CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193821 (2536372)

Formula C₂₁H₂₁ClF₄N₆O₅

MW 548.89

InChIKey FJYNLQXYLQBCRQ-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 60

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 3.07

logP 3.1006

PSA 133.39

MR 122.548

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -306.36942

PM7_Total_Energy_ev -7585.1149

PM7_Electronic_Energy_ev -64854.89946

PM7_Dipole_Debye 4.53934

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.301

PM7_LUMO_Energy_ev -1.453

PM7_COSMO_Area_square_ang 468.51

PM7_COSMO_Volue_cubic_ang 577.97

PM7_Electron_Affinity_ev 1.453

PM7_Ionization_Energy_ev 9.301

PM7_Energy_Gap_ev 7.848

PM7_Global_Hardness_ev 3.924

PM7_Global_Softness_ev 0.254841997961264

PM7_Chemical_Potential_ev -5.377

PM7_Electronigativity_ev 5.377

PM7_Back_Donation_Energy_ev -0.981

PM7_Electrophilicity_ev 3.6840123598369012

OPENEYE_Name ~{N}-(3-chloro-2-methoxy-5-methyl-4-pyridyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-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(c3Cl)OC)C

Canonical_SMILES COc1ncc(c(c1Cl)NC(=O)c1cc(F)c(nc1O[C@H](C(F)(F)F)C)n1nc(n(c1=O)CC)CO)C

InChI 1/C21H21ClF4N6O5/c1-5-31-13(8-33)30-32(20(31)35)16-12(23)6-11(18(29-16)37-10(3)21(24,25)26)17(34)28-15-9(2)7-27-19(36-4)14(15)22/h6-7,10,33H,5,8H2,1-4H3,(H,27,28,34)/f/h28H

InChI_3D 1S/C21H21ClF4N6O5/c1-5-31-13(8-33)30-32(20(31)35)16-12(23)6-11(18(29-16)37-10(3)21(24,25)26)17(34)28-15-9(2)7-27-19(36-4)14(15)22/h6-7,10,33H,5,8H2,1-4H3,(H,27,28,34)/t10-/m0/s1

AuxInfo 1/1/N:15,14,16,17,19,1,2,18,4,20,3,6,11,7,5,8,13,9,10,12,21,37,33,34,35,36,22,27,23,24,26,25,30,29,28,31,32/E:(24,25,26)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOFFFFClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s4;s1;d5;d6;s3;s7;;;s3;s4;;;;s11;s15;s16;s20;s2d10;s8d9;d11;s8s12s24;s11s12s19;s5s13;d12;d13;s18;s10s17;s9s20;s6;s21;s21;s21;s7;s1;s2;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s27;s30;/rC:;-3.4621,-3.0089,0;-.8675,.4975,0;-2.5923,-2.505,0;-2.5966,-1.505,0;.8675,.4975,0;-3.462,-1.0037,0;.8675,1.5027,0;-.8675,1.5027,0;-4.3318,-1.5076,0;2.826,3.2002,0;2.6485,1.5923,0;-1.7328,-.0038,0;-1.7248,-3.0025,0;5.3106,2.1101,0;-1.3886,3.3762,0;-6.0638,-1.505,0;3.2379,4.1114,0;4.3167,2.2203,0;-2.3886,3.3732,0;-3.3886,3.3703,0;-4.3362,-2.5127,0;0,2.0104,0;1.8449,2.9987,0;1.735,2.0001,0;3.3228,2.3306,0;-1.7313,-1.0038,0;2.8524,.6133,0;-2.5995,.495,0;3.6498,5.0226,0;-5.197,-1.0063,0;-2.3856,2.3732,0;1.7328,-.0038,0;-3.3856,2.3703,0;-3.3915,4.3703,0;-4.3886,3.3673,0;-3.462,-.0037,0;0,-.5,0;-3.4599,-3.5089,0;-1.9736,-3.4363,0;-1.4761,-2.5688,0;-1.2911,-3.2513,0;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;-5.8145,-1.9384,0;-6.3132,-1.0716,0;-6.4972,-1.7544,0;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;-1.298,-1.2531,0;3.3582,5.4288,0;

Duplicates CHEMBL5193821

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193821.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193821.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193821.sdf

Formula	C₂₁H₂₁ClF₄N₆O₅
MW	548.89
InChIKey	FJYNLQXYLQBCRQ-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	60
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	3.07
logP	3.1006
PSA	133.39
MR	122.548
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-306.36942
PM7_Total_Energy_ev	-7585.1149
PM7_Electronic_Energy_ev	-64854.89946
PM7_Dipole_Debye	4.53934
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.301
PM7_LUMO_Energy_ev	-1.453
PM7_COSMO_Area_square_ang	468.51
PM7_COSMO_Volue_cubic_ang	577.97
PM7_Electron_Affinity_ev	1.453
PM7_Ionization_Energy_ev	9.301
PM7_Energy_Gap_ev	7.848
PM7_Global_Hardness_ev	3.924
PM7_Global_Softness_ev	0.254841997961264
PM7_Chemical_Potential_ev	-5.377
PM7_Electronigativity_ev	5.377
PM7_Back_Donation_Energy_ev	-0.981
PM7_Electrophilicity_ev	3.6840123598369012
OPENEYE_Name	~{N}-(3-chloro-2-methoxy-5-methyl-4-pyridyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-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(c3Cl)OC)C
Canonical_SMILES	COc1ncc(c(c1Cl)NC(=O)c1cc(F)c(nc1O[C@H](C(F)(F)F)C)n1nc(n(c1=O)CC)CO)C
InChI	1/C21H21ClF4N6O5/c1-5-31-13(8-33)30-32(20(31)35)16-12(23)6-11(18(29-16)37-10(3)21(24,25)26)17(34)28-15-9(2)7-27-19(36-4)14(15)22/h6-7,10,33H,5,8H2,1-4H3,(H,27,28,34)/f/h28H
InChI_3D	1S/C21H21ClF4N6O5/c1-5-31-13(8-33)30-32(20(31)35)16-12(23)6-11(18(29-16)37-10(3)21(24,25)26)17(34)28-15-9(2)7-27-19(36-4)14(15)22/h6-7,10,33H,5,8H2,1-4H3,(H,27,28,34)/t10-/m0/s1
AuxInfo	1/1/N:15,14,16,17,19,1,2,18,4,20,3,6,11,7,5,8,13,9,10,12,21,37,33,34,35,36,22,27,23,24,26,25,30,29,28,31,32/E:(24,25,26)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOFFFFClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s4;s1;d5;d6;s3;s7;;;s3;s4;;;;s11;s15;s16;s20;s2d10;s8d9;d11;s8s12s24;s11s12s19;s5s13;d12;d13;s18;s10s17;s9s20;s6;s21;s21;s21;s7;s1;s2;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s27;s30;/rC:;-3.4621,-3.0089,0;-.8675,.4975,0;-2.5923,-2.505,0;-2.5966,-1.505,0;.8675,.4975,0;-3.462,-1.0037,0;.8675,1.5027,0;-.8675,1.5027,0;-4.3318,-1.5076,0;2.826,3.2002,0;2.6485,1.5923,0;-1.7328,-.0038,0;-1.7248,-3.0025,0;5.3106,2.1101,0;-1.3886,3.3762,0;-6.0638,-1.505,0;3.2379,4.1114,0;4.3167,2.2203,0;-2.3886,3.3732,0;-3.3886,3.3703,0;-4.3362,-2.5127,0;0,2.0104,0;1.8449,2.9987,0;1.735,2.0001,0;3.3228,2.3306,0;-1.7313,-1.0038,0;2.8524,.6133,0;-2.5995,.495,0;3.6498,5.0226,0;-5.197,-1.0063,0;-2.3856,2.3732,0;1.7328,-.0038,0;-3.3856,2.3703,0;-3.3915,4.3703,0;-4.3886,3.3673,0;-3.462,-.0037,0;0,-.5,0;-3.4599,-3.5089,0;-1.9736,-3.4363,0;-1.4761,-2.5688,0;-1.2911,-3.2513,0;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;-5.8145,-1.9384,0;-6.3132,-1.0716,0;-6.4972,-1.7544,0;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;-1.298,-1.2531,0;3.3582,5.4288,0;
Duplicates	CHEMBL5193821
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193821.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193821.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193821.sdf