CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101687 (1811)

Formula C₁₀H₁₃N₅O₂

MW 235.25

InChIKey HJJJCCCOQLLMQD-ROMNVGSANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 6

Unbranched_Chain 4

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 -0.48

logP 1.2446

PSA 106.92

MR 61.9892

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.99759

PM7_Total_Energy_ev -2925.36149

PM7_Electronic_Energy_ev -18102.3964

PM7_Dipole_Debye 4.0545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.024

PM7_LUMO_Energy_ev -0.418

PM7_COSMO_Area_square_ang 256.39

PM7_COSMO_Volue_cubic_ang 273.44

PM7_Electron_Affinity_ev 0.418

PM7_Ionization_Energy_ev 9.024

PM7_Energy_Gap_ev 8.606

PM7_Global_Hardness_ev 4.303

PM7_Global_Softness_ev 0.23239600278875203

PM7_Chemical_Potential_ev -4.721

PM7_Electronigativity_ev 4.721

PM7_Back_Donation_Energy_ev -1.07575

PM7_Electrophilicity_ev 2.5898025795956308

OPENEYE_Name 5-(6-aminopurin-9-yl)pentanoic acid

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

Canonical_SMILES OC(=O)CCCCn1cnc2c1ncnc2N

InChI 1/C10H13N5O2/c11-9-8-10(13-5-12-9)15(6-14-8)4-2-1-3-7(16)17/h5-6H,1-4H2,(H,16,17)(H2,11,12,13)/f/h16H,11H2

InChI_3D 1S/C10H13N5O2/c11-9-8-10(13-5-12-9)15(6-14-8)4-2-1-3-7(16)17/h5-6H,1-4H2,(H,16,17)(H2,11,12,13)

AuxInfo 1/1/N:8,9,7,10,1,2,6,3,5,4,15,12,11,13,14,16,17/E:(16,17)/F:8,9,7,10,1,2,6,3,5,4,15,12,11,13,14,17,16/rA:30nCCCCCCCCCCNNNNNOOHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s7;s8;s9;d1s4;s1d5;d2s3;s2s4s10;s5;d6;s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s15;s15;s17;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;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;2.7015,-7.3248,0;4.3488,-6.7896,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;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;4.5033,-7.2652,0;

Duplicates CHEMBL101687

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101687.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101687.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101687.sdf

Formula	C₁₀H₁₃N₅O₂
MW	235.25
InChIKey	HJJJCCCOQLLMQD-ROMNVGSANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	6
Unbranched_Chain	4
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	-0.48
logP	1.2446
PSA	106.92
MR	61.9892
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.99759
PM7_Total_Energy_ev	-2925.36149
PM7_Electronic_Energy_ev	-18102.3964
PM7_Dipole_Debye	4.0545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.024
PM7_LUMO_Energy_ev	-0.418
PM7_COSMO_Area_square_ang	256.39
PM7_COSMO_Volue_cubic_ang	273.44
PM7_Electron_Affinity_ev	0.418
PM7_Ionization_Energy_ev	9.024
PM7_Energy_Gap_ev	8.606
PM7_Global_Hardness_ev	4.303
PM7_Global_Softness_ev	0.23239600278875203
PM7_Chemical_Potential_ev	-4.721
PM7_Electronigativity_ev	4.721
PM7_Back_Donation_Energy_ev	-1.07575
PM7_Electrophilicity_ev	2.5898025795956308
OPENEYE_Name	5-(6-aminopurin-9-yl)pentanoic acid
SMILES	c1nc2c(c(n1)N)ncn2CCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCn1cnc2c1ncnc2N
InChI	1/C10H13N5O2/c11-9-8-10(13-5-12-9)15(6-14-8)4-2-1-3-7(16)17/h5-6H,1-4H2,(H,16,17)(H2,11,12,13)/f/h16H,11H2
InChI_3D	1S/C10H13N5O2/c11-9-8-10(13-5-12-9)15(6-14-8)4-2-1-3-7(16)17/h5-6H,1-4H2,(H,16,17)(H2,11,12,13)
AuxInfo	1/1/N:8,9,7,10,1,2,6,3,5,4,15,12,11,13,14,16,17/E:(16,17)/F:8,9,7,10,1,2,6,3,5,4,15,12,11,13,14,17,16/rA:30nCCCCCCCCCCNNNNNOOHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s7;s8;s9;d1s4;s1d5;d2s3;s2s4s10;s5;d6;s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s15;s15;s17;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;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;2.7015,-7.3248,0;4.3488,-6.7896,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;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;4.5033,-7.2652,0;
Duplicates	CHEMBL101687
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101687.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101687.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101687.sdf