CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104675 (4859)

Formula C₁₅H₁₈N₄O₅

MW 334.33

InChIKey AAZRGUSAJLVIES-RDPBVJMKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 2

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 0.14

logP 1.8748

PSA 142.81

MR 86.3486

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.03353

PM7_Total_Energy_ev -4305.66566

PM7_Electronic_Energy_ev -31244.28699

PM7_Dipole_Debye 5.76063

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.044

PM7_LUMO_Energy_ev -0.195

PM7_COSMO_Area_square_ang 348.85

PM7_COSMO_Volue_cubic_ang 381.06

PM7_Electron_Affinity_ev 0.195

PM7_Ionization_Energy_ev 9.044

PM7_Energy_Gap_ev 8.849

PM7_Global_Hardness_ev 4.4245

PM7_Global_Softness_ev 0.22601423889705052

PM7_Chemical_Potential_ev -4.6195

PM7_Electronigativity_ev 4.6195

PM7_Back_Donation_Energy_ev -1.106125

PM7_Electrophilicity_ev 2.41154709571703

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

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

Canonical_SMILES COc1cc(cc(c1OCC(=O)O)OC)Cc1cnc(nc1N)N

InChI 1/C15H18N4O5/c1-22-10-4-8(3-9-6-18-15(17)19-14(9)16)5-11(23-2)13(10)24-7-12(20)21/h4-6H,3,7H2,1-2H3,(H,20,21)(H4,16,17,18,19)/f/h20H,16-17H2

InChI_3D 1S/C15H18N4O5/c1-22-10-4-8(3-9-6-18-15(17)19-14(9)16)5-11(23-2)13(10)24-7-12(20)21/h4-6H,3,7H2,1-2H3,(H,20,21)(H4,16,17,18,19)

AuxInfo 1/1/N:12,13,14,1,2,3,15,4,5,6,7,11,8,9,10,18,19,16,17,20,21,22,23,24/E:(1,2)(4,5)(10,11)(20,21)(22,23)/F:12,13,14,1,2,3,15,4,5,6,7,11,8,9,10,18,19,16,17,21,20,22,23,24/E:(1,2)(4,5)(10,11)(22,23)/rA:42nCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1s2;d3;s1;d2;d6s7;s5;;;;;s4s5;s11;s3d10;d9s10;s9;s10;d11;s11;s6s12;s7s13;s8s15;s1;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s18;s18;s19;s19;s21;/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;-4.3329,-4.5112,0;-1.7237,-4.0025,0;-5.1978,-1.0022,0;-.8653,-.5012,0;-4.3343,-3.5112,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;3.2529,1.8757,0;-5.1982,-5.0124,0;-3.4662,-5.01,0;-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;-4.8343,-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;-3.4655,-5.51,0;

Duplicates CHEMBL104675

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104675.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104675.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104675.sdf

Formula	C₁₅H₁₈N₄O₅
MW	334.33
InChIKey	AAZRGUSAJLVIES-RDPBVJMKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	2
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	0.14
logP	1.8748
PSA	142.81
MR	86.3486
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.03353
PM7_Total_Energy_ev	-4305.66566
PM7_Electronic_Energy_ev	-31244.28699
PM7_Dipole_Debye	5.76063
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.044
PM7_LUMO_Energy_ev	-0.195
PM7_COSMO_Area_square_ang	348.85
PM7_COSMO_Volue_cubic_ang	381.06
PM7_Electron_Affinity_ev	0.195
PM7_Ionization_Energy_ev	9.044
PM7_Energy_Gap_ev	8.849
PM7_Global_Hardness_ev	4.4245
PM7_Global_Softness_ev	0.22601423889705052
PM7_Chemical_Potential_ev	-4.6195
PM7_Electronigativity_ev	4.6195
PM7_Back_Donation_Energy_ev	-1.106125
PM7_Electrophilicity_ev	2.41154709571703
OPENEYE_Name	2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxy-phenoxy]acetic acid
SMILES	c1c(cc(c(c1OC)OCC(=O)O)OC)Cc2cnc(nc2N)N
Canonical_SMILES	COc1cc(cc(c1OCC(=O)O)OC)Cc1cnc(nc1N)N
InChI	1/C15H18N4O5/c1-22-10-4-8(3-9-6-18-15(17)19-14(9)16)5-11(23-2)13(10)24-7-12(20)21/h4-6H,3,7H2,1-2H3,(H,20,21)(H4,16,17,18,19)/f/h20H,16-17H2
InChI_3D	1S/C15H18N4O5/c1-22-10-4-8(3-9-6-18-15(17)19-14(9)16)5-11(23-2)13(10)24-7-12(20)21/h4-6H,3,7H2,1-2H3,(H,20,21)(H4,16,17,18,19)
AuxInfo	1/1/N:12,13,14,1,2,3,15,4,5,6,7,11,8,9,10,18,19,16,17,20,21,22,23,24/E:(1,2)(4,5)(10,11)(20,21)(22,23)/F:12,13,14,1,2,3,15,4,5,6,7,11,8,9,10,18,19,16,17,21,20,22,23,24/E:(1,2)(4,5)(10,11)(22,23)/rA:42nCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1s2;d3;s1;d2;d6s7;s5;;;;;s4s5;s11;s3d10;d9s10;s9;s10;d11;s11;s6s12;s7s13;s8s15;s1;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s18;s18;s19;s19;s21;/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;-4.3329,-4.5112,0;-1.7237,-4.0025,0;-5.1978,-1.0022,0;-.8653,-.5012,0;-4.3343,-3.5112,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;3.2529,1.8757,0;-5.1982,-5.0124,0;-3.4662,-5.01,0;-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;-4.8343,-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;-3.4655,-5.51,0;
Duplicates	CHEMBL104675
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104675.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104675.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104675.sdf