

PM7_COSMO_Volue_cubic_ang 498.55

PM7_Electron_Affinity_ev 1.762

PM7_Ionization_Energy_ev 9.746

PM7_Energy_Gap_ev 7.984

PM7_Global_Hardness_ev 3.992

PM7_Global_Softness_ev 0.250501002004008

PM7_Chemical_Potential_ev -5.754

PM7_Electronigativity_ev 5.754

PM7_Back_Donation_Energy_ev -0.998

PM7_Electrophilicity_ev 4.146858216432865

OPENEYE_Name ~{N}-[(1~{R})-2-(benzylamino)-1-(methoxymethyl)-2-oxo-ethyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxamide

SMILES c1ccc(cc1)CNC(=O)C(COC)NC(=O)c2ccc(nc2)c3nc(on3)C(F)(F)F

Canonical_SMILES COC[C@H](C(=O)NCc1ccccc1)NC(=O)c1ccc(nc1)c1noc(n1)C(F)(F)F

InChI 1/C20H18F3N5O4/c1-31-11-15(18(30)25-9-12-5-3-2-4-6-12)26-17(29)13-7-8-14(24-10-13)16-27-19(32-28-16)20(21,22)23/h2-8,10,15H,9,11H2,1H3,(H,25,30)(H,26,29)/f/h25-26H

InChI_3D 1S/C20H18F3N5O4/c1-31-11-15(18(30)25-9-12-5-3-2-4-6-12)26-17(29)13-7-8-14(24-10-13)16-27-19(32-28-16)20(21,22)23/h2-8,10,15H,9,11H2,1H3,(H,25,30)(H,26,29)/t15-/m1/s1

AuxInfo 1/1/N:16,1,2,3,5,6,4,7,17,8,18,10,9,11,19,12,14,15,13,20,30,31,32,21,25,24,22,23,26,27,29,28/E:(3,4)(5,6)(21,22,23)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFFHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s7;s11;;s9;;;s10;;s15s18;s13;s8d11;s12d13;d12;s14s19;s15s17;d14;d15;s13s23;s16s18;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s18;s18;s19;s24;s25;/rC:6.9763,4.3278,0;5.9763,4.3321,0;7.4776,3.4625,0;;5.4725,3.4623,0;6.9738,2.5927,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;5.9686,2.5882,0;-.8675,1.5027,0;-1.735,2.0001,0;-3.3184,2.3311,0;1.7328,-.0038,0;3.9661,.859,0;1.9611,-2.6022,0;5.4674,1.7229,0;2.9636,-.8716,0;3.4648,-.0063,0;-4.3125,2.222,0;0,2.0104,0;-2.6482,1.589,0;-1.8414,2.996,0;2.5995,.495,0;4.9661,.8576,0;1.7313,-1.0038,0;3.4674,1.7258,0;-2.8248,3.2012,0;2.4623,-1.7369,0;-4.2034,1.228,0;-4.4215,3.216,0;-5.3065,2.1129,0;7.227,4.7604,0;5.7276,4.7659,0;7.9776,3.4625,0;0,-.5,0;4.9725,3.4645,0;7.2244,2.16,0;-1.3001,.2469,0;1.3012,1.7514,0;2.3937,-2.8528,0;1.5284,-2.3515,0;1.7105,-3.0348,0;5.0347,1.9735,0;5.9,1.4723,0;2.5309,-.6209,0;3.3962,-1.1222,0;3.8975,-.2569,0;2.6003,.995,0;5.2155,.4242,0;

Duplicates CHEMBL5198169

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198169.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198169.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198169.sdf

Formula	C₂₀H₁₈F₃N₅O₄
MW	449.39
InChIKey	YDSJWQSBIVXVOO-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	2.9934
PSA	119.24
MR	103.329
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.59605
PM7_Total_Energy_ev	-6206.26174
PM7_Electronic_Energy_ev	-44890.21313
PM7_Dipole_Debye	6.19199
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.746
PM7_LUMO_Energy_ev	-1.762
PM7_COSMO_Area_square_ang	441.97
PM7_COSMO_Volue_cubic_ang	498.55
PM7_Electron_Affinity_ev	1.762
PM7_Ionization_Energy_ev	9.746
PM7_Energy_Gap_ev	7.984
PM7_Global_Hardness_ev	3.992
PM7_Global_Softness_ev	0.250501002004008
PM7_Chemical_Potential_ev	-5.754
PM7_Electronigativity_ev	5.754
PM7_Back_Donation_Energy_ev	-0.998
PM7_Electrophilicity_ev	4.146858216432865
OPENEYE_Name	~{N}-[(1~{R})-2-(benzylamino)-1-(methoxymethyl)-2-oxo-ethyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxamide
SMILES	c1ccc(cc1)CNC(=O)C(COC)NC(=O)c2ccc(nc2)c3nc(on3)C(F)(F)F
Canonical_SMILES	COC[C@H](C(=O)NCc1ccccc1)NC(=O)c1ccc(nc1)c1noc(n1)C(F)(F)F
InChI	1/C20H18F3N5O4/c1-31-11-15(18(30)25-9-12-5-3-2-4-6-12)26-17(29)13-7-8-14(24-10-13)16-27-19(32-28-16)20(21,22)23/h2-8,10,15H,9,11H2,1H3,(H,25,30)(H,26,29)/f/h25-26H
InChI_3D	1S/C20H18F3N5O4/c1-31-11-15(18(30)25-9-12-5-3-2-4-6-12)26-17(29)13-7-8-14(24-10-13)16-27-19(32-28-16)20(21,22)23/h2-8,10,15H,9,11H2,1H3,(H,25,30)(H,26,29)/t15-/m1/s1
AuxInfo	1/1/N:16,1,2,3,5,6,4,7,17,8,18,10,9,11,19,12,14,15,13,20,30,31,32,21,25,24,22,23,26,27,29,28/E:(3,4)(5,6)(21,22,23)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFFHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s7;s11;;s9;;;s10;;s15s18;s13;s8d11;s12d13;d12;s14s19;s15s17;d14;d15;s13s23;s16s18;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s18;s18;s19;s24;s25;/rC:6.9763,4.3278,0;5.9763,4.3321,0;7.4776,3.4625,0;;5.4725,3.4623,0;6.9738,2.5927,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;5.9686,2.5882,0;-.8675,1.5027,0;-1.735,2.0001,0;-3.3184,2.3311,0;1.7328,-.0038,0;3.9661,.859,0;1.9611,-2.6022,0;5.4674,1.7229,0;2.9636,-.8716,0;3.4648,-.0063,0;-4.3125,2.222,0;0,2.0104,0;-2.6482,1.589,0;-1.8414,2.996,0;2.5995,.495,0;4.9661,.8576,0;1.7313,-1.0038,0;3.4674,1.7258,0;-2.8248,3.2012,0;2.4623,-1.7369,0;-4.2034,1.228,0;-4.4215,3.216,0;-5.3065,2.1129,0;7.227,4.7604,0;5.7276,4.7659,0;7.9776,3.4625,0;0,-.5,0;4.9725,3.4645,0;7.2244,2.16,0;-1.3001,.2469,0;1.3012,1.7514,0;2.3937,-2.8528,0;1.5284,-2.3515,0;1.7105,-3.0348,0;5.0347,1.9735,0;5.9,1.4723,0;2.5309,-.6209,0;3.3962,-1.1222,0;3.8975,-.2569,0;2.6003,.995,0;5.2155,.4242,0;
Duplicates	CHEMBL5198169
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198169.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198169.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198169.sdf