CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198458_p0 (2541383)

Formula C₂₂H₁₉F₄N₃O₄

MW 465.41

InChIKey GBHNMMILYUXCPU-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 4

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 0.78

logP 4.225

PSA 88.69

MR 112.185

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -219.0589

PM7_Total_Energy_ev -6558.3445

PM7_Electronic_Energy_ev -46804.7075

PM7_Dipole_Debye 3.90552

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.614

PM7_LUMO_Energy_ev -1.36

PM7_COSMO_Area_square_ang 454.45

PM7_COSMO_Volue_cubic_ang 500.74

PM7_Electron_Affinity_ev 1.36

PM7_Ionization_Energy_ev 9.614

PM7_Energy_Gap_ev 8.254

PM7_Global_Hardness_ev 4.127

PM7_Global_Softness_ev 0.242306760358614

PM7_Chemical_Potential_ev -5.487

PM7_Electronigativity_ev 5.487

PM7_Back_Donation_Energy_ev -1.03175

PM7_Electrophilicity_ev 3.647585291979646

OPENEYE_Name 1-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid

SMILES c1cc(ccc1c2nc(on2)c3ccc(c(c3)C(F)(F)F)OCCF)CN4CC(C4)C(=O)O

Canonical_SMILES FCCOc1ccc(cc1C(F)(F)F)c1onc(n1)c1ccc(cc1)CN1CC(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/h30H

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)

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:4,5,1,2,3,6,21,20,7,19,16,17,10,8,9,18,11,12,13,14,15,22,30,31,32,33,23,24,25,28,26,29,27/E:(1,2)(3,4)(11,12)(24,25,26)/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFFHHHHHHHHHHHHHHHHHHH/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;s28;/rC:1.5812,-.7035,0;.1763,-1.7216,0;-3.0001,.5888,0;2.171,-1.5174,0;.7662,-2.5356,0;-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;4.7574,-5.3597,0;2.7825,-5.0445,0;3.9276,-4.2147,0;3.7699,-5.2021,0;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;2.9401,-4.057,0;5.1147,-6.2937,0;-.5007,1.5426,0;5.3877,-4.5833,0;-5.1226,2.1895,0;-7.3512,.1812,0;-4.6049,3.3226,0;-2.6475,3.7334,0;-3.8316,4.5067,0;1.7844,-.2467,0;-.3211,-1.7726,0;-2.8953,.0999,0;2.6682,-1.4643,0;.5609,-2.9915,0;-4.3267,.5632,0;-2.0927,2.5733,0;2.7037,-5.5382,0;2.2888,-4.9656,0;4.0064,-3.7209,0;4.4213,-4.2935,0;3.6911,-5.6958,0;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;5.8815,-4.6621,0;

Duplicates CHEMBL5198458_p0;CHEMBL5222209_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198458_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198458_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198458_p0.sdf

Formula	C₂₂H₁₉F₄N₃O₄
MW	465.41
InChIKey	GBHNMMILYUXCPU-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	4
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	0.78
logP	4.225
PSA	88.69
MR	112.185
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-219.0589
PM7_Total_Energy_ev	-6558.3445
PM7_Electronic_Energy_ev	-46804.7075
PM7_Dipole_Debye	3.90552
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.614
PM7_LUMO_Energy_ev	-1.36
PM7_COSMO_Area_square_ang	454.45
PM7_COSMO_Volue_cubic_ang	500.74
PM7_Electron_Affinity_ev	1.36
PM7_Ionization_Energy_ev	9.614
PM7_Energy_Gap_ev	8.254
PM7_Global_Hardness_ev	4.127
PM7_Global_Softness_ev	0.242306760358614
PM7_Chemical_Potential_ev	-5.487
PM7_Electronigativity_ev	5.487
PM7_Back_Donation_Energy_ev	-1.03175
PM7_Electrophilicity_ev	3.647585291979646
OPENEYE_Name	1-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILES	c1cc(ccc1c2nc(on2)c3ccc(c(c3)C(F)(F)F)OCCF)CN4CC(C4)C(=O)O
Canonical_SMILES	FCCOc1ccc(cc1C(F)(F)F)c1onc(n1)c1ccc(cc1)CN1CC(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/h30H
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)
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:4,5,1,2,3,6,21,20,7,19,16,17,10,8,9,18,11,12,13,14,15,22,30,31,32,33,23,24,25,28,26,29,27/E:(1,2)(3,4)(11,12)(24,25,26)/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFFHHHHHHHHHHHHHHHHHHH/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;s28;/rC:1.5812,-.7035,0;.1763,-1.7216,0;-3.0001,.5888,0;2.171,-1.5174,0;.7662,-2.5356,0;-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;4.7574,-5.3597,0;2.7825,-5.0445,0;3.9276,-4.2147,0;3.7699,-5.2021,0;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;2.9401,-4.057,0;5.1147,-6.2937,0;-.5007,1.5426,0;5.3877,-4.5833,0;-5.1226,2.1895,0;-7.3512,.1812,0;-4.6049,3.3226,0;-2.6475,3.7334,0;-3.8316,4.5067,0;1.7844,-.2467,0;-.3211,-1.7726,0;-2.8953,.0999,0;2.6682,-1.4643,0;.5609,-2.9915,0;-4.3267,.5632,0;-2.0927,2.5733,0;2.7037,-5.5382,0;2.2888,-4.9656,0;4.0064,-3.7209,0;4.4213,-4.2935,0;3.6911,-5.6958,0;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;5.8815,-4.6621,0;
Duplicates	CHEMBL5198458_p0;CHEMBL5222209_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198458_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198458_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198458_p0.sdf