CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188525 (2530510)

Formula C₂₄H₁₄ClF₆N₇O₂

MW 581.87

InChIKey UHJXUMSKNCQEOZ-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 40

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 3.83

logP 4.6303

PSA 99.63

MR 131.621

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.3681

PM7_Total_Energy_ev -8089.66547

PM7_Electronic_Energy_ev -65989.72416

PM7_Dipole_Debye 7.50216

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.004

PM7_LUMO_Energy_ev -1.366

PM7_COSMO_Area_square_ang 488.28

PM7_COSMO_Volue_cubic_ang 577.77

PM7_Electron_Affinity_ev 1.366

PM7_Ionization_Energy_ev 9.004

PM7_Energy_Gap_ev 7.638

PM7_Global_Hardness_ev 3.819

PM7_Global_Softness_ev 0.26184865147944486

PM7_Chemical_Potential_ev -5.185

PM7_Electronigativity_ev 5.185

PM7_Back_Donation_Energy_ev -0.95475

PM7_Electrophilicity_ev 3.5197990311599896

OPENEYE_Name 6-[(6-chloro-2-methyl-indazol-5-yl)amino]-3-[5-(trifluoromethyl)-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(F)(F)F)Cl)C

Canonical_SMILES Cn1cc2c(n1)cc(c(c2)Nc1nc(=O)n(c(=O)n1Cc1cc(F)c(c(c1)F)F)c1cncc(c1)C(F)(F)F)Cl

InChI 1/C24H14ClF6N7O2/c1-36-10-12-4-19(15(25)6-18(12)35-36)33-21-34-22(39)38(14-5-13(7-32-8-14)24(29,30)31)23(40)37(21)9-11-2-16(26)20(28)17(27)3-11/h2-8,10H,9H2,1H3,(H,33,34,39)/f/h33H

InChI_3D 1S/C24H14ClF6N7O2/c1-36-10-12-4-19(15(25)6-18(12)35-36)33-21-34-22(39)38(14-5-13(7-32-8-14)24(29,30)31)23(40)37(21)9-11-2-16(26)20(28)17(27)3-11/h2-8,10H,9H2,1H3,(H,33,34,39)

AuxInfo 1/1/N:22,3,4,1,2,5,6,7,23,8,11,9,10,13,18,15,16,12,14,17,19,20,21,24,40,34,35,36,37,38,39,25,31,27,26,28,30,29,32,33/E:(2,3)(16,17)(26,27)(29,30,31)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFFFFFFClHHHHHHHHHHHHHH/rB:;;;;;;;s1d8;d2s6;d3s4;s5s9;s2d7;d1;s3;d4;d15s16;d5s14;;;;;s11;s10;d6s7;d12;d19s20;s8s22s26;s13s20s21;s19s21s23;s14s19;d20;d21;s15;s16;s17;s24;s24;s24;s18;s1;s2;s3;s4;s5;s6;s7;s8;s22;s22;s22;s23;s23;s31;/rC:.868,-.4979,0;-5.1983,1.0119,0;-1.7367,-3.0076,0;-3.4717,-3.0049,0;.868,1.5137,0;-6.0635,2.5159,0;-4.3285,2.5133,0;2.6938,-.3126,0;1.736,-.0013,0;-6.065,1.5107,0;-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;4.2858,.5023,0;-2.6019,-1.5088,0;-6.9311,1.0108,0;-5.1952,3.0223,0;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;-6.4312,.1447,0;-7.431,1.8769,0;-7.7972,.5109,0;-.8675,1.5033,0;.8677,-.9979,0;-5.1991,.5119,0;-1.3037,-2.7577,0;-3.904,-2.7536,0;.868,2.0137,0;-6.4968,2.7653,0;-3.8943,2.7613,0;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;-.8646,-1.0012,0;

Duplicates CHEMBL5188525

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188525.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188525.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188525.sdf

Formula	C₂₄H₁₄ClF₆N₇O₂
MW	581.87
InChIKey	UHJXUMSKNCQEOZ-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	40
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	3.83
logP	4.6303
PSA	99.63
MR	131.621
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.3681
PM7_Total_Energy_ev	-8089.66547
PM7_Electronic_Energy_ev	-65989.72416
PM7_Dipole_Debye	7.50216
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.004
PM7_LUMO_Energy_ev	-1.366
PM7_COSMO_Area_square_ang	488.28
PM7_COSMO_Volue_cubic_ang	577.77
PM7_Electron_Affinity_ev	1.366
PM7_Ionization_Energy_ev	9.004
PM7_Energy_Gap_ev	7.638
PM7_Global_Hardness_ev	3.819
PM7_Global_Softness_ev	0.26184865147944486
PM7_Chemical_Potential_ev	-5.185
PM7_Electronigativity_ev	5.185
PM7_Back_Donation_Energy_ev	-0.95475
PM7_Electrophilicity_ev	3.5197990311599896
OPENEYE_Name	6-[(6-chloro-2-methyl-indazol-5-yl)amino]-3-[5-(trifluoromethyl)-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(F)(F)F)Cl)C
Canonical_SMILES	Cn1cc2c(n1)cc(c(c2)Nc1nc(=O)n(c(=O)n1Cc1cc(F)c(c(c1)F)F)c1cncc(c1)C(F)(F)F)Cl
InChI	1/C24H14ClF6N7O2/c1-36-10-12-4-19(15(25)6-18(12)35-36)33-21-34-22(39)38(14-5-13(7-32-8-14)24(29,30)31)23(40)37(21)9-11-2-16(26)20(28)17(27)3-11/h2-8,10H,9H2,1H3,(H,33,34,39)/f/h33H
InChI_3D	1S/C24H14ClF6N7O2/c1-36-10-12-4-19(15(25)6-18(12)35-36)33-21-34-22(39)38(14-5-13(7-32-8-14)24(29,30)31)23(40)37(21)9-11-2-16(26)20(28)17(27)3-11/h2-8,10H,9H2,1H3,(H,33,34,39)
AuxInfo	1/1/N:22,3,4,1,2,5,6,7,23,8,11,9,10,13,18,15,16,12,14,17,19,20,21,24,40,34,35,36,37,38,39,25,31,27,26,28,30,29,32,33/E:(2,3)(16,17)(26,27)(29,30,31)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFFFFFFClHHHHHHHHHHHHHH/rB:;;;;;;;s1d8;d2s6;d3s4;s5s9;s2d7;d1;s3;d4;d15s16;d5s14;;;;;s11;s10;d6s7;d12;d19s20;s8s22s26;s13s20s21;s19s21s23;s14s19;d20;d21;s15;s16;s17;s24;s24;s24;s18;s1;s2;s3;s4;s5;s6;s7;s8;s22;s22;s22;s23;s23;s31;/rC:.868,-.4979,0;-5.1983,1.0119,0;-1.7367,-3.0076,0;-3.4717,-3.0049,0;.868,1.5137,0;-6.0635,2.5159,0;-4.3285,2.5133,0;2.6938,-.3126,0;1.736,-.0013,0;-6.065,1.5107,0;-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;4.2858,.5023,0;-2.6019,-1.5088,0;-6.9311,1.0108,0;-5.1952,3.0223,0;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;-6.4312,.1447,0;-7.431,1.8769,0;-7.7972,.5109,0;-.8675,1.5033,0;.8677,-.9979,0;-5.1991,.5119,0;-1.3037,-2.7577,0;-3.904,-2.7536,0;.868,2.0137,0;-6.4968,2.7653,0;-3.8943,2.7613,0;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;-.8646,-1.0012,0;
Duplicates	CHEMBL5188525
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188525.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188525.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188525.sdf