CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191554 (2533889)

Formula C₂₀H₂₁ClF₂N₆O₃

MW 466.88

InChIKey WEYYYGBFSCAAIX-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.74

logP 3.0914

PSA 114.07

MR 115.876

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.34089

PM7_Total_Energy_ev -5940.02309

PM7_Electronic_Energy_ev -49022.59228

PM7_Dipole_Debye 3.86024

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.924

PM7_LUMO_Energy_ev -1.082

PM7_COSMO_Area_square_ang 428.63

PM7_COSMO_Volue_cubic_ang 509.23

PM7_Electron_Affinity_ev 1.082

PM7_Ionization_Energy_ev 8.924

PM7_Energy_Gap_ev 7.842

PM7_Global_Hardness_ev 3.921

PM7_Global_Softness_ev 0.2550369803621525

PM7_Chemical_Potential_ev -5.003

PM7_Electronigativity_ev 5.003

PM7_Back_Donation_Energy_ev -0.98025

PM7_Electrophilicity_ev 3.1917889568987503

OPENEYE_Name ~{N}-(2-chloro-6-fluoro-phenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(isopropylamino)pyridine-3-carboxamide

SMILES c1cc(c(c(c1)Cl)NC(=O)c2cc(c(nc2NC(C)C)n3c(=O)n(c(n3)CO)CC)F)F

Canonical_SMILES CCn1c(CO)nn(c1=O)c1nc(NC(C)C)c(cc1F)C(=O)Nc1c(F)cccc1Cl

InChI 1/C20H21ClF2N6O3/c1-4-28-15(9-30)27-29(20(28)32)18-14(23)8-11(17(26-18)24-10(2)3)19(31)25-16-12(21)6-5-7-13(16)22/h5-8,10,30H,4,9H2,1-3H3,(H,24,26)(H,25,31)/f/h24-25H

InChI_3D 1S/C20H21ClF2N6O3/c1-4-28-15(9-30)27-29(20(28)32)18-14(23)8-11(17(26-18)24-10(2)3)19(31)25-16-12(21)6-5-7-13(16)22/h5-8,10,30H,4,9H2,1-3H3,(H,24,26)(H,25,31)

AuxInfo 1/1/N:15,16,17,19,1,3,2,4,18,20,5,9,7,8,12,6,11,10,14,13,32,30,31,26,25,21,22,24,23,29,28,27/E:(2,3)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2d6;s4;d3s6;d8;s5;;;s5;;;;s12;s15;s16s17;s10d11;d12;s10s13s22;s12s13s19;s6s14;s11s20;d13;d14;s18;s7;s8;s9;s1;s2;s3;s4;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s25;s26;s29;/rC:-4.3272,-2.5178,0;-3.4575,-3.0115,0;-4.3316,-1.5126,0;;-.8675,.4975,0;-2.5966,-1.505,0;-2.5922,-2.5102,0;.8675,.4975,0;-3.4664,-1.0011,0;.8675,1.5027,0;-.8675,1.5027,0;2.826,3.2002,0;2.6485,1.5923,0;-1.7328,-.0038,0;5.3106,2.1101,0;-3.3886,3.3703,0;-1.3886,3.3762,0;3.2379,4.1114,0;4.3167,2.2203,0;-2.3886,3.3732,0;0,2.0104,0;1.8449,2.9987,0;1.735,2.0001,0;3.3228,2.3306,0;-1.7313,-1.0038,0;-2.3856,2.3732,0;2.8524,.6133,0;-2.5995,.495,0;3.6498,5.0226,0;-1.7247,-3.0076,0;1.7328,-.0038,0;-3.4708,-.0011,0;-4.7587,-2.7704,0;-3.4553,-3.5115,0;-4.7665,-1.2658,0;0,-.5,0;5.3658,2.607,0;5.2555,1.6131,0;5.8076,2.0549,0;-3.39,3.8703,0;-3.3871,2.8703,0;-3.8886,3.3688,0;-1.3871,2.8762,0;-.8886,3.3776,0;-1.39,3.8762,0;2.7823,4.3174,0;3.6935,3.9054,0;4.2616,1.7234,0;4.3719,2.7173,0;-2.39,3.8732,0;-1.298,-1.2531,0;-2.8179,2.1219,0;3.3582,5.4288,0;

Duplicates CHEMBL5191554

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191554.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191554.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191554.sdf

Formula	C₂₀H₂₁ClF₂N₆O₃
MW	466.88
InChIKey	WEYYYGBFSCAAIX-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.74
logP	3.0914
PSA	114.07
MR	115.876
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.34089
PM7_Total_Energy_ev	-5940.02309
PM7_Electronic_Energy_ev	-49022.59228
PM7_Dipole_Debye	3.86024
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.924
PM7_LUMO_Energy_ev	-1.082
PM7_COSMO_Area_square_ang	428.63
PM7_COSMO_Volue_cubic_ang	509.23
PM7_Electron_Affinity_ev	1.082
PM7_Ionization_Energy_ev	8.924
PM7_Energy_Gap_ev	7.842
PM7_Global_Hardness_ev	3.921
PM7_Global_Softness_ev	0.2550369803621525
PM7_Chemical_Potential_ev	-5.003
PM7_Electronigativity_ev	5.003
PM7_Back_Donation_Energy_ev	-0.98025
PM7_Electrophilicity_ev	3.1917889568987503
OPENEYE_Name	~{N}-(2-chloro-6-fluoro-phenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(isopropylamino)pyridine-3-carboxamide
SMILES	c1cc(c(c(c1)Cl)NC(=O)c2cc(c(nc2NC(C)C)n3c(=O)n(c(n3)CO)CC)F)F
Canonical_SMILES	CCn1c(CO)nn(c1=O)c1nc(NC(C)C)c(cc1F)C(=O)Nc1c(F)cccc1Cl
InChI	1/C20H21ClF2N6O3/c1-4-28-15(9-30)27-29(20(28)32)18-14(23)8-11(17(26-18)24-10(2)3)19(31)25-16-12(21)6-5-7-13(16)22/h5-8,10,30H,4,9H2,1-3H3,(H,24,26)(H,25,31)/f/h24-25H
InChI_3D	1S/C20H21ClF2N6O3/c1-4-28-15(9-30)27-29(20(28)32)18-14(23)8-11(17(26-18)24-10(2)3)19(31)25-16-12(21)6-5-7-13(16)22/h5-8,10,30H,4,9H2,1-3H3,(H,24,26)(H,25,31)
AuxInfo	1/1/N:15,16,17,19,1,3,2,4,18,20,5,9,7,8,12,6,11,10,14,13,32,30,31,26,25,21,22,24,23,29,28,27/E:(2,3)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2d6;s4;d3s6;d8;s5;;;s5;;;;s12;s15;s16s17;s10d11;d12;s10s13s22;s12s13s19;s6s14;s11s20;d13;d14;s18;s7;s8;s9;s1;s2;s3;s4;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s25;s26;s29;/rC:-4.3272,-2.5178,0;-3.4575,-3.0115,0;-4.3316,-1.5126,0;;-.8675,.4975,0;-2.5966,-1.505,0;-2.5922,-2.5102,0;.8675,.4975,0;-3.4664,-1.0011,0;.8675,1.5027,0;-.8675,1.5027,0;2.826,3.2002,0;2.6485,1.5923,0;-1.7328,-.0038,0;5.3106,2.1101,0;-3.3886,3.3703,0;-1.3886,3.3762,0;3.2379,4.1114,0;4.3167,2.2203,0;-2.3886,3.3732,0;0,2.0104,0;1.8449,2.9987,0;1.735,2.0001,0;3.3228,2.3306,0;-1.7313,-1.0038,0;-2.3856,2.3732,0;2.8524,.6133,0;-2.5995,.495,0;3.6498,5.0226,0;-1.7247,-3.0076,0;1.7328,-.0038,0;-3.4708,-.0011,0;-4.7587,-2.7704,0;-3.4553,-3.5115,0;-4.7665,-1.2658,0;0,-.5,0;5.3658,2.607,0;5.2555,1.6131,0;5.8076,2.0549,0;-3.39,3.8703,0;-3.3871,2.8703,0;-3.8886,3.3688,0;-1.3871,2.8762,0;-.8886,3.3776,0;-1.39,3.8762,0;2.7823,4.3174,0;3.6935,3.9054,0;4.2616,1.7234,0;4.3719,2.7173,0;-2.39,3.8732,0;-1.298,-1.2531,0;-2.8179,2.1219,0;3.3582,5.4288,0;
Duplicates	CHEMBL5191554
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191554.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191554.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191554.sdf