CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197315_p7 (2540178)

Formula C₂₂H₂₂F₃N₄O₃

MW 447.44

InChIKey WYFVLMHLYJWYJP-VTWULLSPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 3.6837

PSA 68.99

MR 119.061

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.52651

PM7_Total_Energy_ev -6019.26532

PM7_Electronic_Energy_ev -44945.25162

PM7_Dipole_Debye 36.1603

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.954

PM7_LUMO_Energy_ev -4.29

PM7_COSMO_Area_square_ang 447

PM7_COSMO_Volue_cubic_ang 502.14

PM7_Electron_Affinity_ev 4.29

PM7_Ionization_Energy_ev 10.954

PM7_Energy_Gap_ev 6.664

PM7_Global_Hardness_ev 3.332

PM7_Global_Softness_ev 0.30012004801920766

PM7_Chemical_Potential_ev -7.622

PM7_Electronigativity_ev 7.622

PM7_Back_Donation_Energy_ev -0.833

PM7_Electrophilicity_ev 8.71771968787515

OPENEYE_Name 1-(4-methylpiperazin-4-ium-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)N4CC[NH+](CC4)C

Canonical_SMILES C[NH+]1CCN(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/p+1/fC22H22F3N4O3/h28H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOFFFHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;6.0802,.4876,0;6.9514,1.9829,0;7.8108,.4759,0;7.8245,2.4808,0;8.6839,.9738,0;9.2992,3.6211,0;5.2168,.9922,0;-.8728,-4.5064,0;.0089,-2,0;2.6125,1.5125,0;6.9489,.9829,0;8.6951,1.9787,0;6.0748,-.5124,0;-.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;6.4587,1.8978,0;6.7825,2.4535,0;8.1298,.0909,0;7.4867,.0952,0;7.5044,2.8649,0;8.1465,2.8634,0;9.1771,1.0561,0;8.8515,.5028,0;8.8299,3.7937,0;9.7685,3.4485,0;9.4718,4.0904,0;5.4691,1.4238,0;4.9645,.5605,0;9.1868,1.8883,0;

Duplicates CHEMBL5197315_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197315_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197315_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197315_p7.sdf

Formula	C₂₂H₂₂F₃N₄O₃
MW	447.44
InChIKey	WYFVLMHLYJWYJP-VTWULLSPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	3.6837
PSA	68.99
MR	119.061
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.52651
PM7_Total_Energy_ev	-6019.26532
PM7_Electronic_Energy_ev	-44945.25162
PM7_Dipole_Debye	36.1603
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.954
PM7_LUMO_Energy_ev	-4.29
PM7_COSMO_Area_square_ang	447
PM7_COSMO_Volue_cubic_ang	502.14
PM7_Electron_Affinity_ev	4.29
PM7_Ionization_Energy_ev	10.954
PM7_Energy_Gap_ev	6.664
PM7_Global_Hardness_ev	3.332
PM7_Global_Softness_ev	0.30012004801920766
PM7_Chemical_Potential_ev	-7.622
PM7_Electronigativity_ev	7.622
PM7_Back_Donation_Energy_ev	-0.833
PM7_Electrophilicity_ev	8.71771968787515
OPENEYE_Name	1-(4-methylpiperazin-4-ium-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)N4CC[NH+](CC4)C
Canonical_SMILES	C[NH+]1CCN(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/p+1/fC22H22F3N4O3/h28H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOFFFHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;6.0802,.4876,0;6.9514,1.9829,0;7.8108,.4759,0;7.8245,2.4808,0;8.6839,.9738,0;9.2992,3.6211,0;5.2168,.9922,0;-.8728,-4.5064,0;.0089,-2,0;2.6125,1.5125,0;6.9489,.9829,0;8.6951,1.9787,0;6.0748,-.5124,0;-.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;6.4587,1.8978,0;6.7825,2.4535,0;8.1298,.0909,0;7.4867,.0952,0;7.5044,2.8649,0;8.1465,2.8634,0;9.1771,1.0561,0;8.8515,.5028,0;8.8299,3.7937,0;9.7685,3.4485,0;9.4718,4.0904,0;5.4691,1.4238,0;4.9645,.5605,0;9.1868,1.8883,0;
Duplicates	CHEMBL5197315_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197315_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197315_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197315_p7.sdf