CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186161 (2527986)

Formula C₂₂H₂₄F₄N₆O₅

MW 528.47

InChIKey TUSGWASWNBFBGW-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 11

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.75

logP 2.7556

PSA 133.39

MR 122.504

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -307.07688

PM7_Total_Energy_ev -7481.7184

PM7_Electronic_Energy_ev -64909.26103

PM7_Dipole_Debye 6.17188

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.011

PM7_LUMO_Energy_ev -1.423

PM7_COSMO_Area_square_ang 469.19

PM7_COSMO_Volue_cubic_ang 576.65

PM7_Electron_Affinity_ev 1.423

PM7_Ionization_Energy_ev 9.011

PM7_Energy_Gap_ev 7.588

PM7_Global_Hardness_ev 3.794

PM7_Global_Softness_ev 0.2635740643120717

PM7_Chemical_Potential_ev -5.217

PM7_Electronigativity_ev 5.217

PM7_Back_Donation_Energy_ev -0.9485

PM7_Electrophilicity_ev 3.5868593832366895

OPENEYE_Name 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-~{N}-(2-methoxy-3,5-dimethyl-4-pyridyl)-2-[(1~{S})-2,2,2-trifluoro-1-methyl-ethoxy]pyridine-3-carboxamide

SMILES c1c(c(nc(c1F)n2c(=O)n(c(n2)CO)CC)OC(C)C(F)(F)F)C(=O)Nc3c(cnc(c3C)OC)C

Canonical_SMILES COc1ncc(c(c1C)NC(=O)c1cc(F)c(nc1O[C@H](C(F)(F)F)C)n1nc(n(c1=O)CC)CO)C

InChI 1/C22H24F4N6O5/c1-6-31-15(9-33)30-32(21(31)35)17-14(23)7-13(20(29-17)37-12(4)22(24,25)26)18(34)28-16-10(2)8-27-19(36-5)11(16)3/h7-8,12,33H,6,9H2,1-5H3,(H,27,28,34)/f/h28H

InChI_3D 1S/C22H24F4N6O5/c1-6-31-15(9-33)30-32(21(31)35)17-14(23)7-13(20(29-17)37-12(4)22(24,25)26)18(34)28-16-10(2)8-27-19(36-5)11(16)3/h7-8,12,33H,6,9H2,1-5H3,(H,27,28,34)/t12-/m0/s1

AuxInfo 1/1/N:16,14,15,17,18,20,1,2,19,4,5,21,3,7,11,6,8,13,10,9,12,22,34,35,36,37,23,28,24,25,27,26,31,30,29,32,33/E:(24,25,26)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOFFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s4d5;s1;d7;s3;s5;;;s3;s4;s5;;;;s11;s16;s17;s21;s2d10;s8d9;d11;s8s12s25;s11s12s20;s6s13;d12;d13;s19;s10s18;s9s21;s7;s22;s22;s22;s1;s2;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s28;s31;/rC:;-5.8489,-.3848,0;-.8675,.4975,0;-4.9791,.1191,0;-4.1095,-1.3822,0;-4.1138,-.3822,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-4.9793,-1.8861,0;2.826,3.2002,0;2.6485,1.5923,0;-1.7328,-.0038,0;-4.9791,1.1191,0;-3.242,-1.8797,0;5.3106,2.1101,0;-1.3886,3.3762,0;-4.1033,-4.1323,0;3.2379,4.1114,0;4.3167,2.2203,0;-2.3886,3.3732,0;-3.3886,3.3703,0;-5.8534,-1.3899,0;0,2.0104,0;1.8449,2.9987,0;1.735,2.0001,0;3.3228,2.3306,0;-2.5995,.495,0;2.8524,.6133,0;-1.7313,-1.0038,0;3.6498,5.0226,0;-4.9716,-3.6361,0;-2.3856,2.3732,0;1.7328,-.0038,0;-3.3856,2.3703,0;-3.3915,4.3703,0;-4.3886,3.3673,0;0,-.5,0;-6.2816,-.1342,0;-5.4791,1.1191,0;-4.4791,1.1191,0;-4.9791,1.6191,0;-3.4907,-2.3135,0;-2.9933,-1.446,0;-2.8083,-2.1285,0;5.3658,2.607,0;5.2555,1.6131,0;5.8076,2.0549,0;-1.39,3.8762,0;-1.3871,2.8762,0;-.8886,3.3776,0;-3.8553,-3.6982,0;-4.3514,-4.5664,0;-3.6692,-4.3804,0;2.7823,4.3174,0;3.6935,3.9054,0;4.2616,1.7234,0;4.3719,2.7173,0;-2.39,3.8732,0;-2.6003,.995,0;3.3582,5.4288,0;

Duplicates CHEMBL5186161

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186161.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186161.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186161.sdf

Formula	C₂₂H₂₄F₄N₆O₅
MW	528.47
InChIKey	TUSGWASWNBFBGW-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	11
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.75
logP	2.7556
PSA	133.39
MR	122.504
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-307.07688
PM7_Total_Energy_ev	-7481.7184
PM7_Electronic_Energy_ev	-64909.26103
PM7_Dipole_Debye	6.17188
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.011
PM7_LUMO_Energy_ev	-1.423
PM7_COSMO_Area_square_ang	469.19
PM7_COSMO_Volue_cubic_ang	576.65
PM7_Electron_Affinity_ev	1.423
PM7_Ionization_Energy_ev	9.011
PM7_Energy_Gap_ev	7.588
PM7_Global_Hardness_ev	3.794
PM7_Global_Softness_ev	0.2635740643120717
PM7_Chemical_Potential_ev	-5.217
PM7_Electronigativity_ev	5.217
PM7_Back_Donation_Energy_ev	-0.9485
PM7_Electrophilicity_ev	3.5868593832366895
OPENEYE_Name	6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-~{N}-(2-methoxy-3,5-dimethyl-4-pyridyl)-2-[(1~{S})-2,2,2-trifluoro-1-methyl-ethoxy]pyridine-3-carboxamide
SMILES	c1c(c(nc(c1F)n2c(=O)n(c(n2)CO)CC)OC(C)C(F)(F)F)C(=O)Nc3c(cnc(c3C)OC)C
Canonical_SMILES	COc1ncc(c(c1C)NC(=O)c1cc(F)c(nc1O[C@H](C(F)(F)F)C)n1nc(n(c1=O)CC)CO)C
InChI	1/C22H24F4N6O5/c1-6-31-15(9-33)30-32(21(31)35)17-14(23)7-13(20(29-17)37-12(4)22(24,25)26)18(34)28-16-10(2)8-27-19(36-5)11(16)3/h7-8,12,33H,6,9H2,1-5H3,(H,27,28,34)/f/h28H
InChI_3D	1S/C22H24F4N6O5/c1-6-31-15(9-33)30-32(21(31)35)17-14(23)7-13(20(29-17)37-12(4)22(24,25)26)18(34)28-16-10(2)8-27-19(36-5)11(16)3/h7-8,12,33H,6,9H2,1-5H3,(H,27,28,34)/t12-/m0/s1
AuxInfo	1/1/N:16,14,15,17,18,20,1,2,19,4,5,21,3,7,11,6,8,13,10,9,12,22,34,35,36,37,23,28,24,25,27,26,31,30,29,32,33/E:(24,25,26)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOFFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s4d5;s1;d7;s3;s5;;;s3;s4;s5;;;;s11;s16;s17;s21;s2d10;s8d9;d11;s8s12s25;s11s12s20;s6s13;d12;d13;s19;s10s18;s9s21;s7;s22;s22;s22;s1;s2;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s28;s31;/rC:;-5.8489,-.3848,0;-.8675,.4975,0;-4.9791,.1191,0;-4.1095,-1.3822,0;-4.1138,-.3822,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-4.9793,-1.8861,0;2.826,3.2002,0;2.6485,1.5923,0;-1.7328,-.0038,0;-4.9791,1.1191,0;-3.242,-1.8797,0;5.3106,2.1101,0;-1.3886,3.3762,0;-4.1033,-4.1323,0;3.2379,4.1114,0;4.3167,2.2203,0;-2.3886,3.3732,0;-3.3886,3.3703,0;-5.8534,-1.3899,0;0,2.0104,0;1.8449,2.9987,0;1.735,2.0001,0;3.3228,2.3306,0;-2.5995,.495,0;2.8524,.6133,0;-1.7313,-1.0038,0;3.6498,5.0226,0;-4.9716,-3.6361,0;-2.3856,2.3732,0;1.7328,-.0038,0;-3.3856,2.3703,0;-3.3915,4.3703,0;-4.3886,3.3673,0;0,-.5,0;-6.2816,-.1342,0;-5.4791,1.1191,0;-4.4791,1.1191,0;-4.9791,1.6191,0;-3.4907,-2.3135,0;-2.9933,-1.446,0;-2.8083,-2.1285,0;5.3658,2.607,0;5.2555,1.6131,0;5.8076,2.0549,0;-1.39,3.8762,0;-1.3871,2.8762,0;-.8886,3.3776,0;-3.8553,-3.6982,0;-4.3514,-4.5664,0;-3.6692,-4.3804,0;2.7823,4.3174,0;3.6935,3.9054,0;4.2616,1.7234,0;4.3719,2.7173,0;-2.39,3.8732,0;-2.6003,.995,0;3.3582,5.4288,0;
Duplicates	CHEMBL5186161
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186161.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186161.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186161.sdf