CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104369 (4537)

Formula C₁₉H₂₆N₄O₅

MW 390.44

InChIKey ZLGVETZHLAFRFE-WAVZXACUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 3.1335

PSA 131.81

MR 105.09

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.1323

PM7_Total_Energy_ev -4905.46232

PM7_Electronic_Energy_ev -40810.96255

PM7_Dipole_Debye 4.00796

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.699

PM7_LUMO_Energy_ev -0.05

PM7_COSMO_Area_square_ang 405.27

PM7_COSMO_Volue_cubic_ang 479.25

PM7_Electron_Affinity_ev 0.05

PM7_Ionization_Energy_ev 8.699

PM7_Energy_Gap_ev 8.649

PM7_Global_Hardness_ev 4.3245

PM7_Global_Softness_ev 0.23124060585038733

PM7_Chemical_Potential_ev -4.3745

PM7_Electronigativity_ev 4.3745

PM7_Back_Donation_Energy_ev -1.081125

PM7_Electrophilicity_ev 2.212539050757313

OPENEYE_Name ethyl 4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxy-phenoxy]butanoate

SMILES c1c(cc(c(c1OC)OCCCC(=O)OCC)OC)Cc2cnc(nc2N)N

Canonical_SMILES CCOC(=O)CCCOc1c(OC)cc(cc1OC)Cc1cnc(nc1N)N

InChI 1/C19H26N4O5/c1-4-27-16(24)6-5-7-28-17-14(25-2)9-12(10-15(17)26-3)8-13-11-22-19(21)23-18(13)20/h9-11H,4-8H2,1-3H3,(H4,20,21,22,23)/f/h20-21H2

InChI_3D 1S/C19H26N4O5/c1-4-27-16(24)6-5-7-28-17-14(25-2)9-12(10-15(17)26-3)8-13-11-22-19(21)23-18(13)20/h9-11H,4-8H2,1-3H3,(H4,20,21,22,23)

AuxInfo 1/1/N:12,13,14,18,17,16,19,15,1,2,3,4,5,6,7,11,8,9,10,22,23,20,21,24,25,26,28,27/E:(2,3)(9,10)(14,15)(25,26)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;d3;s1;d2;d6s7;s5;;;;;;s4s5;s11;s16;s12;s17;s3d10;d9s10;s9;s10;d11;s6s13;s7s14;s8s19;s11s18;s1;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s22;s23;s23;/rC:-1.7264,-2.0024,0;-2.596,-.5011,0;0,1.0051,0;-1.7307,-1.0024,0;;-2.5962,-2.5062,0;-3.4658,-1.0049,0;-3.4703,-2.01,0;.8674,-.4976,0;1.7348,1.0051,0;-4.3301,-6.5112,0;-1.7328,-6.0076,0;-1.7237,-4.0025,0;-5.1978,-1.0022,0;-.8653,-.5012,0;-4.3315,-5.5112,0;-4.3329,-4.5112,0;-2.5981,-6.5088,0;-4.3343,-3.5112,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;3.2529,1.8757,0;-5.1955,-7.0124,0;-2.5919,-3.5062,0;-4.331,-.5035,0;-4.3357,-2.5112,0;-3.4634,-7.01,0;-1.2927,-2.2512,0;-2.5959,-.0011,0;-.4337,1.2538,0;-1.4822,-6.4403,0;-1.9834,-5.5749,0;-1.3001,-5.757,0;-1.4756,-3.5684,0;-1.9718,-4.4365,0;-1.2896,-4.2506,0;-4.9485,-1.4356,0;-5.4472,-.5687,0;-5.6312,-1.2515,0;-.6147,-.9339,0;-1.1159,-.0685,0;-4.8315,-5.5119,0;-3.8315,-5.5105,0;-4.8329,-4.5119,0;-3.8329,-4.5105,0;-2.8487,-6.0761,0;-2.3475,-6.9415,0;-4.8343,-3.5119,0;-3.8343,-3.5105,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.2543,2.3757,0;3.6852,1.6245,0;

Duplicates CHEMBL104369

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104369.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104369.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104369.sdf

Formula	C₁₉H₂₆N₄O₅
MW	390.44
InChIKey	ZLGVETZHLAFRFE-WAVZXACUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	3.1335
PSA	131.81
MR	105.09
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.1323
PM7_Total_Energy_ev	-4905.46232
PM7_Electronic_Energy_ev	-40810.96255
PM7_Dipole_Debye	4.00796
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.699
PM7_LUMO_Energy_ev	-0.05
PM7_COSMO_Area_square_ang	405.27
PM7_COSMO_Volue_cubic_ang	479.25
PM7_Electron_Affinity_ev	0.05
PM7_Ionization_Energy_ev	8.699
PM7_Energy_Gap_ev	8.649
PM7_Global_Hardness_ev	4.3245
PM7_Global_Softness_ev	0.23124060585038733
PM7_Chemical_Potential_ev	-4.3745
PM7_Electronigativity_ev	4.3745
PM7_Back_Donation_Energy_ev	-1.081125
PM7_Electrophilicity_ev	2.212539050757313
OPENEYE_Name	ethyl 4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxy-phenoxy]butanoate
SMILES	c1c(cc(c(c1OC)OCCCC(=O)OCC)OC)Cc2cnc(nc2N)N
Canonical_SMILES	CCOC(=O)CCCOc1c(OC)cc(cc1OC)Cc1cnc(nc1N)N
InChI	1/C19H26N4O5/c1-4-27-16(24)6-5-7-28-17-14(25-2)9-12(10-15(17)26-3)8-13-11-22-19(21)23-18(13)20/h9-11H,4-8H2,1-3H3,(H4,20,21,22,23)/f/h20-21H2
InChI_3D	1S/C19H26N4O5/c1-4-27-16(24)6-5-7-28-17-14(25-2)9-12(10-15(17)26-3)8-13-11-22-19(21)23-18(13)20/h9-11H,4-8H2,1-3H3,(H4,20,21,22,23)
AuxInfo	1/1/N:12,13,14,18,17,16,19,15,1,2,3,4,5,6,7,11,8,9,10,22,23,20,21,24,25,26,28,27/E:(2,3)(9,10)(14,15)(25,26)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;d3;s1;d2;d6s7;s5;;;;;;s4s5;s11;s16;s12;s17;s3d10;d9s10;s9;s10;d11;s6s13;s7s14;s8s19;s11s18;s1;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s22;s23;s23;/rC:-1.7264,-2.0024,0;-2.596,-.5011,0;0,1.0051,0;-1.7307,-1.0024,0;;-2.5962,-2.5062,0;-3.4658,-1.0049,0;-3.4703,-2.01,0;.8674,-.4976,0;1.7348,1.0051,0;-4.3301,-6.5112,0;-1.7328,-6.0076,0;-1.7237,-4.0025,0;-5.1978,-1.0022,0;-.8653,-.5012,0;-4.3315,-5.5112,0;-4.3329,-4.5112,0;-2.5981,-6.5088,0;-4.3343,-3.5112,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;3.2529,1.8757,0;-5.1955,-7.0124,0;-2.5919,-3.5062,0;-4.331,-.5035,0;-4.3357,-2.5112,0;-3.4634,-7.01,0;-1.2927,-2.2512,0;-2.5959,-.0011,0;-.4337,1.2538,0;-1.4822,-6.4403,0;-1.9834,-5.5749,0;-1.3001,-5.757,0;-1.4756,-3.5684,0;-1.9718,-4.4365,0;-1.2896,-4.2506,0;-4.9485,-1.4356,0;-5.4472,-.5687,0;-5.6312,-1.2515,0;-.6147,-.9339,0;-1.1159,-.0685,0;-4.8315,-5.5119,0;-3.8315,-5.5105,0;-4.8329,-4.5119,0;-3.8329,-4.5105,0;-2.8487,-6.0761,0;-2.3475,-6.9415,0;-4.8343,-3.5119,0;-3.8343,-3.5105,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.2543,2.3757,0;3.6852,1.6245,0;
Duplicates	CHEMBL104369
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104369.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104369.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104369.sdf