CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192363 (2534734)

Formula C₂₄H₁₆Cl₂F₃N₇O₂

MW 562.34

InChIKey VFKXIQAVTDLTQE-VJSLDGLSNA-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 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.54

logP 4.324

PSA 99.63

MR 136.041

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.03503

PM7_Total_Energy_ev -6986.25201

PM7_Electronic_Energy_ev -61181.4498

PM7_Dipole_Debye 2.6243

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.708

PM7_LUMO_Energy_ev -1.12

PM7_COSMO_Area_square_ang 475.31

PM7_COSMO_Volue_cubic_ang 575.13

PM7_Electron_Affinity_ev 1.12

PM7_Ionization_Energy_ev 8.708

PM7_Energy_Gap_ev 7.588

PM7_Global_Hardness_ev 3.794

PM7_Global_Softness_ev 0.2635740643120717

PM7_Chemical_Potential_ev -4.914

PM7_Electronigativity_ev 4.914

PM7_Back_Donation_Energy_ev -0.9485

PM7_Electrophilicity_ev 3.1823136531365313

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

SMILES c1cnc(cc1Cl)Cn2c(=O)nc(n(c2=O)Cc3cc(c(cc3F)F)F)Nc4cc5cn(nc5cc4Cl)C

Canonical_SMILES Clc1ccnc(c1)Cn1c(=O)nc(n(c1=O)Cc1cc(F)c(cc1F)F)Nc1cc2cn(nc2cc1Cl)C

InChI 1/C24H16Cl2F3N7O2/c1-34-9-13-5-21(16(26)7-20(13)33-34)31-22-32-23(37)36(11-15-6-14(25)2-3-30-15)24(38)35(22)10-12-4-18(28)19(29)8-17(12)27/h2-9H,10-11H2,1H3,(H,31,32,37)/f/h31H

InChI_3D 1S/C24H16Cl2F3N7O2/c1-34-9-13-5-21(16(26)7-20(13)33-34)31-22-32-23(37)36(11-15-6-14(25)2-3-30-15)24(38)35(22)10-12-4-18(28)19(29)8-17(12)27/h2-9H,10-11H2,1H3,(H,31,32,37)

AuxInfo 1/1/N:22,1,7,3,2,6,4,5,8,23,24,10,9,16,18,17,14,13,15,11,12,19,20,21,37,38,35,34,36,25,31,27,26,28,29,30,32,33/F:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFFFClClHHHHHHHHHHHHHHHH/rB:;;;;;d1;;s2d8;d3;s4s9;d2;s3;d5s10;s5d13;s1d6;d4s12;s6;;;;;s10;s18;s7d18;d11;d19s20;s8s22s26;s19s21s23;s20s21s24;s12s19;d20;d21;s13;s14;s15;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s22;s22;s22;s23;s23;s24;s24;s31;/rC:-6.9325,3.0107,0;.868,-.4979,0;-3.4717,-3.0049,0;.868,1.5137,0;-1.7383,-4.0128,0;-6.0651,1.5081,0;-6.062,3.5132,0;2.6938,-.3126,0;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;-6.9297,2.0107,0;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;-2.6019,-1.5088,0;-4.33,1.5081,0;-5.1886,3.0158,0;2.6938,1.3168,0;-1.7305,1.0028,0;3.2858,.5022,0;-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;-7.7957,1.5107,0;-.8675,1.5033,0;-7.3659,3.2601,0;.8677,-.9979,0;-3.904,-2.7536,0;.868,2.0137,0;-1.3049,-4.2622,0;-6.0658,1.0081,0;-6.0634,4.0132,0;2.8483,-.7881,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;-3.1019,-1.508,0;-2.1019,-1.5096,0;-4.0787,1.9403,0;-4.5813,1.0758,0;-.8646,-1.0012,0;

Duplicates CHEMBL5192363

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192363.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192363.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192363.sdf

Formula	C₂₄H₁₆Cl₂F₃N₇O₂
MW	562.34
InChIKey	VFKXIQAVTDLTQE-VJSLDGLSNA-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	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.54
logP	4.324
PSA	99.63
MR	136.041
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.03503
PM7_Total_Energy_ev	-6986.25201
PM7_Electronic_Energy_ev	-61181.4498
PM7_Dipole_Debye	2.6243
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.708
PM7_LUMO_Energy_ev	-1.12
PM7_COSMO_Area_square_ang	475.31
PM7_COSMO_Volue_cubic_ang	575.13
PM7_Electron_Affinity_ev	1.12
PM7_Ionization_Energy_ev	8.708
PM7_Energy_Gap_ev	7.588
PM7_Global_Hardness_ev	3.794
PM7_Global_Softness_ev	0.2635740643120717
PM7_Chemical_Potential_ev	-4.914
PM7_Electronigativity_ev	4.914
PM7_Back_Donation_Energy_ev	-0.9485
PM7_Electrophilicity_ev	3.1823136531365313
OPENEYE_Name	6-[(6-chloro-2-methyl-indazol-5-yl)amino]-3-[(4-chloro-2-pyridyl)methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione
SMILES	c1cnc(cc1Cl)Cn2c(=O)nc(n(c2=O)Cc3cc(c(cc3F)F)F)Nc4cc5cn(nc5cc4Cl)C
Canonical_SMILES	Clc1ccnc(c1)Cn1c(=O)nc(n(c1=O)Cc1cc(F)c(cc1F)F)Nc1cc2cn(nc2cc1Cl)C
InChI	1/C24H16Cl2F3N7O2/c1-34-9-13-5-21(16(26)7-20(13)33-34)31-22-32-23(37)36(11-15-6-14(25)2-3-30-15)24(38)35(22)10-12-4-18(28)19(29)8-17(12)27/h2-9H,10-11H2,1H3,(H,31,32,37)/f/h31H
InChI_3D	1S/C24H16Cl2F3N7O2/c1-34-9-13-5-21(16(26)7-20(13)33-34)31-22-32-23(37)36(11-15-6-14(25)2-3-30-15)24(38)35(22)10-12-4-18(28)19(29)8-17(12)27/h2-9H,10-11H2,1H3,(H,31,32,37)
AuxInfo	1/1/N:22,1,7,3,2,6,4,5,8,23,24,10,9,16,18,17,14,13,15,11,12,19,20,21,37,38,35,34,36,25,31,27,26,28,29,30,32,33/F:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFFFClClHHHHHHHHHHHHHHHH/rB:;;;;;d1;;s2d8;d3;s4s9;d2;s3;d5s10;s5d13;s1d6;d4s12;s6;;;;;s10;s18;s7d18;d11;d19s20;s8s22s26;s19s21s23;s20s21s24;s12s19;d20;d21;s13;s14;s15;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s22;s22;s22;s23;s23;s24;s24;s31;/rC:-6.9325,3.0107,0;.868,-.4979,0;-3.4717,-3.0049,0;.868,1.5137,0;-1.7383,-4.0128,0;-6.0651,1.5081,0;-6.062,3.5132,0;2.6938,-.3126,0;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;-6.9297,2.0107,0;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;-2.6019,-1.5088,0;-4.33,1.5081,0;-5.1886,3.0158,0;2.6938,1.3168,0;-1.7305,1.0028,0;3.2858,.5022,0;-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;-7.7957,1.5107,0;-.8675,1.5033,0;-7.3659,3.2601,0;.8677,-.9979,0;-3.904,-2.7536,0;.868,2.0137,0;-1.3049,-4.2622,0;-6.0658,1.0081,0;-6.0634,4.0132,0;2.8483,-.7881,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;-3.1019,-1.508,0;-2.1019,-1.5096,0;-4.0787,1.9403,0;-4.5813,1.0758,0;-.8646,-1.0012,0;
Duplicates	CHEMBL5192363
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192363.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192363.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192363.sdf