CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111232 (12213)

Formula C₁₅H₂₅N₅O₃

MW 323.39

InChIKey FBHWXSOQXQBXER-ZHLVXTBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 2.1824

PSA 97.31

MR 87.5074

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.04043

PM7_Total_Energy_ev -3995.53007

PM7_Electronic_Energy_ev -30702.1887

PM7_Dipole_Debye 6.23375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.829

PM7_LUMO_Energy_ev -0.502

PM7_COSMO_Area_square_ang 367.59

PM7_COSMO_Volue_cubic_ang 405.17

PM7_Electron_Affinity_ev 0.502

PM7_Ionization_Energy_ev 8.829

PM7_Energy_Gap_ev 8.327

PM7_Global_Hardness_ev 4.1635

PM7_Global_Softness_ev 0.24018253872943437

PM7_Chemical_Potential_ev -4.6655

PM7_Electronigativity_ev 4.6655

PM7_Back_Donation_Energy_ev -1.040875

PM7_Electrophilicity_ev 2.6140134802449864

OPENEYE_Name 9-[[2-isopropoxy-1-(isopropoxymethyl)ethoxy]methyl]purin-2-amine

SMILES c1c2c(nc(n1)N)n(cn2)COC(COC(C)C)COC(C)C

Canonical_SMILES CC(OCC(OCn1cnc2c1nc(N)nc2)COC(C)C)C

InChI 1/C15H25N5O3/c1-10(2)21-6-12(7-22-11(3)4)23-9-20-8-18-13-5-17-15(16)19-14(13)20/h5,8,10-12H,6-7,9H2,1-4H3,(H2,16,17,19)/f/h16H2

InChI_3D 1S/C15H25N5O3/c1-10(2)21-6-12(7-22-11(3)4)23-9-20-8-18-13-5-17-15(16)19-14(13)20/h5,8,10-12H,6-7,9H2,1-4H3,(H2,16,17,19)

AuxInfo 1/1/N:6,7,8,9,1,10,11,2,12,13,14,15,3,4,5,20,16,17,18,19,21,22,23/E:(1,2,3,4)(6,7)(10,11)(21,22)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;;;;;;;;;s6s7;s8s9;s10s11;s1d5;d2s3;d4s5;s2s4s12;s5;s10s13;s11s14;s12s15;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s20;s20;/rC:;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;-.868,-1.5137,0;.2085,-6.5575,0;-.4095,-4.6554,0;5.297,-2.8015,0;5.9149,-4.7037,0;1.8016,-4.9885,0;3.7038,-4.3705,0;2.1348,-2.7774,0;-.1005,-5.6064,0;5.6059,-3.7526,0;2.7527,-4.6795,0;-.868,-.5079,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;.8506,-5.2975,0;4.6549,-4.0616,0;2.4437,-3.7284,0;0,.5,0;2.9178,-1.0115,0;-.2671,-6.712,0;.684,-6.403,0;.363,-7.033,0;-.885,-4.8098,0;.0661,-4.5009,0;-.564,-4.1798,0;5.7725,-2.647,0;4.8214,-2.956,0;5.1425,-2.326,0;5.4394,-4.8582,0;6.3904,-4.5492,0;6.0694,-5.1792,0;1.6472,-4.5129,0;1.9561,-5.464,0;3.8583,-4.8461,0;3.5493,-3.895,0;2.6103,-2.6229,0;1.6592,-2.9319,0;-.576,-5.7609,0;6.0815,-3.5981,0;2.9072,-5.1551,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;

Duplicates CHEMBL111232

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111232.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111232.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111232.sdf

Formula	C₁₅H₂₅N₅O₃
MW	323.39
InChIKey	FBHWXSOQXQBXER-ZHLVXTBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	2.1824
PSA	97.31
MR	87.5074
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.04043
PM7_Total_Energy_ev	-3995.53007
PM7_Electronic_Energy_ev	-30702.1887
PM7_Dipole_Debye	6.23375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.829
PM7_LUMO_Energy_ev	-0.502
PM7_COSMO_Area_square_ang	367.59
PM7_COSMO_Volue_cubic_ang	405.17
PM7_Electron_Affinity_ev	0.502
PM7_Ionization_Energy_ev	8.829
PM7_Energy_Gap_ev	8.327
PM7_Global_Hardness_ev	4.1635
PM7_Global_Softness_ev	0.24018253872943437
PM7_Chemical_Potential_ev	-4.6655
PM7_Electronigativity_ev	4.6655
PM7_Back_Donation_Energy_ev	-1.040875
PM7_Electrophilicity_ev	2.6140134802449864
OPENEYE_Name	9-[[2-isopropoxy-1-(isopropoxymethyl)ethoxy]methyl]purin-2-amine
SMILES	c1c2c(nc(n1)N)n(cn2)COC(COC(C)C)COC(C)C
Canonical_SMILES	CC(OCC(OCn1cnc2c1nc(N)nc2)COC(C)C)C
InChI	1/C15H25N5O3/c1-10(2)21-6-12(7-22-11(3)4)23-9-20-8-18-13-5-17-15(16)19-14(13)20/h5,8,10-12H,6-7,9H2,1-4H3,(H2,16,17,19)/f/h16H2
InChI_3D	1S/C15H25N5O3/c1-10(2)21-6-12(7-22-11(3)4)23-9-20-8-18-13-5-17-15(16)19-14(13)20/h5,8,10-12H,6-7,9H2,1-4H3,(H2,16,17,19)
AuxInfo	1/1/N:6,7,8,9,1,10,11,2,12,13,14,15,3,4,5,20,16,17,18,19,21,22,23/E:(1,2,3,4)(6,7)(10,11)(21,22)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;;;;;;;;;s6s7;s8s9;s10s11;s1d5;d2s3;d4s5;s2s4s12;s5;s10s13;s11s14;s12s15;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s20;s20;/rC:;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;-.868,-1.5137,0;.2085,-6.5575,0;-.4095,-4.6554,0;5.297,-2.8015,0;5.9149,-4.7037,0;1.8016,-4.9885,0;3.7038,-4.3705,0;2.1348,-2.7774,0;-.1005,-5.6064,0;5.6059,-3.7526,0;2.7527,-4.6795,0;-.868,-.5079,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;.8506,-5.2975,0;4.6549,-4.0616,0;2.4437,-3.7284,0;0,.5,0;2.9178,-1.0115,0;-.2671,-6.712,0;.684,-6.403,0;.363,-7.033,0;-.885,-4.8098,0;.0661,-4.5009,0;-.564,-4.1798,0;5.7725,-2.647,0;4.8214,-2.956,0;5.1425,-2.326,0;5.4394,-4.8582,0;6.3904,-4.5492,0;6.0694,-5.1792,0;1.6472,-4.5129,0;1.9561,-5.464,0;3.8583,-4.8461,0;3.5493,-3.895,0;2.6103,-2.6229,0;1.6592,-2.9319,0;-.576,-5.7609,0;6.0815,-3.5981,0;2.9072,-5.1551,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;
Duplicates	CHEMBL111232
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111232.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111232.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111232.sdf