CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198458_p7 (2541384)

Formula C₂₂H₁₉F₄N₃O₄

MW 465.41

InChIKey GBHNMMILYUXCPU-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

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 1.5

logP 4.4392

PSA 89.89

MR 113.148

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.85661

PM7_Total_Energy_ev -6556.93758

PM7_Electronic_Energy_ev -47250.39797

PM7_Dipole_Debye 17.3515

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.359

PM7_LUMO_Energy_ev -1.857

PM7_COSMO_Area_square_ang 447.07

PM7_COSMO_Volue_cubic_ang 498.73

PM7_Electron_Affinity_ev 1.857

PM7_Ionization_Energy_ev 8.359

PM7_Energy_Gap_ev 6.502

PM7_Global_Hardness_ev 3.251

PM7_Global_Softness_ev 0.30759766225776686

PM7_Chemical_Potential_ev -5.108

PM7_Electronigativity_ev 5.108

PM7_Back_Donation_Energy_ev -0.81275

PM7_Electrophilicity_ev 4.012867425407567

OPENEYE_Name 1-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-1-ium-3-carboxylate

SMILES c1cc(ccc1c2nc(on2)c3ccc(c(c3)C(F)(F)F)OCCF)C[NH+]4CC(C4)C(=O)[O-]

Canonical_SMILES FCCOc1ccc(cc1C(F)(F)F)c1onc(n1)c1ccc(cc1)C[N@@H+]1C[C@@H](C1)C(=O)O

InChI 1/C22H19F4N3O4/c23-7-8-32-18-6-5-15(9-17(18)22(24,25)26)20-27-19(28-33-20)14-3-1-13(2-4-14)10-29-11-16(12-29)21(30)31/h1-6,9,16H,7-8,10-12H2,(H,30,31)/f/h29H

InChI_3D 1S/C22H19F4N3O4/c23-7-8-32-18-6-5-15(9-17(18)22(24,25)26)20-27-19(28-33-20)14-3-1-13(2-4-14)10-29-11-16(12-29)21(30)31/h1-6,9,16H,7-8,10-12H2,(H,30,31)/p+1

AuxInfo 1/1/N:4,5,1,2,3,6,21,20,7,19,16,17,10,8,9,18,11,12,13,14,15,22,30,31,32,33,23,24,25,26,28,29,27/E:(1,2)(3,4)(11,12)(24,25,26)(30,31)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNN+OOO-OFFFFHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s7;s6d11;s8;s9;;;;s15s16s17;s10;;s20;s11;s13d14;d13;s16s17s19;d15;s14s24;s15;s12s20;s21;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;s25;/rC:.1763,-1.7216,0;1.5812,-.7035,0;-3.0001,.5888,0;.7662,-2.5356,0;2.171,-1.5174,0;-3.9563,.899,0;-2.4647,2.2391,0;.5868,-.8097,0;-2.2592,1.2604,0;1.7665,-2.4376,0;-3.4208,2.5493,0;-4.1714,1.8809,0;;-1.308,.9518,0;5.3635,-5.697,0;4.1899,-4.0776,0;3.967,-5.474,0;4.7767,-4.8872,0;2.3533,-3.2473,0;-5.8655,1.5201,0;-6.6084,.8506,0;-3.6262,3.528,0;-1.0015,0,0;.3118,.9518,0;3.3803,-4.6643,0;6.3581,-5.5936,0;-.5007,1.5426,0;4.9556,-6.61,0;-5.1226,2.1895,0;-7.3512,.1812,0;-4.6049,3.3226,0;-2.6475,3.7334,0;-3.8316,4.5067,0;-.3211,-1.7726,0;1.7844,-.2467,0;-2.8953,.0999,0;.5609,-2.9915,0;2.6682,-1.4643,0;-4.3267,.5632,0;-2.0927,2.5733,0;4.5948,-3.7842,0;3.8965,-3.6727,0;3.5621,-5.7674,0;4.2604,-5.8789,0;5.1815,-4.5938,0;2.7582,-2.9539,0;1.9485,-3.5407,0;-6.2002,1.8915,0;-5.5308,1.1486,0;-6.2736,.4792,0;-6.9431,1.2221,0;2.9754,-4.9577,0;

Duplicates CHEMBL5198458_p7;CHEMBL5222209_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198458_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198458_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198458_p7.sdf

Formula	C₂₂H₁₉F₄N₃O₄
MW	465.41
InChIKey	GBHNMMILYUXCPU-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
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	1.5
logP	4.4392
PSA	89.89
MR	113.148
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.85661
PM7_Total_Energy_ev	-6556.93758
PM7_Electronic_Energy_ev	-47250.39797
PM7_Dipole_Debye	17.3515
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.359
PM7_LUMO_Energy_ev	-1.857
PM7_COSMO_Area_square_ang	447.07
PM7_COSMO_Volue_cubic_ang	498.73
PM7_Electron_Affinity_ev	1.857
PM7_Ionization_Energy_ev	8.359
PM7_Energy_Gap_ev	6.502
PM7_Global_Hardness_ev	3.251
PM7_Global_Softness_ev	0.30759766225776686
PM7_Chemical_Potential_ev	-5.108
PM7_Electronigativity_ev	5.108
PM7_Back_Donation_Energy_ev	-0.81275
PM7_Electrophilicity_ev	4.012867425407567
OPENEYE_Name	1-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-1-ium-3-carboxylate
SMILES	c1cc(ccc1c2nc(on2)c3ccc(c(c3)C(F)(F)F)OCCF)C[NH+]4CC(C4)C(=O)[O-]
Canonical_SMILES	FCCOc1ccc(cc1C(F)(F)F)c1onc(n1)c1ccc(cc1)C[N@@H+]1C[C@@H](C1)C(=O)O
InChI	1/C22H19F4N3O4/c23-7-8-32-18-6-5-15(9-17(18)22(24,25)26)20-27-19(28-33-20)14-3-1-13(2-4-14)10-29-11-16(12-29)21(30)31/h1-6,9,16H,7-8,10-12H2,(H,30,31)/f/h29H
InChI_3D	1S/C22H19F4N3O4/c23-7-8-32-18-6-5-15(9-17(18)22(24,25)26)20-27-19(28-33-20)14-3-1-13(2-4-14)10-29-11-16(12-29)21(30)31/h1-6,9,16H,7-8,10-12H2,(H,30,31)/p+1
AuxInfo	1/1/N:4,5,1,2,3,6,21,20,7,19,16,17,10,8,9,18,11,12,13,14,15,22,30,31,32,33,23,24,25,26,28,29,27/E:(1,2)(3,4)(11,12)(24,25,26)(30,31)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNN+OOO-OFFFFHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s7;s6d11;s8;s9;;;;s15s16s17;s10;;s20;s11;s13d14;d13;s16s17s19;d15;s14s24;s15;s12s20;s21;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;s25;/rC:.1763,-1.7216,0;1.5812,-.7035,0;-3.0001,.5888,0;.7662,-2.5356,0;2.171,-1.5174,0;-3.9563,.899,0;-2.4647,2.2391,0;.5868,-.8097,0;-2.2592,1.2604,0;1.7665,-2.4376,0;-3.4208,2.5493,0;-4.1714,1.8809,0;;-1.308,.9518,0;5.3635,-5.697,0;4.1899,-4.0776,0;3.967,-5.474,0;4.7767,-4.8872,0;2.3533,-3.2473,0;-5.8655,1.5201,0;-6.6084,.8506,0;-3.6262,3.528,0;-1.0015,0,0;.3118,.9518,0;3.3803,-4.6643,0;6.3581,-5.5936,0;-.5007,1.5426,0;4.9556,-6.61,0;-5.1226,2.1895,0;-7.3512,.1812,0;-4.6049,3.3226,0;-2.6475,3.7334,0;-3.8316,4.5067,0;-.3211,-1.7726,0;1.7844,-.2467,0;-2.8953,.0999,0;.5609,-2.9915,0;2.6682,-1.4643,0;-4.3267,.5632,0;-2.0927,2.5733,0;4.5948,-3.7842,0;3.8965,-3.6727,0;3.5621,-5.7674,0;4.2604,-5.8789,0;5.1815,-4.5938,0;2.7582,-2.9539,0;1.9485,-3.5407,0;-6.2002,1.8915,0;-5.5308,1.1486,0;-6.2736,.4792,0;-6.9431,1.2221,0;2.9754,-4.9577,0;
Duplicates	CHEMBL5198458_p7;CHEMBL5222209_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198458_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198458_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198458_p7.sdf