CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105134_t1 (5337)

Formula C₁₀H₁₂N₄O₂

MW 220.23

InChIKey SZMWFUBOZRDQPO-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.2

logP -0.1623

PSA 72.68

MR 59.6037

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.99242

PM7_Total_Energy_ev -2724.78281

PM7_Electronic_Energy_ev -16859.87782

PM7_Dipole_Debye 3.98362

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.123

PM7_LUMO_Energy_ev -0.458

PM7_COSMO_Area_square_ang 239.78

PM7_COSMO_Volue_cubic_ang 251.66

PM7_Electron_Affinity_ev 0.458

PM7_Ionization_Energy_ev 9.123

PM7_Energy_Gap_ev 8.665

PM7_Global_Hardness_ev 4.3325

PM7_Global_Softness_ev 0.2308136180034622

PM7_Chemical_Potential_ev -4.7905

PM7_Electronigativity_ev 4.7905

PM7_Back_Donation_Energy_ev -1.083125

PM7_Electrophilicity_ev 2.6484581938834393

OPENEYE_Name 8-cyclopropyl-1,3-dimethyl-7~{H}-purine-2,6-dione

SMILES c12c(nc([nH]1)C3CC3)n(c(=O)n(c2=O)C)C

Canonical_SMILES Cn1c2nc([nH]c2c(=O)n(c1=O)C)C1CC1

InChI 1/C10H12N4O2/c1-13-8-6(9(15)14(2)10(13)16)11-7(12-8)5-3-4-5/h5H,3-4H2,1-2H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H12N4O2/c1-13-8-6(9(15)14(2)10(13)16)11-7(12-8)5-3-4-5/h5H,3-4H2,1-2H3,(H,11,12)

AuxInfo 1/1/N:9,10,6,7,8,1,3,2,4,5,11,12,13,14,15,16/E:(3,4)/F:m/E:m/rA:28nCCCCCCCCCCNNNNOOHHHHHHHHHHHH/rB:d1;;s1;;;s6;s3s6s7;;;s1s3;s2d3;s2s5s9;s4s5s10;d4;d5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;/rC:.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;3.5925,-1.998,0;4.3588,-1.3554,0;3.4178,-1.0114,0;-.0006,-3.0116,0;-1.7355,-.0104,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;3.8426,-2.431,0;3.1228,-2.1692,0;4.6092,-.9227,0;4.7416,-1.6771,0;3.505,-.5191,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;-1.9842,-.4442,0;-1.4867,.4233,0;-2.1692,.2383,0;1.9803,.2786,0;

Duplicates CHEMBL105134_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105134_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105134_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105134_t1.sdf

Formula	C₁₀H₁₂N₄O₂
MW	220.23
InChIKey	SZMWFUBOZRDQPO-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.2
logP	-0.1623
PSA	72.68
MR	59.6037
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.99242
PM7_Total_Energy_ev	-2724.78281
PM7_Electronic_Energy_ev	-16859.87782
PM7_Dipole_Debye	3.98362
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.123
PM7_LUMO_Energy_ev	-0.458
PM7_COSMO_Area_square_ang	239.78
PM7_COSMO_Volue_cubic_ang	251.66
PM7_Electron_Affinity_ev	0.458
PM7_Ionization_Energy_ev	9.123
PM7_Energy_Gap_ev	8.665
PM7_Global_Hardness_ev	4.3325
PM7_Global_Softness_ev	0.2308136180034622
PM7_Chemical_Potential_ev	-4.7905
PM7_Electronigativity_ev	4.7905
PM7_Back_Donation_Energy_ev	-1.083125
PM7_Electrophilicity_ev	2.6484581938834393
OPENEYE_Name	8-cyclopropyl-1,3-dimethyl-7~{H}-purine-2,6-dione
SMILES	c12c(nc([nH]1)C3CC3)n(c(=O)n(c2=O)C)C
Canonical_SMILES	Cn1c2nc([nH]c2c(=O)n(c1=O)C)C1CC1
InChI	1/C10H12N4O2/c1-13-8-6(9(15)14(2)10(13)16)11-7(12-8)5-3-4-5/h5H,3-4H2,1-2H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H12N4O2/c1-13-8-6(9(15)14(2)10(13)16)11-7(12-8)5-3-4-5/h5H,3-4H2,1-2H3,(H,11,12)
AuxInfo	1/1/N:9,10,6,7,8,1,3,2,4,5,11,12,13,14,15,16/E:(3,4)/F:m/E:m/rA:28nCCCCCCCCCCNNNNOOHHHHHHHHHHHH/rB:d1;;s1;;;s6;s3s6s7;;;s1s3;s2d3;s2s5s9;s4s5s10;d4;d5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;/rC:.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;3.5925,-1.998,0;4.3588,-1.3554,0;3.4178,-1.0114,0;-.0006,-3.0116,0;-1.7355,-.0104,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;3.8426,-2.431,0;3.1228,-2.1692,0;4.6092,-.9227,0;4.7416,-1.6771,0;3.505,-.5191,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;-1.9842,-.4442,0;-1.4867,.4233,0;-2.1692,.2383,0;1.9803,.2786,0;
Duplicates	CHEMBL105134_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105134_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105134_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105134_t1.sdf