CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187177 (2529073)

Formula C₂₄H₁₇ClF₃N₇O₂

MW 527.9

InChIKey FTIFIZZEWIBTMR-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 5

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 3.23

logP 3.9199

PSA 99.63

MR 131.585

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.26093

PM7_Total_Energy_ev -6732.79446

PM7_Electronic_Energy_ev -56899.48787

PM7_Dipole_Debye 3.85574

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.865

PM7_LUMO_Energy_ev -1.214

PM7_COSMO_Area_square_ang 468.71

PM7_COSMO_Volue_cubic_ang 551.16

PM7_Electron_Affinity_ev 1.214

PM7_Ionization_Energy_ev 8.865

PM7_Energy_Gap_ev 7.651

PM7_Global_Hardness_ev 3.8255

PM7_Global_Softness_ev 0.26140373807345446

PM7_Chemical_Potential_ev -5.0395

PM7_Electronigativity_ev 5.0395

PM7_Back_Donation_Energy_ev -0.956375

PM7_Electrophilicity_ev 3.3193778917788523

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

SMILES c1c2cn(nc2cc(c1Nc3nc(=O)n(c(=O)n3Cc4cc(c(c(c4)F)F)F)c5cc(cnc5)C)Cl)C

Canonical_SMILES Cc1cncc(c1)n1c(=O)nc(n(c1=O)Cc1cc(F)c(c(c1)F)F)Nc1cc2cn(nc2cc1Cl)C

InChI 1/C24H17ClF3N7O2/c1-12-3-15(9-29-8-12)35-23(36)31-22(30-20-6-14-11-33(2)32-19(14)7-16(20)25)34(24(35)37)10-13-4-17(26)21(28)18(27)5-13/h3-9,11H,10H2,1-2H3,(H,30,31,36)/f/h30H

InChI_3D 1S/C24H17ClF3N7O2/c1-12-3-15(9-29-8-12)35-23(36)31-22(30-20-6-14-11-33(2)32-19(14)7-16(20)25)34(24(35)37)10-13-4-17(26)21(28)18(27)5-13/h3-9,11H,10H2,1-2H3,(H,30,31,36)

AuxInfo 1/1/N:22,23,2,3,4,1,5,6,7,24,8,10,11,9,13,18,15,16,12,14,17,19,20,21,37,34,35,36,25,31,27,26,28,30,29,32,33/E:(4,5)(17,18)(26,27)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFFFClHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1d8;d2s6;d3s4;s5s9;s2d7;d1;s3;d4;d15s16;d5s14;;;;s10;;s11;d6s7;d12;d19s20;s8s23s26;s13s20s21;s19s21s24;s14s19;d20;d21;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s22;s22;s22;s23;s23;s23;s24;s24;s31;/rC:.868,-.4979,0;-4.3285,2.5081,0;-1.7367,-3.0076,0;-3.4717,-3.0049,0;.868,1.5137,0;-6.0636,2.5157,0;-5.2028,1.0093,0;2.6938,-.3126,0;1.736,-.0013,0;-5.1908,3.0145,0;-2.6034,-2.5088,0;1.736,1.0058,0;-4.33,1.5081,0;;-1.7383,-4.0128,0;-3.4733,-4.0101,0;-2.6065,-4.5192,0;0,1.0058,0;-1.732,-.0024,0;-2.5972,1.5016,0;-3.467,.0003,0;-5.1849,4.0144,0;4.2858,.5023,0;-2.6019,-1.5088,0;-6.074,1.5106,0;2.6938,1.3168,0;-1.7305,1.0028,0;3.2858,.5022,0;-3.4655,1.0055,0;-2.6003,-.5088,0;-.8653,-.5012,0;-2.5957,2.5016,0;-4.3353,-.4958,0;-.8715,-4.5116,0;-4.3415,-4.5062,0;-2.6081,-5.5192,0;-.8675,1.5033,0;.8677,-.9979,0;-3.8943,2.7562,0;-1.3037,-2.7577,0;-3.904,-2.7536,0;.868,2.0137,0;-6.4947,2.7689,0;-5.2035,.5093,0;2.8483,-.7881,0;-4.6849,4.0115,0;-5.6849,4.0174,0;-5.182,4.5144,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;-3.1019,-1.508,0;-2.1019,-1.5096,0;-.8646,-1.0012,0;

Duplicates CHEMBL5187177

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187177.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187177.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187177.sdf

Formula	C₂₄H₁₇ClF₃N₇O₂
MW	527.9
InChIKey	FTIFIZZEWIBTMR-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	5
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	3.23
logP	3.9199
PSA	99.63
MR	131.585
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.26093
PM7_Total_Energy_ev	-6732.79446
PM7_Electronic_Energy_ev	-56899.48787
PM7_Dipole_Debye	3.85574
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.865
PM7_LUMO_Energy_ev	-1.214
PM7_COSMO_Area_square_ang	468.71
PM7_COSMO_Volue_cubic_ang	551.16
PM7_Electron_Affinity_ev	1.214
PM7_Ionization_Energy_ev	8.865
PM7_Energy_Gap_ev	7.651
PM7_Global_Hardness_ev	3.8255
PM7_Global_Softness_ev	0.26140373807345446
PM7_Chemical_Potential_ev	-5.0395
PM7_Electronigativity_ev	5.0395
PM7_Back_Donation_Energy_ev	-0.956375
PM7_Electrophilicity_ev	3.3193778917788523
OPENEYE_Name	6-[(6-chloro-2-methyl-indazol-5-yl)amino]-3-(5-methyl-3-pyridyl)-1-[(3,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione
SMILES	c1c2cn(nc2cc(c1Nc3nc(=O)n(c(=O)n3Cc4cc(c(c(c4)F)F)F)c5cc(cnc5)C)Cl)C
Canonical_SMILES	Cc1cncc(c1)n1c(=O)nc(n(c1=O)Cc1cc(F)c(c(c1)F)F)Nc1cc2cn(nc2cc1Cl)C
InChI	1/C24H17ClF3N7O2/c1-12-3-15(9-29-8-12)35-23(36)31-22(30-20-6-14-11-33(2)32-19(14)7-16(20)25)34(24(35)37)10-13-4-17(26)21(28)18(27)5-13/h3-9,11H,10H2,1-2H3,(H,30,31,36)/f/h30H
InChI_3D	1S/C24H17ClF3N7O2/c1-12-3-15(9-29-8-12)35-23(36)31-22(30-20-6-14-11-33(2)32-19(14)7-16(20)25)34(24(35)37)10-13-4-17(26)21(28)18(27)5-13/h3-9,11H,10H2,1-2H3,(H,30,31,36)
AuxInfo	1/1/N:22,23,2,3,4,1,5,6,7,24,8,10,11,9,13,18,15,16,12,14,17,19,20,21,37,34,35,36,25,31,27,26,28,30,29,32,33/E:(4,5)(17,18)(26,27)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFFFClHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1d8;d2s6;d3s4;s5s9;s2d7;d1;s3;d4;d15s16;d5s14;;;;s10;;s11;d6s7;d12;d19s20;s8s23s26;s13s20s21;s19s21s24;s14s19;d20;d21;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s22;s22;s22;s23;s23;s23;s24;s24;s31;/rC:.868,-.4979,0;-4.3285,2.5081,0;-1.7367,-3.0076,0;-3.4717,-3.0049,0;.868,1.5137,0;-6.0636,2.5157,0;-5.2028,1.0093,0;2.6938,-.3126,0;1.736,-.0013,0;-5.1908,3.0145,0;-2.6034,-2.5088,0;1.736,1.0058,0;-4.33,1.5081,0;;-1.7383,-4.0128,0;-3.4733,-4.0101,0;-2.6065,-4.5192,0;0,1.0058,0;-1.732,-.0024,0;-2.5972,1.5016,0;-3.467,.0003,0;-5.1849,4.0144,0;4.2858,.5023,0;-2.6019,-1.5088,0;-6.074,1.5106,0;2.6938,1.3168,0;-1.7305,1.0028,0;3.2858,.5022,0;-3.4655,1.0055,0;-2.6003,-.5088,0;-.8653,-.5012,0;-2.5957,2.5016,0;-4.3353,-.4958,0;-.8715,-4.5116,0;-4.3415,-4.5062,0;-2.6081,-5.5192,0;-.8675,1.5033,0;.8677,-.9979,0;-3.8943,2.7562,0;-1.3037,-2.7577,0;-3.904,-2.7536,0;.868,2.0137,0;-6.4947,2.7689,0;-5.2035,.5093,0;2.8483,-.7881,0;-4.6849,4.0115,0;-5.6849,4.0174,0;-5.182,4.5144,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;-3.1019,-1.508,0;-2.1019,-1.5096,0;-.8646,-1.0012,0;
Duplicates	CHEMBL5187177
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187177.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187177.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187177.sdf