CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188425 (2530400)

Formula C₂₁H₂₉ClN₆O₃

MW 448.95

InChIKey ALSIORZWSDEYHT-ORKIEBPJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 61

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.75

logP 4.6143

PSA 118.13

MR 122.585

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.20182

PM7_Total_Energy_ev -5241.70326

PM7_Electronic_Energy_ev -48091.40781

PM7_Dipole_Debye 6.21881

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.535

PM7_LUMO_Energy_ev -0.745

PM7_COSMO_Area_square_ang 443.36

PM7_COSMO_Volue_cubic_ang 548.82

PM7_Electron_Affinity_ev 0.745

PM7_Ionization_Energy_ev 8.535

PM7_Energy_Gap_ev 7.79

PM7_Global_Hardness_ev 3.895

PM7_Global_Softness_ev 0.25673940949935814

PM7_Chemical_Potential_ev -4.64

PM7_Electronigativity_ev 4.64

PM7_Back_Donation_Energy_ev -0.97375

PM7_Electrophilicity_ev 2.7637483953786908

OPENEYE_Name ~{tert}-butyl (2~{S})-2-[[4-(4-acetamidoanilino)-6-chloro-1,3,5-triazin-2-yl]amino]-4-methyl-pentanoate

SMILES c1cc(ccc1Nc2nc(nc(n2)Cl)NC(C(=O)OC(C)(C)C)CC(C)C)NC(=O)C

Canonical_SMILES CC(C[C@@H](C(=O)OC(C)(C)C)Nc1nc(Nc2ccc(cc2)NC(=O)C)nc(n1)Cl)C

InChI 1/C21H29ClN6O3/c1-12(2)11-16(17(30)31-21(4,5)6)25-20-27-18(22)26-19(28-20)24-15-9-7-14(8-10-15)23-13(3)29/h7-10,12,16H,11H2,1-6H3,(H,23,29)(H2,24,25,26,27,28)/f/h23-25H

InChI_3D 1S/C21H29ClN6O3/c1-12(2)11-16(17(30)31-21(4,5)6)25-20-27-18(22)26-19(28-20)24-15-9-7-14(8-10-15)23-13(3)29/h7-10,12,16H,11H2,1-6H3,(H,23,29)(H2,24,25,26,27,28)/t16-/m0/s1

AuxInfo 1/1/N:13,14,12,15,16,17,3,4,1,2,18,20,10,6,5,19,11,9,7,8,21,31,26,25,27,23,24,22,28,29,30/E:(1,2)(4,5,6)(7,8)(9,10)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s10;;;;;;;s11s18;s13s14s18;s15s16s17;d7s8;s7d9;d8s9;s5s7;s6s10;s8s19;d10;d11;s11s21;s9;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s20;s25;s26;s27;/rC:-3.2465,.1179,0;-2.3746,-1.382,0;-4.1156,-.3872,0;-3.2436,-1.8872,0;-2.3805,-.382,0;-4.1185,-1.3924,0;;.8675,-1.5027,0;1.735,0,0;-5.8506,-1.3975,0;1.2335,-3.8687,0;-6.7151,-1.9,0;3.5996,-1.7706,0;3.9656,-3.1367,0;-.7665,-5.6008,0;-1.1325,-4.2348,0;.5996,-5.2348,0;2.2335,-2.1367,0;1.7335,-3.0027,0;3.0996,-2.6367,0;-.2665,-4.7348,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;-4.9831,-1.8949,0;.8675,-2.5027,0;-5.8535,-.3975,0;1.7335,-4.7348,0;.2335,-3.8687,0;2.6025,.4974,0;-3.2473,.6179,0;-1.9405,-1.6301,0;-4.5486,-.1372,0;-3.2407,-2.3872,0;-6.9664,-1.4677,0;-6.4638,-2.3323,0;-7.1474,-2.1513,0;4.0326,-2.0206,0;3.8496,-1.3376,0;3.1665,-1.5206,0;4.2156,-2.7037,0;3.7156,-3.5697,0;4.3986,-3.3867,0;-.3335,-5.8508,0;-1.1995,-5.3508,0;-1.0165,-6.0338,0;-.8825,-3.8017,0;-1.3825,-4.6678,0;-1.5655,-3.9848,0;.3496,-5.6678,0;.8496,-4.8017,0;1.0326,-5.4848,0;1.8005,-1.8867,0;2.4835,-1.7037,0;2.1665,-3.2527,0;2.8496,-3.0697,0;-.869,.9974,0;-4.9816,-2.3949,0;.4345,-2.7527,0;

Duplicates CHEMBL5188425

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188425.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188425.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188425.sdf

Formula	C₂₁H₂₉ClN₆O₃
MW	448.95
InChIKey	ALSIORZWSDEYHT-ORKIEBPJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	61
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.75
logP	4.6143
PSA	118.13
MR	122.585
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.20182
PM7_Total_Energy_ev	-5241.70326
PM7_Electronic_Energy_ev	-48091.40781
PM7_Dipole_Debye	6.21881
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.535
PM7_LUMO_Energy_ev	-0.745
PM7_COSMO_Area_square_ang	443.36
PM7_COSMO_Volue_cubic_ang	548.82
PM7_Electron_Affinity_ev	0.745
PM7_Ionization_Energy_ev	8.535
PM7_Energy_Gap_ev	7.79
PM7_Global_Hardness_ev	3.895
PM7_Global_Softness_ev	0.25673940949935814
PM7_Chemical_Potential_ev	-4.64
PM7_Electronigativity_ev	4.64
PM7_Back_Donation_Energy_ev	-0.97375
PM7_Electrophilicity_ev	2.7637483953786908
OPENEYE_Name	~{tert}-butyl (2~{S})-2-[[4-(4-acetamidoanilino)-6-chloro-1,3,5-triazin-2-yl]amino]-4-methyl-pentanoate
SMILES	c1cc(ccc1Nc2nc(nc(n2)Cl)NC(C(=O)OC(C)(C)C)CC(C)C)NC(=O)C
Canonical_SMILES	CC(C[C@@H](C(=O)OC(C)(C)C)Nc1nc(Nc2ccc(cc2)NC(=O)C)nc(n1)Cl)C
InChI	1/C21H29ClN6O3/c1-12(2)11-16(17(30)31-21(4,5)6)25-20-27-18(22)26-19(28-20)24-15-9-7-14(8-10-15)23-13(3)29/h7-10,12,16H,11H2,1-6H3,(H,23,29)(H2,24,25,26,27,28)/f/h23-25H
InChI_3D	1S/C21H29ClN6O3/c1-12(2)11-16(17(30)31-21(4,5)6)25-20-27-18(22)26-19(28-20)24-15-9-7-14(8-10-15)23-13(3)29/h7-10,12,16H,11H2,1-6H3,(H,23,29)(H2,24,25,26,27,28)/t16-/m0/s1
AuxInfo	1/1/N:13,14,12,15,16,17,3,4,1,2,18,20,10,6,5,19,11,9,7,8,21,31,26,25,27,23,24,22,28,29,30/E:(1,2)(4,5,6)(7,8)(9,10)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s10;;;;;;;s11s18;s13s14s18;s15s16s17;d7s8;s7d9;d8s9;s5s7;s6s10;s8s19;d10;d11;s11s21;s9;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s20;s25;s26;s27;/rC:-3.2465,.1179,0;-2.3746,-1.382,0;-4.1156,-.3872,0;-3.2436,-1.8872,0;-2.3805,-.382,0;-4.1185,-1.3924,0;;.8675,-1.5027,0;1.735,0,0;-5.8506,-1.3975,0;1.2335,-3.8687,0;-6.7151,-1.9,0;3.5996,-1.7706,0;3.9656,-3.1367,0;-.7665,-5.6008,0;-1.1325,-4.2348,0;.5996,-5.2348,0;2.2335,-2.1367,0;1.7335,-3.0027,0;3.0996,-2.6367,0;-.2665,-4.7348,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;-4.9831,-1.8949,0;.8675,-2.5027,0;-5.8535,-.3975,0;1.7335,-4.7348,0;.2335,-3.8687,0;2.6025,.4974,0;-3.2473,.6179,0;-1.9405,-1.6301,0;-4.5486,-.1372,0;-3.2407,-2.3872,0;-6.9664,-1.4677,0;-6.4638,-2.3323,0;-7.1474,-2.1513,0;4.0326,-2.0206,0;3.8496,-1.3376,0;3.1665,-1.5206,0;4.2156,-2.7037,0;3.7156,-3.5697,0;4.3986,-3.3867,0;-.3335,-5.8508,0;-1.1995,-5.3508,0;-1.0165,-6.0338,0;-.8825,-3.8017,0;-1.3825,-4.6678,0;-1.5655,-3.9848,0;.3496,-5.6678,0;.8496,-4.8017,0;1.0326,-5.4848,0;1.8005,-1.8867,0;2.4835,-1.7037,0;2.1665,-3.2527,0;2.8496,-3.0697,0;-.869,.9974,0;-4.9816,-2.3949,0;.4345,-2.7527,0;
Duplicates	CHEMBL5188425
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188425.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188425.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188425.sdf