CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195764 (2538494)

Formula C₂₆H₂₀ClFN₈O₂

MW 530.95

InChIKey RSRZUZBVBZKEKS-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.02

logP 3.82178

PSA 123.42

MR 141.35

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.47216

PM7_Total_Energy_ev -6273.68933

PM7_Electronic_Energy_ev -57402.77771

PM7_Dipole_Debye 10.43985

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.854

PM7_LUMO_Energy_ev -1.207

PM7_COSMO_Area_square_ang 491.01

PM7_COSMO_Volue_cubic_ang 582.23

PM7_Electron_Affinity_ev 1.207

PM7_Ionization_Energy_ev 8.854

PM7_Energy_Gap_ev 7.647

PM7_Global_Hardness_ev 3.8235

PM7_Global_Softness_ev 0.2615404733882568

PM7_Chemical_Potential_ev -5.0305

PM7_Electronigativity_ev 5.0305

PM7_Back_Donation_Energy_ev -0.955875

PM7_Electrophilicity_ev 3.309262488557604

OPENEYE_Name 5-[[6-[(6-chloro-2-methyl-indazol-5-yl)amino]-3-(5-methyl-3-pyridyl)-2,4-dioxo-1,3,5-triazin-1-yl]methyl]-2-fluoro-4-methyl-benzonitrile

SMILES C(#N)c1cc(c(cc1F)C)Cn2c(nc(=O)n(c2=O)c3cc(cnc3)C)Nc4cc5cn(nc5cc4Cl)C

Canonical_SMILES N#Cc1cc(Cn2c(Nc3cc4cn(nc4cc3Cl)C)nc(=O)n(c2=O)c2cncc(c2)C)c(cc1F)C

InChI 1/C26H20ClFN8O2/c1-14-4-19(11-30-10-14)36-25(37)32-24(31-23-7-18-12-34(3)33-22(18)8-20(23)27)35(26(36)38)13-17-6-16(9-29)21(28)5-15(17)2/h4-8,10-12H,13H2,1-3H3,(H,31,32,37)/f/h31H

InChI_3D 1S/C26H20ClFN8O2/c1-14-4-19(11-30-10-14)36-25(37)32-24(31-23-7-18-12-34(3)33-22(18)8-20(23)27)35(26(36)38)13-17-6-16(9-29)21(28)5-15(17)2/h4-8,10-12H,13H2,1-3H3,(H,31,32,37)

AuxInfo 1/1/N:23,24,25,4,5,2,3,6,1,7,8,9,26,13,14,10,12,11,16,19,18,15,17,20,21,22,38,37,27,28,34,30,29,31,33,32,35,36/F:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOFClHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1d2;s3d9;s2;d4s7;s5d12;s6s11;s4d8;d3;d5s10;d6s17;;;;s13;s14;;s12;t1;d7s8;d15;d20s21;s9s25s29;s16s21s22;s20s22s26;s17s20;d21;d22;s18;s19;s2;s3;s4;s5;s6;s7;s8;s9;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s34;/rC:-.8715,-4.5116,0;-1.7367,-3.0076,0;.868,-.4979,0;-4.3285,2.5081,0;-3.4733,-4.0101,0;.868,1.5137,0;-6.0636,2.5157,0;-5.2028,1.0093,0;2.6938,-.3126,0;-1.7383,-4.0128,0;1.736,-.0013,0;-2.6034,-2.5088,0;-5.1908,3.0145,0;-3.4717,-3.0049,0;1.736,1.0058,0;-4.33,1.5081,0;;-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;-4.3362,-2.5023,0;4.2858,.5023,0;-2.6019,-1.5088,0;-.0048,-5.0104,0;-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;-2.6081,-5.5192,0;-.8675,1.5033,0;-1.3037,-2.7577,0;.8677,-.9979,0;-3.8943,2.7562,0;-3.9074,-4.2582,0;.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;-4.5875,-2.9346,0;-4.0849,-2.0701,0;-4.7685,-2.251,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;-2.1019,-1.5096,0;-3.1019,-1.508,0;-.8646,-1.0012,0;

Duplicates CHEMBL5195764

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195764.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195764.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195764.sdf

Formula	C₂₆H₂₀ClFN₈O₂
MW	530.95
InChIKey	RSRZUZBVBZKEKS-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.02
logP	3.82178
PSA	123.42
MR	141.35
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.47216
PM7_Total_Energy_ev	-6273.68933
PM7_Electronic_Energy_ev	-57402.77771
PM7_Dipole_Debye	10.43985
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.854
PM7_LUMO_Energy_ev	-1.207
PM7_COSMO_Area_square_ang	491.01
PM7_COSMO_Volue_cubic_ang	582.23
PM7_Electron_Affinity_ev	1.207
PM7_Ionization_Energy_ev	8.854
PM7_Energy_Gap_ev	7.647
PM7_Global_Hardness_ev	3.8235
PM7_Global_Softness_ev	0.2615404733882568
PM7_Chemical_Potential_ev	-5.0305
PM7_Electronigativity_ev	5.0305
PM7_Back_Donation_Energy_ev	-0.955875
PM7_Electrophilicity_ev	3.309262488557604
OPENEYE_Name	5-[[6-[(6-chloro-2-methyl-indazol-5-yl)amino]-3-(5-methyl-3-pyridyl)-2,4-dioxo-1,3,5-triazin-1-yl]methyl]-2-fluoro-4-methyl-benzonitrile
SMILES	C(#N)c1cc(c(cc1F)C)Cn2c(nc(=O)n(c2=O)c3cc(cnc3)C)Nc4cc5cn(nc5cc4Cl)C
Canonical_SMILES	N#Cc1cc(Cn2c(Nc3cc4cn(nc4cc3Cl)C)nc(=O)n(c2=O)c2cncc(c2)C)c(cc1F)C
InChI	1/C26H20ClFN8O2/c1-14-4-19(11-30-10-14)36-25(37)32-24(31-23-7-18-12-34(3)33-22(18)8-20(23)27)35(26(36)38)13-17-6-16(9-29)21(28)5-15(17)2/h4-8,10-12H,13H2,1-3H3,(H,31,32,37)/f/h31H
InChI_3D	1S/C26H20ClFN8O2/c1-14-4-19(11-30-10-14)36-25(37)32-24(31-23-7-18-12-34(3)33-22(18)8-20(23)27)35(26(36)38)13-17-6-16(9-29)21(28)5-15(17)2/h4-8,10-12H,13H2,1-3H3,(H,31,32,37)
AuxInfo	1/1/N:23,24,25,4,5,2,3,6,1,7,8,9,26,13,14,10,12,11,16,19,18,15,17,20,21,22,38,37,27,28,34,30,29,31,33,32,35,36/F:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOFClHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1d2;s3d9;s2;d4s7;s5d12;s6s11;s4d8;d3;d5s10;d6s17;;;;s13;s14;;s12;t1;d7s8;d15;d20s21;s9s25s29;s16s21s22;s20s22s26;s17s20;d21;d22;s18;s19;s2;s3;s4;s5;s6;s7;s8;s9;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s34;/rC:-.8715,-4.5116,0;-1.7367,-3.0076,0;.868,-.4979,0;-4.3285,2.5081,0;-3.4733,-4.0101,0;.868,1.5137,0;-6.0636,2.5157,0;-5.2028,1.0093,0;2.6938,-.3126,0;-1.7383,-4.0128,0;1.736,-.0013,0;-2.6034,-2.5088,0;-5.1908,3.0145,0;-3.4717,-3.0049,0;1.736,1.0058,0;-4.33,1.5081,0;;-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;-4.3362,-2.5023,0;4.2858,.5023,0;-2.6019,-1.5088,0;-.0048,-5.0104,0;-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;-2.6081,-5.5192,0;-.8675,1.5033,0;-1.3037,-2.7577,0;.8677,-.9979,0;-3.8943,2.7562,0;-3.9074,-4.2582,0;.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;-4.5875,-2.9346,0;-4.0849,-2.0701,0;-4.7685,-2.251,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;-2.1019,-1.5096,0;-3.1019,-1.508,0;-.8646,-1.0012,0;
Duplicates	CHEMBL5195764
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195764.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195764.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195764.sdf