CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193091 (2535554)

Formula C₁₉H₁₇ClF₄N₆O₄

MW 504.83

InChIKey UABCSGOCEKOZQA-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 53

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 2.54

logP 2.7836

PSA 124.16

MR 111.09

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -260.60462

PM7_Total_Energy_ev -6990.20827

PM7_Electronic_Energy_ev -55967.39915

PM7_Dipole_Debye 7.07411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.376

PM7_LUMO_Energy_ev -1.555

PM7_COSMO_Area_square_ang 432.31

PM7_COSMO_Volue_cubic_ang 515.62

PM7_Electron_Affinity_ev 1.555

PM7_Ionization_Energy_ev 9.376

PM7_Energy_Gap_ev 7.821

PM7_Global_Hardness_ev 3.9105

PM7_Global_Softness_ev 0.2557217747091165

PM7_Chemical_Potential_ev -5.4655

PM7_Electronigativity_ev 5.4655

PM7_Back_Donation_Energy_ev -0.977625

PM7_Electrophilicity_ev 3.8194208221455055

OPENEYE_Name ~{N}-(4-chloro-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 c1cncc(c1Cl)NC(=O)c2cc(c(nc2OC(C)C(F)(F)F)n3c(=O)n(c(n3)CO)CC)F

Canonical_SMILES OCc1nn(c(=O)n1CC)c1nc(O[C@H](C(F)(F)F)C)c(cc1F)C(=O)Nc1cnccc1Cl

InChI 1/C19H17ClF4N6O4/c1-3-29-14(8-31)28-30(18(29)33)15-12(21)6-10(17(27-15)34-9(2)19(22,23)24)16(32)26-13-7-25-5-4-11(13)20/h4-7,9,31H,3,8H2,1-2H3,(H,26,32)/f/h26H

InChI_3D 1S/C19H17ClF4N6O4/c1-3-29-14(8-31)28-30(18(29)33)15-12(21)6-10(17(27-15)34-9(2)19(22,23)24)16(32)26-13-7-25-5-4-11(13)20/h4-7,9,31H,3,8H2,1-2H3,(H,26,32)/t9-/m0/s1

AuxInfo 1/1/N:14,15,17,1,3,2,4,16,18,5,8,7,6,11,9,13,10,12,19,34,30,31,32,33,20,25,21,22,24,23,28,27,26,29/E:(22,23,24)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCNNNNNNOOOOFFFFClHHHHHHHHHHHHHHHHH/rB:;d1;;d2;s4;s2;s1d6;d7;s5;;;s5;;;s11;s14;s15;s18;s3d4;s9d10;d11;s9s12s22;s11s12s17;s6s13;d12;d13;s16;s10s18;s7;s19;s19;s19;s8;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s25;s28;/rC:-.8675,.4975,0;4.3323,.4912,0;-.8675,1.5027,0;.8675,1.5027,0;3.4648,-.0063,0;.8675,.4975,0;5.1998,-.0063,0;;5.1998,-1.0115,0;3.4648,-1.0115,0;7.1583,-2.709,0;6.9808,-1.1011,0;2.5995,.495,0;9.643,-1.6188,0;2.9438,-2.8849,0;7.5702,-3.6202,0;8.6491,-1.7291,0;1.9438,-2.882,0;.9438,-2.879,0;0,2.0104,0;4.3323,-1.5192,0;6.1772,-2.5075,0;6.0673,-1.5089,0;7.6552,-1.8394,0;1.7328,-.0038,0;7.1848,-.1221,0;2.601,1.495,0;7.9822,-4.5314,0;1.9467,-1.882,0;6.0651,.495,0;.9467,-1.879,0;.9408,-3.879,0;-.0562,-2.8761,0;0,-1,0;-1.3001,.2469,0;4.3323,.9912,0;-1.3012,1.7514,0;1.3012,1.7514,0;9.6981,-2.1158,0;9.5878,-1.1219,0;10.1399,-1.5637,0;2.9423,-3.3849,0;2.9453,-2.3849,0;3.4438,-2.8864,0;7.1146,-3.8261,0;8.0258,-3.4142,0;8.5939,-1.2322,0;8.7042,-2.2261,0;1.9423,-3.382,0;1.7321,-.5038,0;7.6906,-4.9376,0;

Duplicates CHEMBL5193091

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193091.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193091.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193091.sdf

Formula	C₁₉H₁₇ClF₄N₆O₄
MW	504.83
InChIKey	UABCSGOCEKOZQA-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	53
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	2.54
logP	2.7836
PSA	124.16
MR	111.09
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-260.60462
PM7_Total_Energy_ev	-6990.20827
PM7_Electronic_Energy_ev	-55967.39915
PM7_Dipole_Debye	7.07411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.376
PM7_LUMO_Energy_ev	-1.555
PM7_COSMO_Area_square_ang	432.31
PM7_COSMO_Volue_cubic_ang	515.62
PM7_Electron_Affinity_ev	1.555
PM7_Ionization_Energy_ev	9.376
PM7_Energy_Gap_ev	7.821
PM7_Global_Hardness_ev	3.9105
PM7_Global_Softness_ev	0.2557217747091165
PM7_Chemical_Potential_ev	-5.4655
PM7_Electronigativity_ev	5.4655
PM7_Back_Donation_Energy_ev	-0.977625
PM7_Electrophilicity_ev	3.8194208221455055
OPENEYE_Name	~{N}-(4-chloro-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	c1cncc(c1Cl)NC(=O)c2cc(c(nc2OC(C)C(F)(F)F)n3c(=O)n(c(n3)CO)CC)F
Canonical_SMILES	OCc1nn(c(=O)n1CC)c1nc(O[C@H](C(F)(F)F)C)c(cc1F)C(=O)Nc1cnccc1Cl
InChI	1/C19H17ClF4N6O4/c1-3-29-14(8-31)28-30(18(29)33)15-12(21)6-10(17(27-15)34-9(2)19(22,23)24)16(32)26-13-7-25-5-4-11(13)20/h4-7,9,31H,3,8H2,1-2H3,(H,26,32)/f/h26H
InChI_3D	1S/C19H17ClF4N6O4/c1-3-29-14(8-31)28-30(18(29)33)15-12(21)6-10(17(27-15)34-9(2)19(22,23)24)16(32)26-13-7-25-5-4-11(13)20/h4-7,9,31H,3,8H2,1-2H3,(H,26,32)/t9-/m0/s1
AuxInfo	1/1/N:14,15,17,1,3,2,4,16,18,5,8,7,6,11,9,13,10,12,19,34,30,31,32,33,20,25,21,22,24,23,28,27,26,29/E:(22,23,24)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCNNNNNNOOOOFFFFClHHHHHHHHHHHHHHHHH/rB:;d1;;d2;s4;s2;s1d6;d7;s5;;;s5;;;s11;s14;s15;s18;s3d4;s9d10;d11;s9s12s22;s11s12s17;s6s13;d12;d13;s16;s10s18;s7;s19;s19;s19;s8;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s25;s28;/rC:-.8675,.4975,0;4.3323,.4912,0;-.8675,1.5027,0;.8675,1.5027,0;3.4648,-.0063,0;.8675,.4975,0;5.1998,-.0063,0;;5.1998,-1.0115,0;3.4648,-1.0115,0;7.1583,-2.709,0;6.9808,-1.1011,0;2.5995,.495,0;9.643,-1.6188,0;2.9438,-2.8849,0;7.5702,-3.6202,0;8.6491,-1.7291,0;1.9438,-2.882,0;.9438,-2.879,0;0,2.0104,0;4.3323,-1.5192,0;6.1772,-2.5075,0;6.0673,-1.5089,0;7.6552,-1.8394,0;1.7328,-.0038,0;7.1848,-.1221,0;2.601,1.495,0;7.9822,-4.5314,0;1.9467,-1.882,0;6.0651,.495,0;.9467,-1.879,0;.9408,-3.879,0;-.0562,-2.8761,0;0,-1,0;-1.3001,.2469,0;4.3323,.9912,0;-1.3012,1.7514,0;1.3012,1.7514,0;9.6981,-2.1158,0;9.5878,-1.1219,0;10.1399,-1.5637,0;2.9423,-3.3849,0;2.9453,-2.3849,0;3.4438,-2.8864,0;7.1146,-3.8261,0;8.0258,-3.4142,0;8.5939,-1.2322,0;8.7042,-2.2261,0;1.9423,-3.382,0;1.7321,-.5038,0;7.6906,-4.9376,0;
Duplicates	CHEMBL5193091
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193091.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193091.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193091.sdf