CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106410 (6749)

Formula C₁₉H₂₅N₅O₃

MW 371.44

InChIKey ZXLAYZRZGXTUFL-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.54

logP 0.9838

PSA 94.08

MR 106.222

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.11215

PM7_Total_Energy_ev -4487.82583

PM7_Electronic_Energy_ev -38897.71563

PM7_Dipole_Debye 7.41136

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.276

PM7_LUMO_Energy_ev -0.029

PM7_COSMO_Area_square_ang 371.74

PM7_COSMO_Volue_cubic_ang 452.23

PM7_Electron_Affinity_ev 0.029

PM7_Ionization_Energy_ev 8.276

PM7_Energy_Gap_ev 8.247

PM7_Global_Hardness_ev 4.1235

PM7_Global_Softness_ev 0.24251242876197404

PM7_Chemical_Potential_ev -4.1525

PM7_Electronigativity_ev 4.1525

PM7_Back_Donation_Energy_ev -1.030875

PM7_Electrophilicity_ev 2.0908519764762943

OPENEYE_Name 7-benzyl-8-[[(1~{R})-1-(hydroxymethyl)-2-methyl-propyl]amino]-1,3-dimethyl-purine-2,6-dione

SMILES c1ccc(cc1)Cn2c3c(nc2NC(CO)C(C)C)n(c(=O)n(c3=O)C)C

Canonical_SMILES OC[C@@H](C(C)C)Nc1nc2c(n1Cc1ccccc1)c(=O)n(c(=O)n2C)C

InChI 1/C19H25N5O3/c1-12(2)14(11-25)20-18-21-16-15(17(26)23(4)19(27)22(16)3)24(18)10-13-8-6-5-7-9-13/h5-9,12,14,25H,10-11H2,1-4H3,(H,20,21)/f/h20H

InChI_3D 1S/C19H25N5O3/c1-12(2)14(11-25)20-18-21-16-15(17(26)23(4)19(27)22(16)3)24(18)10-13-8-6-5-7-9-13/h5-9,12,14,25H,10-11H2,1-4H3,(H,20,21)/t14-/m0/s1

AuxInfo 1/1/N:12,13,14,15,1,2,3,4,5,16,17,18,6,19,7,8,10,9,11,24,20,22,23,21,27,25,26/E:(1,2)(6,7)(8,9)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s7;;;;;;s6;;s12s13;s17s18;s8d9;s7s9s16;s8s11s14;s10s11s15;s9s19;d10;d11;s17;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s24;s27;/rC:3.0652,3.6172,0;3.7365,2.8759,0;2.0864,3.4121,0;3.4258,1.9199,0;1.7758,2.4561,0;2.4439,1.7052,0;.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;3.5519,-3.2435,0;4.918,-3.6094,0;-.0006,-3.0116,0;-1.7355,-.0104,0;2.1349,.7541,0;4.7838,-1.3774,0;4.4179,-2.7434,0;3.9179,-1.8774,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;3.4178,-1.0114,0;0,1,0;-1.7333,-2.0149,0;5.6498,-.8773,0;3.2197,4.0927,0;4.2254,2.9806,0;1.7524,3.7842,0;3.7615,1.5493,0;1.2864,2.3536,0;3.8019,-3.6765,0;3.3019,-2.8105,0;3.1189,-3.4935,0;5.3509,-3.3594,0;4.485,-3.8595,0;5.168,-4.0424,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;-1.9842,-.4442,0;-1.4867,.4233,0;-2.1692,.2383,0;2.6104,.5996,0;1.6593,.9087,0;4.5338,-.9444,0;5.0339,-1.8104,0;4.8509,-2.4934,0;3.4849,-2.1275,0;3.6678,-.5784,0;5.6498,-.3773,0;

Duplicates CHEMBL106410;CHEMBL322137

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106410.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106410.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106410.sdf

Formula	C₁₉H₂₅N₅O₃
MW	371.44
InChIKey	ZXLAYZRZGXTUFL-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.54
logP	0.9838
PSA	94.08
MR	106.222
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.11215
PM7_Total_Energy_ev	-4487.82583
PM7_Electronic_Energy_ev	-38897.71563
PM7_Dipole_Debye	7.41136
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.276
PM7_LUMO_Energy_ev	-0.029
PM7_COSMO_Area_square_ang	371.74
PM7_COSMO_Volue_cubic_ang	452.23
PM7_Electron_Affinity_ev	0.029
PM7_Ionization_Energy_ev	8.276
PM7_Energy_Gap_ev	8.247
PM7_Global_Hardness_ev	4.1235
PM7_Global_Softness_ev	0.24251242876197404
PM7_Chemical_Potential_ev	-4.1525
PM7_Electronigativity_ev	4.1525
PM7_Back_Donation_Energy_ev	-1.030875
PM7_Electrophilicity_ev	2.0908519764762943
OPENEYE_Name	7-benzyl-8-[[(1~{R})-1-(hydroxymethyl)-2-methyl-propyl]amino]-1,3-dimethyl-purine-2,6-dione
SMILES	c1ccc(cc1)Cn2c3c(nc2NC(CO)C(C)C)n(c(=O)n(c3=O)C)C
Canonical_SMILES	OC[C@@H](C(C)C)Nc1nc2c(n1Cc1ccccc1)c(=O)n(c(=O)n2C)C
InChI	1/C19H25N5O3/c1-12(2)14(11-25)20-18-21-16-15(17(26)23(4)19(27)22(16)3)24(18)10-13-8-6-5-7-9-13/h5-9,12,14,25H,10-11H2,1-4H3,(H,20,21)/f/h20H
InChI_3D	1S/C19H25N5O3/c1-12(2)14(11-25)20-18-21-16-15(17(26)23(4)19(27)22(16)3)24(18)10-13-8-6-5-7-9-13/h5-9,12,14,25H,10-11H2,1-4H3,(H,20,21)/t14-/m0/s1
AuxInfo	1/1/N:12,13,14,15,1,2,3,4,5,16,17,18,6,19,7,8,10,9,11,24,20,22,23,21,27,25,26/E:(1,2)(6,7)(8,9)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s7;;;;;;s6;;s12s13;s17s18;s8d9;s7s9s16;s8s11s14;s10s11s15;s9s19;d10;d11;s17;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s24;s27;/rC:3.0652,3.6172,0;3.7365,2.8759,0;2.0864,3.4121,0;3.4258,1.9199,0;1.7758,2.4561,0;2.4439,1.7052,0;.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;3.5519,-3.2435,0;4.918,-3.6094,0;-.0006,-3.0116,0;-1.7355,-.0104,0;2.1349,.7541,0;4.7838,-1.3774,0;4.4179,-2.7434,0;3.9179,-1.8774,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;3.4178,-1.0114,0;0,1,0;-1.7333,-2.0149,0;5.6498,-.8773,0;3.2197,4.0927,0;4.2254,2.9806,0;1.7524,3.7842,0;3.7615,1.5493,0;1.2864,2.3536,0;3.8019,-3.6765,0;3.3019,-2.8105,0;3.1189,-3.4935,0;5.3509,-3.3594,0;4.485,-3.8595,0;5.168,-4.0424,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;-1.9842,-.4442,0;-1.4867,.4233,0;-2.1692,.2383,0;2.6104,.5996,0;1.6593,.9087,0;4.5338,-.9444,0;5.0339,-1.8104,0;4.8509,-2.4934,0;3.4849,-2.1275,0;3.6678,-.5784,0;5.6498,-.3773,0;
Duplicates	CHEMBL106410;CHEMBL322137
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106410.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106410.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106410.sdf