CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103026 (3136)

Formula C₁₁H₁₅N₅O₂

MW 249.27

InChIKey RBRGDPAYJRNWLY-SXBAFPLENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.01

logP 1.6347

PSA 106.92

MR 66.7962

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.0382

PM7_Total_Energy_ev -3075.35745

PM7_Electronic_Energy_ev -19843.0311

PM7_Dipole_Debye 3.02254

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.027

PM7_LUMO_Energy_ev -0.426

PM7_COSMO_Area_square_ang 275.69

PM7_COSMO_Volue_cubic_ang 296.15

PM7_Electron_Affinity_ev 0.426

PM7_Ionization_Energy_ev 9.027

PM7_Energy_Gap_ev 8.601

PM7_Global_Hardness_ev 4.3005

PM7_Global_Softness_ev 0.2325311010347634

PM7_Chemical_Potential_ev -4.7265

PM7_Electronigativity_ev 4.7265

PM7_Back_Donation_Energy_ev -1.075125

PM7_Electrophilicity_ev 2.597349407045692

OPENEYE_Name 6-(6-aminopurin-9-yl)hexanoic acid

SMILES c1nc2c(c(n1)N)ncn2CCCCCC(=O)O

Canonical_SMILES OC(=O)CCCCCn1cnc2c1ncnc2N

InChI 1/C11H15N5O2/c12-10-9-11(14-6-13-10)16(7-15-9)5-3-1-2-4-8(17)18/h6-7H,1-5H2,(H,17,18)(H2,12,13,14)/f/h17H,12H2

InChI_3D 1S/C11H15N5O2/c12-10-9-11(14-6-13-10)16(7-15-9)5-3-1-2-4-8(17)18/h6-7H,1-5H2,(H,17,18)(H2,12,13,14)

AuxInfo 1/1/N:9,8,10,7,11,1,2,6,3,5,4,16,13,12,14,15,17,18/E:(17,18)/F:9,8,10,7,11,1,2,6,3,5,4,16,13,12,14,15,18,17/rA:33nCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s7;s8;s9;s10;d1s4;s1d5;d2s3;s2s4s11;s5;d6;s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s16;s16;s18;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;3.6796,-7.5327,0;3.3707,-6.5817,0;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;3.0105,-8.2758,0;4.6578,-7.7407,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;2.8951,-6.7361,0;3.8462,-6.4272,0;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;4.8122,-8.2162,0;

Duplicates CHEMBL103026

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103026.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103026.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103026.sdf

Formula	C₁₁H₁₅N₅O₂
MW	249.27
InChIKey	RBRGDPAYJRNWLY-SXBAFPLENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.01
logP	1.6347
PSA	106.92
MR	66.7962
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.0382
PM7_Total_Energy_ev	-3075.35745
PM7_Electronic_Energy_ev	-19843.0311
PM7_Dipole_Debye	3.02254
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.027
PM7_LUMO_Energy_ev	-0.426
PM7_COSMO_Area_square_ang	275.69
PM7_COSMO_Volue_cubic_ang	296.15
PM7_Electron_Affinity_ev	0.426
PM7_Ionization_Energy_ev	9.027
PM7_Energy_Gap_ev	8.601
PM7_Global_Hardness_ev	4.3005
PM7_Global_Softness_ev	0.2325311010347634
PM7_Chemical_Potential_ev	-4.7265
PM7_Electronigativity_ev	4.7265
PM7_Back_Donation_Energy_ev	-1.075125
PM7_Electrophilicity_ev	2.597349407045692
OPENEYE_Name	6-(6-aminopurin-9-yl)hexanoic acid
SMILES	c1nc2c(c(n1)N)ncn2CCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCn1cnc2c1ncnc2N
InChI	1/C11H15N5O2/c12-10-9-11(14-6-13-10)16(7-15-9)5-3-1-2-4-8(17)18/h6-7H,1-5H2,(H,17,18)(H2,12,13,14)/f/h17H,12H2
InChI_3D	1S/C11H15N5O2/c12-10-9-11(14-6-13-10)16(7-15-9)5-3-1-2-4-8(17)18/h6-7H,1-5H2,(H,17,18)(H2,12,13,14)
AuxInfo	1/1/N:9,8,10,7,11,1,2,6,3,5,4,16,13,12,14,15,17,18/E:(17,18)/F:9,8,10,7,11,1,2,6,3,5,4,16,13,12,14,15,18,17/rA:33nCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s7;s8;s9;s10;d1s4;s1d5;d2s3;s2s4s11;s5;d6;s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s16;s16;s18;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;3.6796,-7.5327,0;3.3707,-6.5817,0;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;3.0105,-8.2758,0;4.6578,-7.7407,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;2.8951,-6.7361,0;3.8462,-6.4272,0;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;4.8122,-8.2162,0;
Duplicates	CHEMBL103026
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103026.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103026.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103026.sdf