CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197155 (2540005)

Formula C₂₆H₁₇ClF₃N₇O₃S

MW 599.98

InChIKey WIAUEGRDSIECQN-WUSLAWIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.51

logP 4.1786

PSA 147.84

MR 149.239

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.21852

PM7_Total_Energy_ev -7450.5179

PM7_Electronic_Energy_ev -66856.60785

PM7_Dipole_Debye 3.57786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.836

PM7_LUMO_Energy_ev -1.179

PM7_COSMO_Area_square_ang 507.94

PM7_COSMO_Volue_cubic_ang 621.87

PM7_Electron_Affinity_ev 1.179

PM7_Ionization_Energy_ev 8.836

PM7_Energy_Gap_ev 7.657

PM7_Global_Hardness_ev 3.8285

PM7_Global_Softness_ev 0.26119890296460757

PM7_Chemical_Potential_ev -5.0075

PM7_Electronigativity_ev 5.0075

PM7_Back_Donation_Energy_ev -0.957125

PM7_Electrophilicity_ev 3.274788592137913

OPENEYE_Name 6-[(6-chloro-2-methyl-indazol-5-yl)amino]-3-[(6-oxo-7~{H}-thieno[2,3-b]pyridin-5-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione

SMILES c1csc2c1cc(c(=O)[nH]2)Cn3c(=O)nc(n(c3=O)Cc4cc(c(c(c4)F)F)F)Nc5cc6cn(nc6cc5Cl)C

Canonical_SMILES Cn1cc2c(n1)cc(c(c2)Nc1nc(=O)n(c(=O)n1Cc1cc(F)c(c(c1)F)F)Cc1cc2ccsc2[nH]c1=O)Cl

InChI 1/C26H17ClF3N7O3S/c1-35-10-14-7-20(16(27)8-19(14)34-35)31-24-33-25(39)37(11-15-6-13-2-3-41-23(13)32-22(15)38)26(40)36(24)9-12-4-17(28)21(30)18(29)5-12/h2-8,10H,9,11H2,1H3,(H,32,38)(H,31,33,39)/f/h31-32H

InChI_3D 1S/C26H17ClF3N7O3S/c1-35-10-14-7-20(16(27)8-19(14)34-35)31-24-33-25(39)37(11-15-6-13-2-3-41-23(13)32-22(15)38)26(40)36(24)9-12-4-17(28)21(30)18(29)5-12/h2-8,10H,9,11H2,1H3,(H,32,38)(H,31,33,39)

AuxInfo 1/1/N:24,1,7,3,4,18,2,5,25,6,26,10,9,8,19,16,13,14,11,12,15,20,17,21,22,23,41,37,38,39,33,30,28,27,29,31,32,34,35,36,40/E:(4,5)(17,18)(28,29)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOFFFSClHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2d6;s1;d3s4;s5s8;d2;s3;d4;d13s14;d5s12;d9;s9;d18;s19;;;;;s10;s19;d11;d21s22;s6s24s27;s17s20;s21s23s25;s22s23s26;s12s21;d20;d22;d23;s13;s14;s15;s7s17;s16;s1;s2;s3;s4;s5;s6;s7;s18;s24;s24;s24;s25;s25;s26;s26;s30;s33;/rC:2.6938,-.3125,0;-5.1859,-4.0191,0;-6.0726,-.5124,0;-5.2095,.9926,0;-3.4394,-5.0172,0;-5.9309,-5.6963,0;3.2858,.5023,0;-5.1854,-5.0191,0;1.736,-.0012,0;-5.2095,-.0074,0;-4.311,-5.5188,0;-4.323,-3.5125,0;-6.9446,-.0124,0;-6.0815,1.4927,0;-6.9535,.9928,0;-3.4497,-4.0115,0;1.736,1.0058,0;.868,-.4978,0;;0,1.0058,0;-3.4657,-2.0075,0;-1.7306,-2.0025,0;-2.6026,-.5024,0;-6.0133,-7.4828,0;-4.342,-.5049,0;-.8653,-.5013,0;-4.5162,-6.5047,0;-2.5937,-2.5076,0;-5.5172,-6.6145,0;.868,1.5138,0;-3.4746,-1.0024,0;-1.7306,-1.0025,0;-4.3288,-2.5125,0;-.8675,1.5032,0;-.8631,-2.5,0;-2.6025,.4976,0;-7.8077,-.5174,0;-6.0814,2.4927,0;-7.8209,1.4902,0;2.6938,1.3169,0;-2.5874,-3.5052,0;2.8483,-.788,0;-5.6199,-3.7708,0;-6.0705,-1.0124,0;-4.7769,1.2433,0;-3.0053,-5.2652,0;-6.4204,-5.5945,0;3.7858,.5023,0;.8677,-.9978,0;-5.5791,-7.7309,0;-6.4474,-7.2348,0;-6.2613,-7.917,0;-4.0933,-.0712,0;-4.5908,-.9386,0;-.6147,-.9339,0;-1.1159,-.0686,0;.868,2.0138,0;-4.7633,-2.2651,0;

Duplicates CHEMBL5197155

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197155.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197155.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197155.sdf

Formula	C₂₆H₁₇ClF₃N₇O₃S
MW	599.98
InChIKey	WIAUEGRDSIECQN-WUSLAWIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.51
logP	4.1786
PSA	147.84
MR	149.239
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.21852
PM7_Total_Energy_ev	-7450.5179
PM7_Electronic_Energy_ev	-66856.60785
PM7_Dipole_Debye	3.57786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.836
PM7_LUMO_Energy_ev	-1.179
PM7_COSMO_Area_square_ang	507.94
PM7_COSMO_Volue_cubic_ang	621.87
PM7_Electron_Affinity_ev	1.179
PM7_Ionization_Energy_ev	8.836
PM7_Energy_Gap_ev	7.657
PM7_Global_Hardness_ev	3.8285
PM7_Global_Softness_ev	0.26119890296460757
PM7_Chemical_Potential_ev	-5.0075
PM7_Electronigativity_ev	5.0075
PM7_Back_Donation_Energy_ev	-0.957125
PM7_Electrophilicity_ev	3.274788592137913
OPENEYE_Name	6-[(6-chloro-2-methyl-indazol-5-yl)amino]-3-[(6-oxo-7~{H}-thieno[2,3-b]pyridin-5-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione
SMILES	c1csc2c1cc(c(=O)[nH]2)Cn3c(=O)nc(n(c3=O)Cc4cc(c(c(c4)F)F)F)Nc5cc6cn(nc6cc5Cl)C
Canonical_SMILES	Cn1cc2c(n1)cc(c(c2)Nc1nc(=O)n(c(=O)n1Cc1cc(F)c(c(c1)F)F)Cc1cc2ccsc2[nH]c1=O)Cl
InChI	1/C26H17ClF3N7O3S/c1-35-10-14-7-20(16(27)8-19(14)34-35)31-24-33-25(39)37(11-15-6-13-2-3-41-23(13)32-22(15)38)26(40)36(24)9-12-4-17(28)21(30)18(29)5-12/h2-8,10H,9,11H2,1H3,(H,32,38)(H,31,33,39)/f/h31-32H
InChI_3D	1S/C26H17ClF3N7O3S/c1-35-10-14-7-20(16(27)8-19(14)34-35)31-24-33-25(39)37(11-15-6-13-2-3-41-23(13)32-22(15)38)26(40)36(24)9-12-4-17(28)21(30)18(29)5-12/h2-8,10H,9,11H2,1H3,(H,32,38)(H,31,33,39)
AuxInfo	1/1/N:24,1,7,3,4,18,2,5,25,6,26,10,9,8,19,16,13,14,11,12,15,20,17,21,22,23,41,37,38,39,33,30,28,27,29,31,32,34,35,36,40/E:(4,5)(17,18)(28,29)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOFFFSClHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2d6;s1;d3s4;s5s8;d2;s3;d4;d13s14;d5s12;d9;s9;d18;s19;;;;;s10;s19;d11;d21s22;s6s24s27;s17s20;s21s23s25;s22s23s26;s12s21;d20;d22;d23;s13;s14;s15;s7s17;s16;s1;s2;s3;s4;s5;s6;s7;s18;s24;s24;s24;s25;s25;s26;s26;s30;s33;/rC:2.6938,-.3125,0;-5.1859,-4.0191,0;-6.0726,-.5124,0;-5.2095,.9926,0;-3.4394,-5.0172,0;-5.9309,-5.6963,0;3.2858,.5023,0;-5.1854,-5.0191,0;1.736,-.0012,0;-5.2095,-.0074,0;-4.311,-5.5188,0;-4.323,-3.5125,0;-6.9446,-.0124,0;-6.0815,1.4927,0;-6.9535,.9928,0;-3.4497,-4.0115,0;1.736,1.0058,0;.868,-.4978,0;;0,1.0058,0;-3.4657,-2.0075,0;-1.7306,-2.0025,0;-2.6026,-.5024,0;-6.0133,-7.4828,0;-4.342,-.5049,0;-.8653,-.5013,0;-4.5162,-6.5047,0;-2.5937,-2.5076,0;-5.5172,-6.6145,0;.868,1.5138,0;-3.4746,-1.0024,0;-1.7306,-1.0025,0;-4.3288,-2.5125,0;-.8675,1.5032,0;-.8631,-2.5,0;-2.6025,.4976,0;-7.8077,-.5174,0;-6.0814,2.4927,0;-7.8209,1.4902,0;2.6938,1.3169,0;-2.5874,-3.5052,0;2.8483,-.788,0;-5.6199,-3.7708,0;-6.0705,-1.0124,0;-4.7769,1.2433,0;-3.0053,-5.2652,0;-6.4204,-5.5945,0;3.7858,.5023,0;.8677,-.9978,0;-5.5791,-7.7309,0;-6.4474,-7.2348,0;-6.2613,-7.917,0;-4.0933,-.0712,0;-4.5908,-.9386,0;-.6147,-.9339,0;-1.1159,-.0686,0;.868,2.0138,0;-4.7633,-2.2651,0;
Duplicates	CHEMBL5197155
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197155.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197155.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197155.sdf