CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192777 (2535207)

Formula C₂₂H₁₆ClF₄N₉O₂

MW 549.88

InChIKey KSBJTEAOFRKHIW-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 1

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 2.45

logP 2.5432

PSA 117.45

MR 128.036

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.95989

PM7_Total_Energy_ev -7310.53278

PM7_Electronic_Energy_ev -63637.31814

PM7_Dipole_Debye 4.87902

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.694

PM7_LUMO_Energy_ev -1.36

PM7_COSMO_Area_square_ang 458.33

PM7_COSMO_Volue_cubic_ang 557.61

PM7_Electron_Affinity_ev 1.36

PM7_Ionization_Energy_ev 8.694

PM7_Energy_Gap_ev 7.334

PM7_Global_Hardness_ev 3.667

PM7_Global_Softness_ev 0.2727024815925825

PM7_Chemical_Potential_ev -5.027

PM7_Electronigativity_ev 5.027

PM7_Back_Donation_Energy_ev -0.91675

PM7_Electrophilicity_ev 3.4456952549768203

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

SMILES c1c2cn(nc2cc(c1Nc3nc(=O)n(c(=O)n3Cc4cc(c(c(c4F)F)F)F)Cc5ncn(n5)C)Cl)C

Canonical_SMILES Cn1cnc(n1)Cn1c(=O)nc(n(c1=O)Cc1cc(F)c(c(c1F)F)F)Nc1cc2cn(nc2cc1Cl)C

InChI 1/C22H16ClF4N9O2/c1-33-6-10-4-15(12(23)5-14(10)31-33)29-20-30-21(37)36(8-16-28-9-34(2)32-16)22(38)35(20)7-11-3-13(24)18(26)19(27)17(11)25/h3-6,9H,7-8H2,1-2H3,(H,29,30,37)/f/h29H

InChI_3D 1S/C22H16ClF4N9O2/c1-33-6-10-4-15(12(23)5-14(10)31-33)29-20-30-21(37)36(8-16-28-9-34(2)32-16)22(38)35(20)7-11-3-13(24)18(26)19(27)17(11)25/h3-6,9H,7-8H2,1-2H3,(H,29,30,37)

AuxInfo 1/1/N:19,20,2,1,3,4,21,22,5,6,7,14,10,8,9,15,11,12,13,16,17,18,38,34,35,36,37,23,31,26,24,25,27,28,29,30,32,33/F:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOFFFFClHHHHHHHHHHHHHHHH/rB:;;;;s1d4;d2;s3s6;d1;s2;s7;d10;d11s12;d3s9;;;;;;;s7;s15;d5s15;d8;d15;d16s17;s4s19s24;s5s20s25;s16s18s21;s17s18s22;s9s16;d17;d18;s10;s11;s12;s13;s14;s1;s2;s3;s4;s5;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s31;/rC:.868,-.4979,0;-3.4695,-3.0087,0;.868,1.5137,0;2.6938,-.3126,0;-6.2728,3.2165,0;1.736,-.0013,0;-2.6034,-2.5088,0;1.736,1.0058,0;;-3.4754,-4.0087,0;-1.7344,-3.014,0;-2.6064,-4.5139,0;-1.7315,-4.0191,0;0,1.0058,0;-5.1945,2.0106,0;-1.732,-.0024,0;-2.5972,1.5016,0;-3.467,.0003,0;4.2858,.5023,0;-7.7747,2.2552,0;-2.6019,-1.5088,0;-4.33,1.5081,0;-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;-4.3437,-4.5049,0;-.8684,-2.514,0;-2.6124,-5.5139,0;-.867,-4.5217,0;-.8675,1.5033,0;.8677,-.9979,0;-3.9018,-2.7574,0;.868,2.0137,0;2.8483,-.7881,0;-6.474,3.6742,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.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;-.8646,-1.0012,0;

Duplicates CHEMBL5192777

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192777.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192777.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192777.sdf

Formula	C₂₂H₁₆ClF₄N₉O₂
MW	549.88
InChIKey	KSBJTEAOFRKHIW-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	1
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	2.45
logP	2.5432
PSA	117.45
MR	128.036
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.95989
PM7_Total_Energy_ev	-7310.53278
PM7_Electronic_Energy_ev	-63637.31814
PM7_Dipole_Debye	4.87902
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.694
PM7_LUMO_Energy_ev	-1.36
PM7_COSMO_Area_square_ang	458.33
PM7_COSMO_Volue_cubic_ang	557.61
PM7_Electron_Affinity_ev	1.36
PM7_Ionization_Energy_ev	8.694
PM7_Energy_Gap_ev	7.334
PM7_Global_Hardness_ev	3.667
PM7_Global_Softness_ev	0.2727024815925825
PM7_Chemical_Potential_ev	-5.027
PM7_Electronigativity_ev	5.027
PM7_Back_Donation_Energy_ev	-0.91675
PM7_Electrophilicity_ev	3.4456952549768203
OPENEYE_Name	6-[(6-chloro-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(2,3,4,5-tetrafluorophenyl)methyl]-1,3,5-triazine-2,4-dione
SMILES	c1c2cn(nc2cc(c1Nc3nc(=O)n(c(=O)n3Cc4cc(c(c(c4F)F)F)F)Cc5ncn(n5)C)Cl)C
Canonical_SMILES	Cn1cnc(n1)Cn1c(=O)nc(n(c1=O)Cc1cc(F)c(c(c1F)F)F)Nc1cc2cn(nc2cc1Cl)C
InChI	1/C22H16ClF4N9O2/c1-33-6-10-4-15(12(23)5-14(10)31-33)29-20-30-21(37)36(8-16-28-9-34(2)32-16)22(38)35(20)7-11-3-13(24)18(26)19(27)17(11)25/h3-6,9H,7-8H2,1-2H3,(H,29,30,37)/f/h29H
InChI_3D	1S/C22H16ClF4N9O2/c1-33-6-10-4-15(12(23)5-14(10)31-33)29-20-30-21(37)36(8-16-28-9-34(2)32-16)22(38)35(20)7-11-3-13(24)18(26)19(27)17(11)25/h3-6,9H,7-8H2,1-2H3,(H,29,30,37)
AuxInfo	1/1/N:19,20,2,1,3,4,21,22,5,6,7,14,10,8,9,15,11,12,13,16,17,18,38,34,35,36,37,23,31,26,24,25,27,28,29,30,32,33/F:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOFFFFClHHHHHHHHHHHHHHHH/rB:;;;;s1d4;d2;s3s6;d1;s2;s7;d10;d11s12;d3s9;;;;;;;s7;s15;d5s15;d8;d15;d16s17;s4s19s24;s5s20s25;s16s18s21;s17s18s22;s9s16;d17;d18;s10;s11;s12;s13;s14;s1;s2;s3;s4;s5;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s31;/rC:.868,-.4979,0;-3.4695,-3.0087,0;.868,1.5137,0;2.6938,-.3126,0;-6.2728,3.2165,0;1.736,-.0013,0;-2.6034,-2.5088,0;1.736,1.0058,0;;-3.4754,-4.0087,0;-1.7344,-3.014,0;-2.6064,-4.5139,0;-1.7315,-4.0191,0;0,1.0058,0;-5.1945,2.0106,0;-1.732,-.0024,0;-2.5972,1.5016,0;-3.467,.0003,0;4.2858,.5023,0;-7.7747,2.2552,0;-2.6019,-1.5088,0;-4.33,1.5081,0;-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;-4.3437,-4.5049,0;-.8684,-2.514,0;-2.6124,-5.5139,0;-.867,-4.5217,0;-.8675,1.5033,0;.8677,-.9979,0;-3.9018,-2.7574,0;.868,2.0137,0;2.8483,-.7881,0;-6.474,3.6742,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.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;-.8646,-1.0012,0;
Duplicates	CHEMBL5192777
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192777.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192777.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192777.sdf