CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198030 (2540934)

Formula C₁₉H₁₆Cl₂F₄N₆O₄

MW 539.28

InChIKey MABAKNPESMQWLN-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 35

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 3.54

logP 3.437

PSA 124.16

MR 116.1

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -261.90043

PM7_Total_Energy_ev -7243.37961

PM7_Electronic_Energy_ev -59426.13373

PM7_Dipole_Debye 6.81262

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.379

PM7_LUMO_Energy_ev -1.494

PM7_COSMO_Area_square_ang 443.62

PM7_COSMO_Volue_cubic_ang 548.39

PM7_Electron_Affinity_ev 1.494

PM7_Ionization_Energy_ev 9.379

PM7_Energy_Gap_ev 7.885

PM7_Global_Hardness_ev 3.9425

PM7_Global_Softness_ev 0.2536461636017755

PM7_Chemical_Potential_ev -5.4365

PM7_Electronigativity_ev 5.4365

PM7_Back_Donation_Energy_ev -0.985625

PM7_Electrophilicity_ev 3.7483236842105265

OPENEYE_Name ~{N}-(2,4-dichloro-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)Cl

Canonical_SMILES CCn1c(CO)nn(c1=O)c1nc(O[C@H](C(F)(F)F)C)c(cc1F)C(=O)Nc1c(Cl)ccnc1Cl

InChI 1/C19H16Cl2F4N6O4/c1-3-30-12(7-32)29-31(18(30)34)15-11(22)6-9(17(28-15)35-8(2)19(23,24)25)16(33)27-13-10(20)4-5-26-14(13)21/h4-6,8,32H,3,7H2,1-2H3,(H,27,33)/f/h27H

InChI_3D 1S/C19H16Cl2F4N6O4/c1-3-30-12(7-32)29-31(18(30)34)15-11(22)6-9(17(28-15)35-8(2)19(23,24)25)16(33)27-13-10(20)4-5-26-14(13)21/h4-6,8,32H,3,7H2,1-2H3,(H,27,33)/t8-/m0/s1

AuxInfo 1/1/N:14,15,17,1,3,2,16,18,4,7,6,11,5,10,8,13,9,12,19,34,35,30,31,32,33,20,25,21,22,24,23,28,27,26,29/E:(23,24,25)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCNNNNNNOOOOFFFFClClHHHHHHHHHHHHHHHH/rB:;d1;d2;;s2;s1d5;d6;s4;s5;;;s4;;;s11;s14;s15;s18;s3d10;s8d9;d11;s8s12s22;s11s12s17;s5s13;d12;d13;s16;s9s18;s6;s19;s19;s19;s7;s10;s1;s2;s3;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s25;s28;/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;;4.3316,-2.5102,0;2.5966,-2.5102,0;.8675,1.5027,0;6.2901,-4.2077,0;6.1126,-2.5998,0;1.7313,-1.0038,0;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;1.735,2.0001,0;-1.3001,.2469,0;3.4641,-.5075,0;-1.3012,1.7514,0;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 CHEMBL5198030

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198030.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198030.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198030.sdf

Formula	C₁₉H₁₆Cl₂F₄N₆O₄
MW	539.28
InChIKey	MABAKNPESMQWLN-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	35
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	3.54
logP	3.437
PSA	124.16
MR	116.1
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-261.90043
PM7_Total_Energy_ev	-7243.37961
PM7_Electronic_Energy_ev	-59426.13373
PM7_Dipole_Debye	6.81262
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.379
PM7_LUMO_Energy_ev	-1.494
PM7_COSMO_Area_square_ang	443.62
PM7_COSMO_Volue_cubic_ang	548.39
PM7_Electron_Affinity_ev	1.494
PM7_Ionization_Energy_ev	9.379
PM7_Energy_Gap_ev	7.885
PM7_Global_Hardness_ev	3.9425
PM7_Global_Softness_ev	0.2536461636017755
PM7_Chemical_Potential_ev	-5.4365
PM7_Electronigativity_ev	5.4365
PM7_Back_Donation_Energy_ev	-0.985625
PM7_Electrophilicity_ev	3.7483236842105265
OPENEYE_Name	~{N}-(2,4-dichloro-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)Cl
Canonical_SMILES	CCn1c(CO)nn(c1=O)c1nc(O[C@H](C(F)(F)F)C)c(cc1F)C(=O)Nc1c(Cl)ccnc1Cl
InChI	1/C19H16Cl2F4N6O4/c1-3-30-12(7-32)29-31(18(30)34)15-11(22)6-9(17(28-15)35-8(2)19(23,24)25)16(33)27-13-10(20)4-5-26-14(13)21/h4-6,8,32H,3,7H2,1-2H3,(H,27,33)/f/h27H
InChI_3D	1S/C19H16Cl2F4N6O4/c1-3-30-12(7-32)29-31(18(30)34)15-11(22)6-9(17(28-15)35-8(2)19(23,24)25)16(33)27-13-10(20)4-5-26-14(13)21/h4-6,8,32H,3,7H2,1-2H3,(H,27,33)/t8-/m0/s1
AuxInfo	1/1/N:14,15,17,1,3,2,16,18,4,7,6,11,5,10,8,13,9,12,19,34,35,30,31,32,33,20,25,21,22,24,23,28,27,26,29/E:(23,24,25)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCNNNNNNOOOOFFFFClClHHHHHHHHHHHHHHHH/rB:;d1;d2;;s2;s1d5;d6;s4;s5;;;s4;;;s11;s14;s15;s18;s3d10;s8d9;d11;s8s12s22;s11s12s17;s5s13;d12;d13;s16;s9s18;s6;s19;s19;s19;s7;s10;s1;s2;s3;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s25;s28;/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;;4.3316,-2.5102,0;2.5966,-2.5102,0;.8675,1.5027,0;6.2901,-4.2077,0;6.1126,-2.5998,0;1.7313,-1.0038,0;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;1.735,2.0001,0;-1.3001,.2469,0;3.4641,-.5075,0;-1.3012,1.7514,0;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	CHEMBL5198030
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198030.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198030.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198030.sdf