CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104142 (4281)

Formula C₁₁H₁₅N₅O₂

MW 249.27

InChIKey OEEPTEXSTWRKQG-GAJRPKRDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.26

logP 1.333

PSA 95.92

MR 66.3094

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.52096

PM7_Total_Energy_ev -3074.90991

PM7_Electronic_Energy_ev -19779.29663

PM7_Dipole_Debye 4.04608

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.976

PM7_LUMO_Energy_ev -0.37

PM7_COSMO_Area_square_ang 277.16

PM7_COSMO_Volue_cubic_ang 295.16

PM7_Electron_Affinity_ev 0.37

PM7_Ionization_Energy_ev 8.976

PM7_Energy_Gap_ev 8.606

PM7_Global_Hardness_ev 4.303

PM7_Global_Softness_ev 0.23239600278875203

PM7_Chemical_Potential_ev -4.673

PM7_Electronigativity_ev 4.673

PM7_Back_Donation_Energy_ev -1.07575

PM7_Electrophilicity_ev 2.53740750639089

OPENEYE_Name methyl 5-(6-aminopurin-9-yl)pentanoate

SMILES c1nc2c(c(n1)N)ncn2CCCCC(=O)OC

Canonical_SMILES COC(=O)CCCCn1cnc2c1ncnc2N

InChI 1/C11H15N5O2/c1-18-8(17)4-2-3-5-16-7-15-9-10(12)13-6-14-11(9)16/h6-7H,2-5H2,1H3,(H2,12,13,14)/f/h12H2

InChI_3D 1S/C11H15N5O2/c1-18-8(17)4-2-3-5-16-7-15-9-10(12)13-6-14-11(9)16/h6-7H,2-5H2,1H3,(H2,12,13,14)

AuxInfo 1/1/N:7,9,10,8,11,1,2,6,3,5,4,16,13,12,14,15,17,18/F:m/rA:33nCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s6;s8;s9;s10;d1s4;s1d5;d2s3;s2s4s11;s5;d6;s6s7;s1;s2;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s16;s16;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;3.3707,-6.5817,0;1.7233,-7.1168,0;3.0617,-5.6306,0;2.7527,-4.6795,0;2.4437,-3.7284,0;2.1348,-2.7774,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;4.3488,-6.7896,0;2.7015,-7.3248,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.6194,-7.6059,0;1.8273,-6.6277,0;1.2343,-7.0128,0;2.5861,-5.7851,0;3.5372,-5.4761,0;2.2772,-4.834,0;3.2282,-4.525,0;1.9682,-3.8829,0;2.9193,-3.574,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-.433,1.25,0;.433,1.25,0;

Duplicates CHEMBL104142

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104142.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104142.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104142.sdf

Formula	C₁₁H₁₅N₅O₂
MW	249.27
InChIKey	OEEPTEXSTWRKQG-GAJRPKRDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.26
logP	1.333
PSA	95.92
MR	66.3094
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.52096
PM7_Total_Energy_ev	-3074.90991
PM7_Electronic_Energy_ev	-19779.29663
PM7_Dipole_Debye	4.04608
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.976
PM7_LUMO_Energy_ev	-0.37
PM7_COSMO_Area_square_ang	277.16
PM7_COSMO_Volue_cubic_ang	295.16
PM7_Electron_Affinity_ev	0.37
PM7_Ionization_Energy_ev	8.976
PM7_Energy_Gap_ev	8.606
PM7_Global_Hardness_ev	4.303
PM7_Global_Softness_ev	0.23239600278875203
PM7_Chemical_Potential_ev	-4.673
PM7_Electronigativity_ev	4.673
PM7_Back_Donation_Energy_ev	-1.07575
PM7_Electrophilicity_ev	2.53740750639089
OPENEYE_Name	methyl 5-(6-aminopurin-9-yl)pentanoate
SMILES	c1nc2c(c(n1)N)ncn2CCCCC(=O)OC
Canonical_SMILES	COC(=O)CCCCn1cnc2c1ncnc2N
InChI	1/C11H15N5O2/c1-18-8(17)4-2-3-5-16-7-15-9-10(12)13-6-14-11(9)16/h6-7H,2-5H2,1H3,(H2,12,13,14)/f/h12H2
InChI_3D	1S/C11H15N5O2/c1-18-8(17)4-2-3-5-16-7-15-9-10(12)13-6-14-11(9)16/h6-7H,2-5H2,1H3,(H2,12,13,14)
AuxInfo	1/1/N:7,9,10,8,11,1,2,6,3,5,4,16,13,12,14,15,17,18/F:m/rA:33nCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s6;s8;s9;s10;d1s4;s1d5;d2s3;s2s4s11;s5;d6;s6s7;s1;s2;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s16;s16;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;3.3707,-6.5817,0;1.7233,-7.1168,0;3.0617,-5.6306,0;2.7527,-4.6795,0;2.4437,-3.7284,0;2.1348,-2.7774,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;4.3488,-6.7896,0;2.7015,-7.3248,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.6194,-7.6059,0;1.8273,-6.6277,0;1.2343,-7.0128,0;2.5861,-5.7851,0;3.5372,-5.4761,0;2.2772,-4.834,0;3.2282,-4.525,0;1.9682,-3.8829,0;2.9193,-3.574,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-.433,1.25,0;.433,1.25,0;
Duplicates	CHEMBL104142
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104142.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104142.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104142.sdf