CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197809 (2540706)

Formula C₁₉H₁₇ClF₄N₆O₄

MW 504.83

InChIKey XXVVPWFXDUAXBN-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 2.92

logP 2.7836

PSA 124.16

MR 111.09

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -260.07976

PM7_Total_Energy_ev -6990.18316

PM7_Electronic_Energy_ev -55966.70248

PM7_Dipole_Debye 7.22917

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.313

PM7_LUMO_Energy_ev -1.554

PM7_COSMO_Area_square_ang 433.06

PM7_COSMO_Volue_cubic_ang 516.1

PM7_Electron_Affinity_ev 1.554

PM7_Ionization_Energy_ev 9.313

PM7_Energy_Gap_ev 7.759

PM7_Global_Hardness_ev 3.8795

PM7_Global_Softness_ev 0.2577651759247326

PM7_Chemical_Potential_ev -5.4335

PM7_Electronigativity_ev 5.4335

PM7_Back_Donation_Energy_ev -0.969875

PM7_Electrophilicity_ev 3.804990623791726

OPENEYE_Name ~{N}-(2-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 c1cc(c(nc1)Cl)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)Nc1cccnc1Cl

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

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

AuxInfo 1/1/N:14,15,17,1,2,4,3,16,18,5,7,6,11,10,8,13,9,12,19,34,30,31,32,33,20,25,21,22,24,23,28,27,26,29/E:(22,23,24)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCNNNNNNOOOOFFFFClHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;d7;s5;d6;;;s5;;;s11;s14;s15;s18;d4s10;s8d9;d11;s8s12s22;s11s12s17;s6s13;d12;d13;s16;s9s18;s7;s19;s19;s19;s10;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s25;s28;/rC:-.8675,.4975,0;;2.5966,-2.505,0;-.8675,1.5027,0;2.5966,-1.505,0;.8675,.4975,0;3.4598,-3.0101,0;4.3318,-2.51,0;3.4686,-1.0049,0;.8675,1.5027,0;6.2752,-4.2247,0;6.1119,-2.6153,0;1.7313,-1.0038,0;8.7694,-3.1565,0;4.8346,.3791,0;6.6791,-5.1395,0;7.7745,-3.258,0;4.3345,1.2451,0;3.8345,2.1111,0;0,2.0104,0;4.3406,-1.5049,0;5.2959,-4.0146,0;5.1949,-3.0151,0;6.7797,-3.3595,0;1.7328,-.0038,0;6.3244,-1.6381,0;.8646,-1.5025,0;7.083,-6.0543,0;3.4685,.7451,0;3.4554,-4.0101,0;2.9685,1.6111,0;4.7005,2.6111,0;3.3345,2.9771,0;1.735,2.0001,0;-1.3001,.2469,0;0,-.5,0;2.1629,-2.7538,0;-1.3012,1.7514,0;8.8201,-3.6539,0;8.7186,-2.659,0;9.2668,-3.1057,0;5.2676,.6291,0;4.4016,.1291,0;5.0846,-.0539,0;6.2217,-5.3414,0;7.1365,-4.9375,0;7.7238,-2.7606,0;7.8253,-3.7554,0;4.7675,1.4951,0;2.1662,.2456,0;6.7878,-6.4579,0;

Duplicates CHEMBL5197809

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197809.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197809.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197809.sdf

Formula	C₁₉H₁₇ClF₄N₆O₄
MW	504.83
InChIKey	XXVVPWFXDUAXBN-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	2.92
logP	2.7836
PSA	124.16
MR	111.09
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-260.07976
PM7_Total_Energy_ev	-6990.18316
PM7_Electronic_Energy_ev	-55966.70248
PM7_Dipole_Debye	7.22917
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.313
PM7_LUMO_Energy_ev	-1.554
PM7_COSMO_Area_square_ang	433.06
PM7_COSMO_Volue_cubic_ang	516.1
PM7_Electron_Affinity_ev	1.554
PM7_Ionization_Energy_ev	9.313
PM7_Energy_Gap_ev	7.759
PM7_Global_Hardness_ev	3.8795
PM7_Global_Softness_ev	0.2577651759247326
PM7_Chemical_Potential_ev	-5.4335
PM7_Electronigativity_ev	5.4335
PM7_Back_Donation_Energy_ev	-0.969875
PM7_Electrophilicity_ev	3.804990623791726
OPENEYE_Name	~{N}-(2-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	c1cc(c(nc1)Cl)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)Nc1cccnc1Cl
InChI	1/C19H17ClF4N6O4/c1-3-29-13(8-31)28-30(18(29)33)15-11(21)7-10(17(27-15)34-9(2)19(22,23)24)16(32)26-12-5-4-6-25-14(12)20/h4-7,9,31H,3,8H2,1-2H3,(H,26,32)/f/h26H
InChI_3D	1S/C19H17ClF4N6O4/c1-3-29-13(8-31)28-30(18(29)33)15-11(21)7-10(17(27-15)34-9(2)19(22,23)24)16(32)26-12-5-4-6-25-14(12)20/h4-7,9,31H,3,8H2,1-2H3,(H,26,32)/t9-/m0/s1
AuxInfo	1/1/N:14,15,17,1,2,4,3,16,18,5,7,6,11,10,8,13,9,12,19,34,30,31,32,33,20,25,21,22,24,23,28,27,26,29/E:(22,23,24)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCNNNNNNOOOOFFFFClHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;d7;s5;d6;;;s5;;;s11;s14;s15;s18;d4s10;s8d9;d11;s8s12s22;s11s12s17;s6s13;d12;d13;s16;s9s18;s7;s19;s19;s19;s10;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s25;s28;/rC:-.8675,.4975,0;;2.5966,-2.505,0;-.8675,1.5027,0;2.5966,-1.505,0;.8675,.4975,0;3.4598,-3.0101,0;4.3318,-2.51,0;3.4686,-1.0049,0;.8675,1.5027,0;6.2752,-4.2247,0;6.1119,-2.6153,0;1.7313,-1.0038,0;8.7694,-3.1565,0;4.8346,.3791,0;6.6791,-5.1395,0;7.7745,-3.258,0;4.3345,1.2451,0;3.8345,2.1111,0;0,2.0104,0;4.3406,-1.5049,0;5.2959,-4.0146,0;5.1949,-3.0151,0;6.7797,-3.3595,0;1.7328,-.0038,0;6.3244,-1.6381,0;.8646,-1.5025,0;7.083,-6.0543,0;3.4685,.7451,0;3.4554,-4.0101,0;2.9685,1.6111,0;4.7005,2.6111,0;3.3345,2.9771,0;1.735,2.0001,0;-1.3001,.2469,0;0,-.5,0;2.1629,-2.7538,0;-1.3012,1.7514,0;8.8201,-3.6539,0;8.7186,-2.659,0;9.2668,-3.1057,0;5.2676,.6291,0;4.4016,.1291,0;5.0846,-.0539,0;6.2217,-5.3414,0;7.1365,-4.9375,0;7.7238,-2.7606,0;7.8253,-3.7554,0;4.7675,1.4951,0;2.1662,.2456,0;6.7878,-6.4579,0;
Duplicates	CHEMBL5197809
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197809.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197809.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197809.sdf