CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193591 (2536100)

Formula C₂₀H₁₉ClF₄N₆O₄

MW 518.86

InChIKey XEDJGCIOZDHXOR-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.22

logP 3.092

PSA 124.16

MR 116.056

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -263.73283

PM7_Total_Energy_ev -7140.04808

PM7_Electronic_Energy_ev -58924.52356

PM7_Dipole_Debye 8.55952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.169

PM7_LUMO_Energy_ev -1.497

PM7_COSMO_Area_square_ang 445.6

PM7_COSMO_Volue_cubic_ang 537.05

PM7_Electron_Affinity_ev 1.497

PM7_Ionization_Energy_ev 9.169

PM7_Energy_Gap_ev 7.672

PM7_Global_Hardness_ev 3.836

PM7_Global_Softness_ev 0.26068821689259647

PM7_Chemical_Potential_ev -5.333

PM7_Electronigativity_ev 5.333

PM7_Back_Donation_Energy_ev -0.959

PM7_Electrophilicity_ev 3.7071023201251303

OPENEYE_Name ~{N}-(2-chloro-4-methyl-3-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 c1cnc(c(c1C)NC(=O)c2cc(c(nc2OC(C)C(F)(F)F)n3c(=O)n(c(n3)CO)CC)F)Cl

Canonical_SMILES OCc1nn(c(=O)n1CC)c1nc(O[C@H](C(F)(F)F)C)c(cc1F)C(=O)Nc1c(C)ccnc1Cl

InChI 1/C20H19ClF4N6O4/c1-4-30-13(8-32)29-31(19(30)34)16-12(22)7-11(18(28-16)35-10(3)20(23,24)25)17(33)27-14-9(2)5-6-26-15(14)21/h5-7,10,32H,4,8H2,1-3H3,(H,27,33)/f/h27H

InChI_3D 1S/C20H19ClF4N6O4/c1-4-30-13(8-32)29-31(19(30)34)16-12(22)7-11(18(28-16)35-10(3)20(23,24)25)17(33)27-14-9(2)5-6-26-15(14)21/h5-7,10,32H,4,8H2,1-3H3,(H,27,33)/t10-/m0/s1

AuxInfo 1/1/N:15,14,16,18,1,3,2,17,5,19,4,7,11,6,10,8,13,9,12,20,35,31,32,33,34,21,26,22,23,25,24,29,28,27,30/E:(23,24,25)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOFFFFClHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;d5;s2;d7;s4;s6;;;s4;s5;;;s11;s15;s16;s19;s3d10;s8d9;d11;s8s12s23;s11s12s18;s6s13;d12;d13;s17;s9s19;s7;s20;s20;s20;s10;s1;s2;s3;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s26;s29;/rC:-.8675,.4975,0;3.4648,-1.0063,0;-.8675,1.5027,0;3.4648,-.0063,0;;.8675,.4975,0;4.328,-1.5113,0;5.2,-1.0113,0;4.3368,.4938,0;.8675,1.5027,0;7.6468,-1.8657,0;6.1637,-2.5116,0;2.5995,.495,0;0,-1,0;7.9372,-4.5634,0;5.7028,1.8778,0;8.6422,-1.7697,0;7.5384,-3.6464,0;5.2027,2.7438,0;4.7027,3.6098,0;0,2.0104,0;5.2088,-.0062,0;6.9839,-1.1149,0;6.0631,-1.5163,0;7.1397,-2.7293,0;1.7328,-.0038,0;5.4159,-3.1756,0;2.601,1.495,0;9.6376,-1.6737,0;4.3367,2.2438,0;4.3236,-2.5113,0;3.8367,3.1098,0;5.5687,4.1099,0;4.2027,4.4758,0;1.735,2.0001,0;-1.3001,.2469,0;3.0311,-1.255,0;-1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;8.3957,-4.364,0;7.4787,-4.7628,0;8.1366,-5.0219,0;6.1358,2.1279,0;5.2698,1.6278,0;5.9528,1.4448,0;8.5942,-1.272,0;8.6902,-2.2674,0;7.0799,-3.8457,0;7.997,-3.447,0;5.6357,2.9939,0;1.7321,-.5038,0;9.8448,-1.2187,0;

Duplicates CHEMBL5193591

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193591.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193591.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193591.sdf

Formula	C₂₀H₁₉ClF₄N₆O₄
MW	518.86
InChIKey	XEDJGCIOZDHXOR-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.22
logP	3.092
PSA	124.16
MR	116.056
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-263.73283
PM7_Total_Energy_ev	-7140.04808
PM7_Electronic_Energy_ev	-58924.52356
PM7_Dipole_Debye	8.55952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.169
PM7_LUMO_Energy_ev	-1.497
PM7_COSMO_Area_square_ang	445.6
PM7_COSMO_Volue_cubic_ang	537.05
PM7_Electron_Affinity_ev	1.497
PM7_Ionization_Energy_ev	9.169
PM7_Energy_Gap_ev	7.672
PM7_Global_Hardness_ev	3.836
PM7_Global_Softness_ev	0.26068821689259647
PM7_Chemical_Potential_ev	-5.333
PM7_Electronigativity_ev	5.333
PM7_Back_Donation_Energy_ev	-0.959
PM7_Electrophilicity_ev	3.7071023201251303
OPENEYE_Name	~{N}-(2-chloro-4-methyl-3-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	c1cnc(c(c1C)NC(=O)c2cc(c(nc2OC(C)C(F)(F)F)n3c(=O)n(c(n3)CO)CC)F)Cl
Canonical_SMILES	OCc1nn(c(=O)n1CC)c1nc(O[C@H](C(F)(F)F)C)c(cc1F)C(=O)Nc1c(C)ccnc1Cl
InChI	1/C20H19ClF4N6O4/c1-4-30-13(8-32)29-31(19(30)34)16-12(22)7-11(18(28-16)35-10(3)20(23,24)25)17(33)27-14-9(2)5-6-26-15(14)21/h5-7,10,32H,4,8H2,1-3H3,(H,27,33)/f/h27H
InChI_3D	1S/C20H19ClF4N6O4/c1-4-30-13(8-32)29-31(19(30)34)16-12(22)7-11(18(28-16)35-10(3)20(23,24)25)17(33)27-14-9(2)5-6-26-15(14)21/h5-7,10,32H,4,8H2,1-3H3,(H,27,33)/t10-/m0/s1
AuxInfo	1/1/N:15,14,16,18,1,3,2,17,5,19,4,7,11,6,10,8,13,9,12,20,35,31,32,33,34,21,26,22,23,25,24,29,28,27,30/E:(23,24,25)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOFFFFClHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;d5;s2;d7;s4;s6;;;s4;s5;;;s11;s15;s16;s19;s3d10;s8d9;d11;s8s12s23;s11s12s18;s6s13;d12;d13;s17;s9s19;s7;s20;s20;s20;s10;s1;s2;s3;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s26;s29;/rC:-.8675,.4975,0;3.4648,-1.0063,0;-.8675,1.5027,0;3.4648,-.0063,0;;.8675,.4975,0;4.328,-1.5113,0;5.2,-1.0113,0;4.3368,.4938,0;.8675,1.5027,0;7.6468,-1.8657,0;6.1637,-2.5116,0;2.5995,.495,0;0,-1,0;7.9372,-4.5634,0;5.7028,1.8778,0;8.6422,-1.7697,0;7.5384,-3.6464,0;5.2027,2.7438,0;4.7027,3.6098,0;0,2.0104,0;5.2088,-.0062,0;6.9839,-1.1149,0;6.0631,-1.5163,0;7.1397,-2.7293,0;1.7328,-.0038,0;5.4159,-3.1756,0;2.601,1.495,0;9.6376,-1.6737,0;4.3367,2.2438,0;4.3236,-2.5113,0;3.8367,3.1098,0;5.5687,4.1099,0;4.2027,4.4758,0;1.735,2.0001,0;-1.3001,.2469,0;3.0311,-1.255,0;-1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;8.3957,-4.364,0;7.4787,-4.7628,0;8.1366,-5.0219,0;6.1358,2.1279,0;5.2698,1.6278,0;5.9528,1.4448,0;8.5942,-1.272,0;8.6902,-2.2674,0;7.0799,-3.8457,0;7.997,-3.447,0;5.6357,2.9939,0;1.7321,-.5038,0;9.8448,-1.2187,0;
Duplicates	CHEMBL5193591
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193591.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193591.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193591.sdf