CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197263 (2540123)

Formula C₂₀H₁₉ClF₄N₆O₄

MW 518.86

InChIKey OIFTVPMDTTWOSI-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 2.78

logP 3.092

PSA 124.16

MR 116.056

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -265.22283

PM7_Total_Energy_ev -7140.1175

PM7_Electronic_Energy_ev -58913.09442

PM7_Dipole_Debye 7.29864

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.25

PM7_LUMO_Energy_ev -1.508

PM7_COSMO_Area_square_ang 446.73

PM7_COSMO_Volue_cubic_ang 540.17

PM7_Electron_Affinity_ev 1.508

PM7_Ionization_Energy_ev 9.25

PM7_Energy_Gap_ev 7.742

PM7_Global_Hardness_ev 3.871

PM7_Global_Softness_ev 0.25833118057349524

PM7_Chemical_Potential_ev -5.379

PM7_Electronigativity_ev 5.379

PM7_Back_Donation_Energy_ev -0.96775

PM7_Electrophilicity_ev 3.7372308189098424

OPENEYE_Name ~{N}-(4-chloro-2-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(c1Cl)NC(=O)c2cc(c(nc2OC(C)C(F)(F)F)n3c(=O)n(c(n3)CO)CC)F)C

Canonical_SMILES OCc1nn(c(=O)n1CC)c1nc(O[C@H](C(F)(F)F)C)c(cc1F)C(=O)Nc1c(Cl)ccnc1C

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

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

AuxInfo 1/1/N:15,14,16,18,1,3,2,17,8,19,4,7,6,11,5,9,13,10,12,20,35,31,32,33,34,21,26,22,23,25,24,29,28,27,30/E:(23,24,25)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOFFFFClHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s2;s1d5;s5;d6;s4;;;s4;s8;;;s11;s15;s16;s19;s3d8;s9d10;d11;s9s12s23;s11s12s18;s5s13;d12;d13;s17;s10s19;s6;s20;s20;s20;s7;s1;s2;s3;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s26;s29;/rC:-.8675,.4975,0;3.4641,-1.0075,0;-.8675,1.5027,0;2.5966,-1.505,0;.8675,.4975,0;4.3316,-1.505,0;;.8675,1.5027,0;4.3316,-2.5102,0;2.5966,-2.5102,0;6.2901,-4.2077,0;6.1126,-2.5998,0;1.7313,-1.0038,0;1.735,2.0001,0;8.7748,-3.1176,0;2.0756,-4.3837,0;6.702,-5.1189,0;7.7809,-3.2278,0;1.0756,-4.3807,0;.0756,-4.3778,0;0,2.0104,0;3.4641,-3.0179,0;5.309,-4.0062,0;5.1991,-3.0077,0;6.787,-3.3381,0;1.7328,-.0038,0;6.3166,-1.6208,0;.8646,-1.5025,0;7.114,-6.0301,0;1.0785,-3.3807,0;5.1969,-1.0038,0;.0785,-3.3778,0;.0726,-5.3778,0;-.9244,-4.3748,0;0,-1,0;-1.3001,.2469,0;3.4641,-.5075,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;8.8299,-3.6145,0;8.7196,-2.6206,0;9.2717,-3.0624,0;2.0741,-4.8837,0;2.0771,-3.8837,0;2.5756,-4.3852,0;6.2464,-5.3249,0;7.1576,-4.913,0;7.7257,-2.7309,0;7.836,-3.7248,0;1.0741,-4.8807,0;2.1662,.2456,0;6.8224,-6.4363,0;

Duplicates CHEMBL5197263

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197263.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197263.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197263.sdf

Formula	C₂₀H₁₉ClF₄N₆O₄
MW	518.86
InChIKey	OIFTVPMDTTWOSI-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	2.78
logP	3.092
PSA	124.16
MR	116.056
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-265.22283
PM7_Total_Energy_ev	-7140.1175
PM7_Electronic_Energy_ev	-58913.09442
PM7_Dipole_Debye	7.29864
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.25
PM7_LUMO_Energy_ev	-1.508
PM7_COSMO_Area_square_ang	446.73
PM7_COSMO_Volue_cubic_ang	540.17
PM7_Electron_Affinity_ev	1.508
PM7_Ionization_Energy_ev	9.25
PM7_Energy_Gap_ev	7.742
PM7_Global_Hardness_ev	3.871
PM7_Global_Softness_ev	0.25833118057349524
PM7_Chemical_Potential_ev	-5.379
PM7_Electronigativity_ev	5.379
PM7_Back_Donation_Energy_ev	-0.96775
PM7_Electrophilicity_ev	3.7372308189098424
OPENEYE_Name	~{N}-(4-chloro-2-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(c1Cl)NC(=O)c2cc(c(nc2OC(C)C(F)(F)F)n3c(=O)n(c(n3)CO)CC)F)C
Canonical_SMILES	OCc1nn(c(=O)n1CC)c1nc(O[C@H](C(F)(F)F)C)c(cc1F)C(=O)Nc1c(Cl)ccnc1C
InChI	1/C20H19ClF4N6O4/c1-4-30-14(8-32)29-31(19(30)34)16-13(22)7-11(18(28-16)35-10(3)20(23,24)25)17(33)27-15-9(2)26-6-5-12(15)21/h5-7,10,32H,4,8H2,1-3H3,(H,27,33)/f/h27H
InChI_3D	1S/C20H19ClF4N6O4/c1-4-30-14(8-32)29-31(19(30)34)16-13(22)7-11(18(28-16)35-10(3)20(23,24)25)17(33)27-15-9(2)26-6-5-12(15)21/h5-7,10,32H,4,8H2,1-3H3,(H,27,33)/t10-/m0/s1
AuxInfo	1/1/N:15,14,16,18,1,3,2,17,8,19,4,7,6,11,5,9,13,10,12,20,35,31,32,33,34,21,26,22,23,25,24,29,28,27,30/E:(23,24,25)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOFFFFClHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s2;s1d5;s5;d6;s4;;;s4;s8;;;s11;s15;s16;s19;s3d8;s9d10;d11;s9s12s23;s11s12s18;s5s13;d12;d13;s17;s10s19;s6;s20;s20;s20;s7;s1;s2;s3;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s26;s29;/rC:-.8675,.4975,0;3.4641,-1.0075,0;-.8675,1.5027,0;2.5966,-1.505,0;.8675,.4975,0;4.3316,-1.505,0;;.8675,1.5027,0;4.3316,-2.5102,0;2.5966,-2.5102,0;6.2901,-4.2077,0;6.1126,-2.5998,0;1.7313,-1.0038,0;1.735,2.0001,0;8.7748,-3.1176,0;2.0756,-4.3837,0;6.702,-5.1189,0;7.7809,-3.2278,0;1.0756,-4.3807,0;.0756,-4.3778,0;0,2.0104,0;3.4641,-3.0179,0;5.309,-4.0062,0;5.1991,-3.0077,0;6.787,-3.3381,0;1.7328,-.0038,0;6.3166,-1.6208,0;.8646,-1.5025,0;7.114,-6.0301,0;1.0785,-3.3807,0;5.1969,-1.0038,0;.0785,-3.3778,0;.0726,-5.3778,0;-.9244,-4.3748,0;0,-1,0;-1.3001,.2469,0;3.4641,-.5075,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;8.8299,-3.6145,0;8.7196,-2.6206,0;9.2717,-3.0624,0;2.0741,-4.8837,0;2.0771,-3.8837,0;2.5756,-4.3852,0;6.2464,-5.3249,0;7.1576,-4.913,0;7.7257,-2.7309,0;7.836,-3.7248,0;1.0741,-4.8807,0;2.1662,.2456,0;6.8224,-6.4363,0;
Duplicates	CHEMBL5197263
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197263.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197263.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197263.sdf