CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194350 (2536962)

Formula C₂₃H₁₉ClF₃N₉O₂

MW 545.92

InChIKey PSRQNNDOHLXRFS-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.71

logP 2.887

PSA 117.45

MR 132.885

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.01425

PM7_Total_Energy_ev -7008.6616

PM7_Electronic_Energy_ev -62614.71576

PM7_Dipole_Debye 6.04498

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.636

PM7_LUMO_Energy_ev -1.111

PM7_COSMO_Area_square_ang 471.49

PM7_COSMO_Volue_cubic_ang 571.56

PM7_Electron_Affinity_ev 1.111

PM7_Ionization_Energy_ev 8.636

PM7_Energy_Gap_ev 7.525

PM7_Global_Hardness_ev 3.7625

PM7_Global_Softness_ev 0.26578073089701

PM7_Chemical_Potential_ev -4.8735

PM7_Electronigativity_ev 4.8735

PM7_Back_Donation_Energy_ev -0.940625

PM7_Electrophilicity_ev 3.156279368770764

OPENEYE_Name 6-[(6-chloro-2-ethyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione

SMILES c1c2cn(nc2cc(c1Nc3nc(=O)n(c(=O)n3Cc4cc(c(cc4F)F)F)Cc5ncn(n5)C)Cl)CC

Canonical_SMILES CCn1cc2c(n1)cc(c(c2)Nc1nc(=O)n(c(=O)n1Cc1cc(F)c(cc1F)F)Cc1ncn(n1)C)Cl

InChI 1/C23H19ClF3N9O2/c1-3-34-8-13-5-19(14(24)6-18(13)31-34)29-21-30-22(37)36(10-20-28-11-33(2)32-20)23(38)35(21)9-12-4-16(26)17(27)7-15(12)25/h4-8,11H,3,9-10H2,1-2H3,(H,29,30,37)/f/h29H

InChI_3D 1S/C23H19ClF3N9O2/c1-3-34-8-13-5-19(14(24)6-18(13)31-34)29-21-30-22(37)36(10-20-28-11-33(2)32-20)23(38)35(21)9-12-4-16(26)17(27)7-15(12)25/h4-8,11H,3,9-10H2,1-2H3,(H,29,30,37)

AuxInfo 1/1/N:19,20,23,2,1,3,4,5,21,22,6,8,7,14,12,11,13,9,10,15,16,17,18,38,36,35,37,24,32,27,25,26,29,28,30,31,33,34/F:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOFFFClHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1d5;d2;s3s7;d1;s2;d4s8;s4d11;d3s10;;;;;;;s8;s15;s19;d6s15;d9;d15;d16s17;s5s23s25;s6s20s26;s16s18s21;s17s18s22;s10s16;d17;d18;s11;s12;s13;s14;s1;s2;s3;s4;s5;s6;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s32;/rC:.868,-.4979,0;-3.4717,-3.0049,0;.868,1.5137,0;-1.7383,-4.0128,0;2.6938,-.3126,0;-6.2728,3.2165,0;1.736,-.0013,0;-2.6034,-2.5088,0;1.736,1.0058,0;;-3.4733,-4.0101,0;-1.7367,-3.0076,0;-2.6065,-4.5192,0;0,1.0058,0;-5.1945,2.0106,0;-1.732,-.0024,0;-2.5972,1.5016,0;-3.467,.0003,0;5.2858,.5023,0;-7.7747,2.2552,0;-2.6019,-1.5088,0;-4.33,1.5081,0;4.2858,.5023,0;-5.295,3.0071,0;2.6938,1.3168,0;-6.1102,1.6049,0;-1.7305,1.0028,0;3.2858,.5022,0;-6.7796,2.354,0;-2.6003,-.5088,0;-3.4655,1.0055,0;-.8653,-.5012,0;-2.5957,2.5016,0;-4.3353,-.4958,0;-4.3415,-4.5062,0;-.8706,-2.5077,0;-2.6081,-5.5192,0;-.8675,1.5033,0;.8677,-.9979,0;-3.904,-2.7536,0;.868,2.0137,0;-1.3049,-4.2622,0;2.8483,-.7881,0;-6.474,3.6742,0;5.2858,1.0023,0;5.2858,.0023,0;5.7858,.5023,0;-7.7253,1.7577,0;-7.8241,2.7528,0;-8.2722,2.2058,0;-3.1019,-1.508,0;-2.1019,-1.5096,0;-4.5813,1.0758,0;-4.0787,1.9403,0;4.2858,.0023,0;4.2858,1.0023,0;-.8646,-1.0012,0;

Duplicates CHEMBL5194350

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194350.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194350.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194350.sdf

Formula	C₂₃H₁₉ClF₃N₉O₂
MW	545.92
InChIKey	PSRQNNDOHLXRFS-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.71
logP	2.887
PSA	117.45
MR	132.885
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.01425
PM7_Total_Energy_ev	-7008.6616
PM7_Electronic_Energy_ev	-62614.71576
PM7_Dipole_Debye	6.04498
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.636
PM7_LUMO_Energy_ev	-1.111
PM7_COSMO_Area_square_ang	471.49
PM7_COSMO_Volue_cubic_ang	571.56
PM7_Electron_Affinity_ev	1.111
PM7_Ionization_Energy_ev	8.636
PM7_Energy_Gap_ev	7.525
PM7_Global_Hardness_ev	3.7625
PM7_Global_Softness_ev	0.26578073089701
PM7_Chemical_Potential_ev	-4.8735
PM7_Electronigativity_ev	4.8735
PM7_Back_Donation_Energy_ev	-0.940625
PM7_Electrophilicity_ev	3.156279368770764
OPENEYE_Name	6-[(6-chloro-2-ethyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione
SMILES	c1c2cn(nc2cc(c1Nc3nc(=O)n(c(=O)n3Cc4cc(c(cc4F)F)F)Cc5ncn(n5)C)Cl)CC
Canonical_SMILES	CCn1cc2c(n1)cc(c(c2)Nc1nc(=O)n(c(=O)n1Cc1cc(F)c(cc1F)F)Cc1ncn(n1)C)Cl
InChI	1/C23H19ClF3N9O2/c1-3-34-8-13-5-19(14(24)6-18(13)31-34)29-21-30-22(37)36(10-20-28-11-33(2)32-20)23(38)35(21)9-12-4-16(26)17(27)7-15(12)25/h4-8,11H,3,9-10H2,1-2H3,(H,29,30,37)/f/h29H
InChI_3D	1S/C23H19ClF3N9O2/c1-3-34-8-13-5-19(14(24)6-18(13)31-34)29-21-30-22(37)36(10-20-28-11-33(2)32-20)23(38)35(21)9-12-4-16(26)17(27)7-15(12)25/h4-8,11H,3,9-10H2,1-2H3,(H,29,30,37)
AuxInfo	1/1/N:19,20,23,2,1,3,4,5,21,22,6,8,7,14,12,11,13,9,10,15,16,17,18,38,36,35,37,24,32,27,25,26,29,28,30,31,33,34/F:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOFFFClHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1d5;d2;s3s7;d1;s2;d4s8;s4d11;d3s10;;;;;;;s8;s15;s19;d6s15;d9;d15;d16s17;s5s23s25;s6s20s26;s16s18s21;s17s18s22;s10s16;d17;d18;s11;s12;s13;s14;s1;s2;s3;s4;s5;s6;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s32;/rC:.868,-.4979,0;-3.4717,-3.0049,0;.868,1.5137,0;-1.7383,-4.0128,0;2.6938,-.3126,0;-6.2728,3.2165,0;1.736,-.0013,0;-2.6034,-2.5088,0;1.736,1.0058,0;;-3.4733,-4.0101,0;-1.7367,-3.0076,0;-2.6065,-4.5192,0;0,1.0058,0;-5.1945,2.0106,0;-1.732,-.0024,0;-2.5972,1.5016,0;-3.467,.0003,0;5.2858,.5023,0;-7.7747,2.2552,0;-2.6019,-1.5088,0;-4.33,1.5081,0;4.2858,.5023,0;-5.295,3.0071,0;2.6938,1.3168,0;-6.1102,1.6049,0;-1.7305,1.0028,0;3.2858,.5022,0;-6.7796,2.354,0;-2.6003,-.5088,0;-3.4655,1.0055,0;-.8653,-.5012,0;-2.5957,2.5016,0;-4.3353,-.4958,0;-4.3415,-4.5062,0;-.8706,-2.5077,0;-2.6081,-5.5192,0;-.8675,1.5033,0;.8677,-.9979,0;-3.904,-2.7536,0;.868,2.0137,0;-1.3049,-4.2622,0;2.8483,-.7881,0;-6.474,3.6742,0;5.2858,1.0023,0;5.2858,.0023,0;5.7858,.5023,0;-7.7253,1.7577,0;-7.8241,2.7528,0;-8.2722,2.2058,0;-3.1019,-1.508,0;-2.1019,-1.5096,0;-4.5813,1.0758,0;-4.0787,1.9403,0;4.2858,.0023,0;4.2858,1.0023,0;-.8646,-1.0012,0;
Duplicates	CHEMBL5194350
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194350.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194350.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194350.sdf