CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197655 (2540543)

Formula C₂₀H₁₉ClF₄N₆O₅

MW 534.86

InChIKey UEKQHICFTDECHM-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 11

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.78

logP 2.7922

PSA 133.39

MR 117.582

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -302.66615

PM7_Total_Energy_ev -7435.25632

PM7_Electronic_Energy_ev -61258.3964

PM7_Dipole_Debye 6.44128

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.429

PM7_LUMO_Energy_ev -1.548

PM7_COSMO_Area_square_ang 460.52

PM7_COSMO_Volue_cubic_ang 549.13

PM7_Electron_Affinity_ev 1.548

PM7_Ionization_Energy_ev 9.429

PM7_Energy_Gap_ev 7.881

PM7_Global_Hardness_ev 3.9405

PM7_Global_Softness_ev 0.2537749016622256

PM7_Chemical_Potential_ev -5.4885

PM7_Electronigativity_ev 5.4885

PM7_Back_Donation_Energy_ev -0.985125

PM7_Electrophilicity_ev 3.822310905976399

OPENEYE_Name ~{N}-(3-chloro-2-methoxy-4-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(c1NC(=O)c2cc(c(nc2OC(C)C(F)(F)F)n3c(=O)n(c(n3)CO)CC)F)Cl)OC

Canonical_SMILES COc1nccc(c1Cl)NC(=O)c1cc(F)c(nc1O[C@H](C(F)(F)F)C)n1nc(n(c1=O)CC)CO

InChI 1/C20H19ClF4N6O5/c1-4-30-13(8-32)29-31(19(30)34)15-11(22)7-10(17(28-15)36-9(2)20(23,24)25)16(33)27-12-5-6-26-18(35-3)14(12)21/h5-7,9,32H,4,8H2,1-3H3,(H,26,27,33)/f/h27H

InChI_3D 1S/C20H19ClF4N6O5/c1-4-30-13(8-32)29-31(19(30)34)15-11(22)7-10(17(28-15)36-9(2)20(23,24)25)16(33)27-12-5-6-26-18(35-3)14(12)21/h5-7,9,32H,4,8H2,1-3H3,(H,26,27,33)/t9-/m0/s1

AuxInfo 1/1/N:14,15,16,18,1,3,2,17,19,4,6,5,11,7,8,13,9,10,12,20,36,32,33,34,35,21,26,22,23,25,24,29,28,27,30,31/E:(23,24,25)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOFFFFClHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;d5;d6;s4;s7;;;s4;;;;s11;s14;s15;s19;s3d10;s8d9;d11;s8s12s23;s11s12s18;s5s13;d12;d13;s17;s10s16;s9s19;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;.0007,-3.0013,0;-.8675,1.5027,0;.866,-2.5,0;;-.0037,-4.0013,0;.8675,.4975,0;.8661,-4.5052,0;1.7358,-3.0039,0;.8675,1.5027,0;.3566,-7.0463,0;1.6673,-6.0983,0;.866,-1.5,0;2.5312,-8.669,0;3.6181,-3.4921,0;2.3886,3.3732,0;-.2325,-7.8543,0;1.9446,-7.8591,0;4.1168,-2.6253,0;4.6155,-1.7585,0;0,2.0104,0;1.7403,-4.009,0;.0475,-6.0936,0;.8617,-5.5051,0;1.3581,-7.0492,0;0,-1,0;2.6194,-5.7924,0;1.7321,-1,0;-.8217,-8.6624,0;2.3856,2.3732,0;3.2501,-2.1266,0;-.8711,-4.4988,0;3.7488,-1.2598,0;5.4823,-2.2572,0;5.1142,-.8917,0;1.7328,-.0038,0;-1.3001,.2469,0;-.4319,-2.7506,0;-1.3012,1.7514,0;2.1262,-8.9623,0;2.9361,-8.3758,0;2.8244,-9.074,0;4.0515,-3.7414,0;3.1847,-3.2427,0;3.3688,-3.9255,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;-.6365,-7.5598,0;.1715,-8.1489,0;2.3496,-7.5659,0;1.5397,-8.1524,0;4.5502,-2.8746,0;-.433,-1.25,0;-1.3188,-8.6093,0;

Duplicates CHEMBL5197655

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197655.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197655.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197655.sdf

Formula	C₂₀H₁₉ClF₄N₆O₅
MW	534.86
InChIKey	UEKQHICFTDECHM-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	11
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.78
logP	2.7922
PSA	133.39
MR	117.582
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-302.66615
PM7_Total_Energy_ev	-7435.25632
PM7_Electronic_Energy_ev	-61258.3964
PM7_Dipole_Debye	6.44128
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.429
PM7_LUMO_Energy_ev	-1.548
PM7_COSMO_Area_square_ang	460.52
PM7_COSMO_Volue_cubic_ang	549.13
PM7_Electron_Affinity_ev	1.548
PM7_Ionization_Energy_ev	9.429
PM7_Energy_Gap_ev	7.881
PM7_Global_Hardness_ev	3.9405
PM7_Global_Softness_ev	0.2537749016622256
PM7_Chemical_Potential_ev	-5.4885
PM7_Electronigativity_ev	5.4885
PM7_Back_Donation_Energy_ev	-0.985125
PM7_Electrophilicity_ev	3.822310905976399
OPENEYE_Name	~{N}-(3-chloro-2-methoxy-4-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(c1NC(=O)c2cc(c(nc2OC(C)C(F)(F)F)n3c(=O)n(c(n3)CO)CC)F)Cl)OC
Canonical_SMILES	COc1nccc(c1Cl)NC(=O)c1cc(F)c(nc1O[C@H](C(F)(F)F)C)n1nc(n(c1=O)CC)CO
InChI	1/C20H19ClF4N6O5/c1-4-30-13(8-32)29-31(19(30)34)15-11(22)7-10(17(28-15)36-9(2)20(23,24)25)16(33)27-12-5-6-26-18(35-3)14(12)21/h5-7,9,32H,4,8H2,1-3H3,(H,26,27,33)/f/h27H
InChI_3D	1S/C20H19ClF4N6O5/c1-4-30-13(8-32)29-31(19(30)34)15-11(22)7-10(17(28-15)36-9(2)20(23,24)25)16(33)27-12-5-6-26-18(35-3)14(12)21/h5-7,9,32H,4,8H2,1-3H3,(H,26,27,33)/t9-/m0/s1
AuxInfo	1/1/N:14,15,16,18,1,3,2,17,19,4,6,5,11,7,8,13,9,10,12,20,36,32,33,34,35,21,26,22,23,25,24,29,28,27,30,31/E:(23,24,25)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOFFFFClHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;d5;d6;s4;s7;;;s4;;;;s11;s14;s15;s19;s3d10;s8d9;d11;s8s12s23;s11s12s18;s5s13;d12;d13;s17;s10s16;s9s19;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;.0007,-3.0013,0;-.8675,1.5027,0;.866,-2.5,0;;-.0037,-4.0013,0;.8675,.4975,0;.8661,-4.5052,0;1.7358,-3.0039,0;.8675,1.5027,0;.3566,-7.0463,0;1.6673,-6.0983,0;.866,-1.5,0;2.5312,-8.669,0;3.6181,-3.4921,0;2.3886,3.3732,0;-.2325,-7.8543,0;1.9446,-7.8591,0;4.1168,-2.6253,0;4.6155,-1.7585,0;0,2.0104,0;1.7403,-4.009,0;.0475,-6.0936,0;.8617,-5.5051,0;1.3581,-7.0492,0;0,-1,0;2.6194,-5.7924,0;1.7321,-1,0;-.8217,-8.6624,0;2.3856,2.3732,0;3.2501,-2.1266,0;-.8711,-4.4988,0;3.7488,-1.2598,0;5.4823,-2.2572,0;5.1142,-.8917,0;1.7328,-.0038,0;-1.3001,.2469,0;-.4319,-2.7506,0;-1.3012,1.7514,0;2.1262,-8.9623,0;2.9361,-8.3758,0;2.8244,-9.074,0;4.0515,-3.7414,0;3.1847,-3.2427,0;3.3688,-3.9255,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;-.6365,-7.5598,0;.1715,-8.1489,0;2.3496,-7.5659,0;1.5397,-8.1524,0;4.5502,-2.8746,0;-.433,-1.25,0;-1.3188,-8.6093,0;
Duplicates	CHEMBL5197655
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197655.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197655.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197655.sdf