CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197315_p0 (2540177)

Formula C₂₂H₂₁F₃N₄O₃

MW 446.43

InChIKey WYFVLMHLYJWYJP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 3.4695

PSA 67.79

MR 118.098

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.7424

PM7_Total_Energy_ev -6012.33027

PM7_Electronic_Energy_ev -44369.34982

PM7_Dipole_Debye 3.63877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.031

PM7_LUMO_Energy_ev -1.313

PM7_COSMO_Area_square_ang 444.93

PM7_COSMO_Volue_cubic_ang 494.71

PM7_Electron_Affinity_ev 1.313

PM7_Ionization_Energy_ev 9.031

PM7_Energy_Gap_ev 7.718

PM7_Global_Hardness_ev 3.859

PM7_Global_Softness_ev 0.2591344908007256

PM7_Chemical_Potential_ev -5.172

PM7_Electronigativity_ev 5.172

PM7_Back_Donation_Energy_ev -0.96475

PM7_Electrophilicity_ev 3.465869914485618

OPENEYE_Name 1-(4-methylpiperazin-1-yl)-2-[[6-[[5-(trifluoromethyl)-2-pyridyl]oxy]-2-quinolyl]oxy]ethanone

SMILES c1cc(nc2c1cc(cc2)Oc3ccc(cn3)C(F)(F)F)OCC(=O)N4CCN(CC4)C

Canonical_SMILES CN1CCN(CC1)C(=O)COc1ccc2c(n1)ccc(c2)Oc1ccc(cn1)C(F)(F)F

InChI 1/C22H21F3N4O3/c1-28-8-10-29(11-9-28)21(30)14-31-20-6-2-15-12-17(4-5-18(15)27-20)32-19-7-3-16(13-26-19)22(23,24)25/h2-7,12-13H,8-11,14H2,1H3

InChI_3D 1S/C22H21F3N4O3/c1-28-8-10-29(11-9-28)21(30)14-31-20-6-2-15-12-17(4-5-18(15)27-20)32-19-7-3-16(13-26-19)22(23,24)25/h2-7,12-13H,8-11,14H2,1H3

AuxInfo 1/0/N:20,1,2,4,3,5,6,18,19,16,17,7,8,21,9,10,12,11,13,14,15,22,30,31,32,23,24,26,25,27,29,28/E:(8,9)(10,11)(23,24,25)/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;d2;;;s1s7;s2d8;s3d9;s4d7;s6;s5;;;;s16;s17;;s15;s10;s8d13;s11d14;s15s16s17;s18s19s20;d15;s12s13;s14s21;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;/rC:2.6039,-.5053,0;-1.7337,-3.0026,0;.8707,1.5185,0;0,1.0089,0;3.4805,-.0073,0;-1.7351,-2.0026,0;.8707,-.4993,0;.0014,-3.0051,0;1.7371,0,0;-.8698,-3.5064,0;1.7414,1.0089,0;;-.8638,-1.5013,0;3.4848,1.0014,0;4.3641,3.4967,0;5.2354,4.9921,0;6.0948,3.4851,0;6.1085,5.49,0;6.9679,3.983,0;7.8477,5.4833,0;4.3588,2.4968,0;-.8728,-4.5064,0;.0089,-2,0;2.6125,1.5125,0;5.2328,3.9921,0;6.979,4.9879,0;3.5008,4.0014,0;-.8653,-.5013,0;4.3535,1.4968,0;.1272,-4.5093,0;-1.8728,-4.5035,0;-.8757,-5.5064,0;2.6011,-1.0053,0;-2.1671,-3.252,0;.8707,2.0185,0;-.4338,1.2576,0;3.9121,-.2597,0;-2.1681,-1.7526,0;.8712,-.9993,0;.4333,-3.257,0;4.7427,4.907,0;5.0665,5.4627,0;6.4138,3.1001,0;5.7706,3.1044,0;5.7884,5.8741,0;6.4305,5.8726,0;7.4611,4.0653,0;7.1355,3.512,0;7.6,5.9176,0;8.0954,5.049,0;8.2821,5.731,0;4.8588,2.4941,0;3.8588,2.4994,0;

Duplicates CHEMBL5197315_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197315_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197315_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197315_p0.sdf

Formula	C₂₂H₂₁F₃N₄O₃
MW	446.43
InChIKey	WYFVLMHLYJWYJP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	3.4695
PSA	67.79
MR	118.098
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.7424
PM7_Total_Energy_ev	-6012.33027
PM7_Electronic_Energy_ev	-44369.34982
PM7_Dipole_Debye	3.63877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.031
PM7_LUMO_Energy_ev	-1.313
PM7_COSMO_Area_square_ang	444.93
PM7_COSMO_Volue_cubic_ang	494.71
PM7_Electron_Affinity_ev	1.313
PM7_Ionization_Energy_ev	9.031
PM7_Energy_Gap_ev	7.718
PM7_Global_Hardness_ev	3.859
PM7_Global_Softness_ev	0.2591344908007256
PM7_Chemical_Potential_ev	-5.172
PM7_Electronigativity_ev	5.172
PM7_Back_Donation_Energy_ev	-0.96475
PM7_Electrophilicity_ev	3.465869914485618
OPENEYE_Name	1-(4-methylpiperazin-1-yl)-2-[[6-[[5-(trifluoromethyl)-2-pyridyl]oxy]-2-quinolyl]oxy]ethanone
SMILES	c1cc(nc2c1cc(cc2)Oc3ccc(cn3)C(F)(F)F)OCC(=O)N4CCN(CC4)C
Canonical_SMILES	CN1CCN(CC1)C(=O)COc1ccc2c(n1)ccc(c2)Oc1ccc(cn1)C(F)(F)F
InChI	1/C22H21F3N4O3/c1-28-8-10-29(11-9-28)21(30)14-31-20-6-2-15-12-17(4-5-18(15)27-20)32-19-7-3-16(13-26-19)22(23,24)25/h2-7,12-13H,8-11,14H2,1H3
InChI_3D	1S/C22H21F3N4O3/c1-28-8-10-29(11-9-28)21(30)14-31-20-6-2-15-12-17(4-5-18(15)27-20)32-19-7-3-16(13-26-19)22(23,24)25/h2-7,12-13H,8-11,14H2,1H3
AuxInfo	1/0/N:20,1,2,4,3,5,6,18,19,16,17,7,8,21,9,10,12,11,13,14,15,22,30,31,32,23,24,26,25,27,29,28/E:(8,9)(10,11)(23,24,25)/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;d2;;;s1s7;s2d8;s3d9;s4d7;s6;s5;;;;s16;s17;;s15;s10;s8d13;s11d14;s15s16s17;s18s19s20;d15;s12s13;s14s21;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;/rC:2.6039,-.5053,0;-1.7337,-3.0026,0;.8707,1.5185,0;0,1.0089,0;3.4805,-.0073,0;-1.7351,-2.0026,0;.8707,-.4993,0;.0014,-3.0051,0;1.7371,0,0;-.8698,-3.5064,0;1.7414,1.0089,0;;-.8638,-1.5013,0;3.4848,1.0014,0;4.3641,3.4967,0;5.2354,4.9921,0;6.0948,3.4851,0;6.1085,5.49,0;6.9679,3.983,0;7.8477,5.4833,0;4.3588,2.4968,0;-.8728,-4.5064,0;.0089,-2,0;2.6125,1.5125,0;5.2328,3.9921,0;6.979,4.9879,0;3.5008,4.0014,0;-.8653,-.5013,0;4.3535,1.4968,0;.1272,-4.5093,0;-1.8728,-4.5035,0;-.8757,-5.5064,0;2.6011,-1.0053,0;-2.1671,-3.252,0;.8707,2.0185,0;-.4338,1.2576,0;3.9121,-.2597,0;-2.1681,-1.7526,0;.8712,-.9993,0;.4333,-3.257,0;4.7427,4.907,0;5.0665,5.4627,0;6.4138,3.1001,0;5.7706,3.1044,0;5.7884,5.8741,0;6.4305,5.8726,0;7.4611,4.0653,0;7.1355,3.512,0;7.6,5.9176,0;8.0954,5.049,0;8.2821,5.731,0;4.8588,2.4941,0;3.8588,2.4994,0;
Duplicates	CHEMBL5197315_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197315_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197315_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197315_p0.sdf