CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101525 (1614)

Formula C₁₁H₁₅N₅O₂

MW 249.27

InChIKey OWAOIUIZMPUSFT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.9

logP -0.0562

PSA 74.71

MR 66.948

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.75502

PM7_Total_Energy_ev -3074.04142

PM7_Electronic_Energy_ev -20727.07218

PM7_Dipole_Debye 4.85617

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.375

PM7_LUMO_Energy_ev -0.659

PM7_COSMO_Area_square_ang 264.23

PM7_COSMO_Volue_cubic_ang 285.46

PM7_Electron_Affinity_ev 0.659

PM7_Ionization_Energy_ev 9.375

PM7_Energy_Gap_ev 8.716

PM7_Global_Hardness_ev 4.358

PM7_Global_Softness_ev 0.22946305644791187

PM7_Chemical_Potential_ev -5.017

PM7_Electronigativity_ev 5.017

PM7_Back_Donation_Energy_ev -1.0895

PM7_Electrophilicity_ev 2.887825722808628

OPENEYE_Name 2-cyclopentyl-4,6-dimethyl-triazolo[4,5-d]pyrimidine-5,7-dione

SMILES c12c(nn(n1)C3CCCC3)n(c(=O)n(c2=O)C)C

Canonical_SMILES O=c1c2nn(nc2n(c(=O)n1C)C)C1CCCC1

InChI 1/C11H15N5O2/c1-14-9-8(10(17)15(2)11(14)18)12-16(13-9)7-5-3-4-6-7/h7H,3-6H2,1-2H3

InChI_3D 1S/C11H15N5O2/c1-14-9-8(10(17)15(2)11(14)18)12-16(13-9)7-5-3-4-6-7/h7H,3-6H2,1-2H3

AuxInfo 1/0/N:10,11,5,6,7,8,9,1,2,3,4,12,13,15,16,14,17,18/E:(3,4)(5,6)/rA:33nCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;s5;s6;s7s8;;;d1;d2;s9s12s13;s2s4s10;s3s4s11;d3;d4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;/rC:.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;4.9764,-2.4124,0;5.6478,-1.6691,0;4.0613,-2.0057,0;5.1453,-.7994,0;4.1678,-1.0114,0;-.0006,-3.0116,0;-1.7355,-.0104,0;1.8258,-.1969,0;1.8258,-1.8263,0;2.4178,-1.0115,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;5.3807,-2.7067,0;4.7264,-2.8454,0;6.0524,-1.3754,0;5.982,-2.041,0;3.9067,-2.4812,0;3.5724,-1.9013,0;4.9895,-.3243,0;5.6018,-.5953,0;4.1145,-.5142,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;-1.9842,-.4442,0;-1.4867,.4233,0;-2.1692,.2383,0;

Duplicates CHEMBL101525

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101525.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101525.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101525.sdf

Formula	C₁₁H₁₅N₅O₂
MW	249.27
InChIKey	OWAOIUIZMPUSFT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.9
logP	-0.0562
PSA	74.71
MR	66.948
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.75502
PM7_Total_Energy_ev	-3074.04142
PM7_Electronic_Energy_ev	-20727.07218
PM7_Dipole_Debye	4.85617
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.375
PM7_LUMO_Energy_ev	-0.659
PM7_COSMO_Area_square_ang	264.23
PM7_COSMO_Volue_cubic_ang	285.46
PM7_Electron_Affinity_ev	0.659
PM7_Ionization_Energy_ev	9.375
PM7_Energy_Gap_ev	8.716
PM7_Global_Hardness_ev	4.358
PM7_Global_Softness_ev	0.22946305644791187
PM7_Chemical_Potential_ev	-5.017
PM7_Electronigativity_ev	5.017
PM7_Back_Donation_Energy_ev	-1.0895
PM7_Electrophilicity_ev	2.887825722808628
OPENEYE_Name	2-cyclopentyl-4,6-dimethyl-triazolo[4,5-d]pyrimidine-5,7-dione
SMILES	c12c(nn(n1)C3CCCC3)n(c(=O)n(c2=O)C)C
Canonical_SMILES	O=c1c2nn(nc2n(c(=O)n1C)C)C1CCCC1
InChI	1/C11H15N5O2/c1-14-9-8(10(17)15(2)11(14)18)12-16(13-9)7-5-3-4-6-7/h7H,3-6H2,1-2H3
InChI_3D	1S/C11H15N5O2/c1-14-9-8(10(17)15(2)11(14)18)12-16(13-9)7-5-3-4-6-7/h7H,3-6H2,1-2H3
AuxInfo	1/0/N:10,11,5,6,7,8,9,1,2,3,4,12,13,15,16,14,17,18/E:(3,4)(5,6)/rA:33nCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;s5;s6;s7s8;;;d1;d2;s9s12s13;s2s4s10;s3s4s11;d3;d4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;/rC:.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;4.9764,-2.4124,0;5.6478,-1.6691,0;4.0613,-2.0057,0;5.1453,-.7994,0;4.1678,-1.0114,0;-.0006,-3.0116,0;-1.7355,-.0104,0;1.8258,-.1969,0;1.8258,-1.8263,0;2.4178,-1.0115,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;5.3807,-2.7067,0;4.7264,-2.8454,0;6.0524,-1.3754,0;5.982,-2.041,0;3.9067,-2.4812,0;3.5724,-1.9013,0;4.9895,-.3243,0;5.6018,-.5953,0;4.1145,-.5142,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;-1.9842,-.4442,0;-1.4867,.4233,0;-2.1692,.2383,0;
Duplicates	CHEMBL101525
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101525.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101525.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101525.sdf