CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105006 (5210)

Formula C₁₉H₂₆N₄O₅

MW 390.44

InChIKey WWTCDGULAKAMHM-SZSIQTRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.48

logP 3.4352

PSA 142.81

MR 105.577

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.90258

PM7_Total_Energy_ev -4905.68236

PM7_Electronic_Energy_ev -40139.03789

PM7_Dipole_Debye 1.55527

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.015

PM7_LUMO_Energy_ev -0.065

PM7_COSMO_Area_square_ang 405.83

PM7_COSMO_Volue_cubic_ang 474.03

PM7_Electron_Affinity_ev 0.065

PM7_Ionization_Energy_ev 9.015

PM7_Energy_Gap_ev 8.95

PM7_Global_Hardness_ev 4.475

PM7_Global_Softness_ev 0.22346368715083798

PM7_Chemical_Potential_ev -4.54

PM7_Electronigativity_ev 4.54

PM7_Back_Donation_Energy_ev -1.11875

PM7_Electrophilicity_ev 2.3029720670391063

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

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

Canonical_SMILES COc1cc(cc(c1OCCCCCC(=O)O)OC)Cc1cnc(nc1N)N

InChI 1/C19H26N4O5/c1-26-14-9-12(8-13-11-22-19(21)23-18(13)20)10-15(27-2)17(14)28-7-5-3-4-6-16(24)25/h9-11H,3-8H2,1-2H3,(H,24,25)(H4,20,21,22,23)/f/h24H,20-21H2

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

AuxInfo 1/1/N:12,13,17,16,18,15,19,14,1,2,3,4,5,6,7,11,8,9,10,22,23,20,21,24,25,26,27,28/E:(1,2)(9,10)(14,15)(24,25)(26,27)/F:12,13,17,16,18,15,19,14,1,2,3,4,5,6,7,11,8,9,10,22,23,20,21,25,24,26,27,28/E:(1,2)(9,10)(14,15)(26,27)/rA:54nCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;d3;s1;d2;d6s7;s5;;;;;s4s5;s11;s15;s16;s17;s18;s3d10;d9s10;s9;s10;d11;s11;s6s12;s7s13;s8s19;s1;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s22;s23;s23;s25;/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;-4.3274,-8.5112,0;-1.7237,-4.0025,0;-5.1978,-1.0022,0;-.8653,-.5012,0;-4.3288,-7.5112,0;-4.3301,-6.5112,0;-4.3315,-5.5112,0;-4.3329,-4.5112,0;-4.3343,-3.5112,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;3.2529,1.8757,0;-5.1927,-9.0124,0;-3.4607,-9.01,0;-2.5919,-3.5062,0;-4.331,-.5035,0;-4.3357,-2.5112,0;-1.2927,-2.2512,0;-2.5959,-.0011,0;-.4337,1.2538,0;-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;-4.8288,-7.5119,0;-3.8288,-7.5105,0;-4.8301,-6.5119,0;-3.8301,-6.5105,0;-4.8315,-5.5119,0;-3.8315,-5.5105,0;-4.8329,-4.5119,0;-3.8329,-4.5105,0;-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;-3.46,-9.51,0;

Duplicates CHEMBL105006

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105006.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105006.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105006.sdf

Formula	C₁₉H₂₆N₄O₅
MW	390.44
InChIKey	WWTCDGULAKAMHM-SZSIQTRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.48
logP	3.4352
PSA	142.81
MR	105.577
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.90258
PM7_Total_Energy_ev	-4905.68236
PM7_Electronic_Energy_ev	-40139.03789
PM7_Dipole_Debye	1.55527
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.015
PM7_LUMO_Energy_ev	-0.065
PM7_COSMO_Area_square_ang	405.83
PM7_COSMO_Volue_cubic_ang	474.03
PM7_Electron_Affinity_ev	0.065
PM7_Ionization_Energy_ev	9.015
PM7_Energy_Gap_ev	8.95
PM7_Global_Hardness_ev	4.475
PM7_Global_Softness_ev	0.22346368715083798
PM7_Chemical_Potential_ev	-4.54
PM7_Electronigativity_ev	4.54
PM7_Back_Donation_Energy_ev	-1.11875
PM7_Electrophilicity_ev	2.3029720670391063
OPENEYE_Name	6-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxy-phenoxy]hexanoic acid
SMILES	c1c(cc(c(c1OC)OCCCCCC(=O)O)OC)Cc2cnc(nc2N)N
Canonical_SMILES	COc1cc(cc(c1OCCCCCC(=O)O)OC)Cc1cnc(nc1N)N
InChI	1/C19H26N4O5/c1-26-14-9-12(8-13-11-22-19(21)23-18(13)20)10-15(27-2)17(14)28-7-5-3-4-6-16(24)25/h9-11H,3-8H2,1-2H3,(H,24,25)(H4,20,21,22,23)/f/h24H,20-21H2
InChI_3D	1S/C19H26N4O5/c1-26-14-9-12(8-13-11-22-19(21)23-18(13)20)10-15(27-2)17(14)28-7-5-3-4-6-16(24)25/h9-11H,3-8H2,1-2H3,(H,24,25)(H4,20,21,22,23)
AuxInfo	1/1/N:12,13,17,16,18,15,19,14,1,2,3,4,5,6,7,11,8,9,10,22,23,20,21,24,25,26,27,28/E:(1,2)(9,10)(14,15)(24,25)(26,27)/F:12,13,17,16,18,15,19,14,1,2,3,4,5,6,7,11,8,9,10,22,23,20,21,25,24,26,27,28/E:(1,2)(9,10)(14,15)(26,27)/rA:54nCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;d3;s1;d2;d6s7;s5;;;;;s4s5;s11;s15;s16;s17;s18;s3d10;d9s10;s9;s10;d11;s11;s6s12;s7s13;s8s19;s1;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s22;s23;s23;s25;/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;-4.3274,-8.5112,0;-1.7237,-4.0025,0;-5.1978,-1.0022,0;-.8653,-.5012,0;-4.3288,-7.5112,0;-4.3301,-6.5112,0;-4.3315,-5.5112,0;-4.3329,-4.5112,0;-4.3343,-3.5112,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;3.2529,1.8757,0;-5.1927,-9.0124,0;-3.4607,-9.01,0;-2.5919,-3.5062,0;-4.331,-.5035,0;-4.3357,-2.5112,0;-1.2927,-2.2512,0;-2.5959,-.0011,0;-.4337,1.2538,0;-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;-4.8288,-7.5119,0;-3.8288,-7.5105,0;-4.8301,-6.5119,0;-3.8301,-6.5105,0;-4.8315,-5.5119,0;-3.8315,-5.5105,0;-4.8329,-4.5119,0;-3.8329,-4.5105,0;-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;-3.46,-9.51,0;
Duplicates	CHEMBL105006
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105006.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105006.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105006.sdf