CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110304_s0_p0 (11136)

Formula C₁₂H₂₀N₄O₂

MW 252.32

InChIKey AGPCTXLRRJTGBX-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.61

logP 0.4271

PSA 65.01

MR 83.7087

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.05517

PM7_Total_Energy_ev -3078.82868

PM7_Electronic_Energy_ev -21904.99195

PM7_Dipole_Debye 5.50125

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.583

PM7_LUMO_Energy_ev 0.208

PM7_COSMO_Area_square_ang 283.96

PM7_COSMO_Volue_cubic_ang 313.94

PM7_Electron_Affinity_ev -0.208

PM7_Ionization_Energy_ev 9.583

PM7_Energy_Gap_ev 9.791

PM7_Global_Hardness_ev 4.8955

PM7_Global_Softness_ev 0.2042692268409764

PM7_Chemical_Potential_ev -4.6875

PM7_Electronigativity_ev 4.6875

PM7_Back_Donation_Energy_ev -1.223875

PM7_Electrophilicity_ev 2.244168751915024

OPENEYE_Name (4~{R},5~{S})-1-butyl-3-propyl-5,9-dihydro-4~{H}-purine-2,6-dione

SMILES C1=NC2C(=O)N(C(=O)N(C2N1)CCC)CCCC

Canonical_SMILES CCCCN1C(=O)N(CCC)[C@@H]2[C@@H](C1=O)N=CN2

InChI 1/C12H20N4O2/c1-3-5-7-16-11(17)9-10(14-8-13-9)15(6-4-2)12(16)18/h8-10H,3-7H2,1-2H3,(H,13,14)/f/h14H

InChI_3D 1S/C12H20N4O2/c1-3-5-7-16-11(17)9-10(14-8-13-9)15(6-4-2)12(16)18/h8-10H,3-7H2,1-2H3,(H,13,14)/t9-,10+/m0/s1

AuxInfo 1/1/N:6,7,8,9,10,11,12,1,4,5,2,3,13,14,16,15,17,18/F:m/rA:38cCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;;;s6;s7;s8;s9;s10;d1s4;s1s5;s2s3s12;s3s5s11;d2;d3;s1;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;/rC:2.4178,-1.0115,0;;-.868,-1.5137,0;.868,-.5079,0;.868,-1.515,0;-4.3379,1.482,0;-.0017,-5.0116,0;-3.4704,.9845,0;-.0011,-4.0116,0;-2.603,.4871,0;-.0006,-3.0116,0;-1.7355,-.0104,0;1.8258,-.1969,0;1.8258,-1.8263,0;-.868,-.5079,0;0,-2.0116,0;0,1,0;-1.7333,-2.0149,0;2.9178,-1.0115,0;.9218,-.0108,0;.9193,-2.0124,0;-4.5866,1.0483,0;-4.0892,1.9157,0;-4.7716,1.7307,0;-.5017,-5.0113,0;.4983,-5.0119,0;-.002,-5.5116,0;-3.7192,.5508,0;-3.2217,1.4183,0;-.5011,-4.0113,0;.4989,-4.0119,0;-2.3542,.9208,0;-2.8517,.0533,0;-.5006,-3.0113,0;.4994,-3.0119,0;-1.4867,.4233,0;-1.9842,-.4442,0;1.9803,-2.3018,0;

Duplicates CHEMBL110304_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110304_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110304_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110304_s0_p0.sdf

Formula	C₁₂H₂₀N₄O₂
MW	252.32
InChIKey	AGPCTXLRRJTGBX-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.61
logP	0.4271
PSA	65.01
MR	83.7087
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.05517
PM7_Total_Energy_ev	-3078.82868
PM7_Electronic_Energy_ev	-21904.99195
PM7_Dipole_Debye	5.50125
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.583
PM7_LUMO_Energy_ev	0.208
PM7_COSMO_Area_square_ang	283.96
PM7_COSMO_Volue_cubic_ang	313.94
PM7_Electron_Affinity_ev	-0.208
PM7_Ionization_Energy_ev	9.583
PM7_Energy_Gap_ev	9.791
PM7_Global_Hardness_ev	4.8955
PM7_Global_Softness_ev	0.2042692268409764
PM7_Chemical_Potential_ev	-4.6875
PM7_Electronigativity_ev	4.6875
PM7_Back_Donation_Energy_ev	-1.223875
PM7_Electrophilicity_ev	2.244168751915024
OPENEYE_Name	(4~{R},5~{S})-1-butyl-3-propyl-5,9-dihydro-4~{H}-purine-2,6-dione
SMILES	C1=NC2C(=O)N(C(=O)N(C2N1)CCC)CCCC
Canonical_SMILES	CCCCN1C(=O)N(CCC)[C@@H]2[C@@H](C1=O)N=CN2
InChI	1/C12H20N4O2/c1-3-5-7-16-11(17)9-10(14-8-13-9)15(6-4-2)12(16)18/h8-10H,3-7H2,1-2H3,(H,13,14)/f/h14H
InChI_3D	1S/C12H20N4O2/c1-3-5-7-16-11(17)9-10(14-8-13-9)15(6-4-2)12(16)18/h8-10H,3-7H2,1-2H3,(H,13,14)/t9-,10+/m0/s1
AuxInfo	1/1/N:6,7,8,9,10,11,12,1,4,5,2,3,13,14,16,15,17,18/F:m/rA:38cCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;;;s6;s7;s8;s9;s10;d1s4;s1s5;s2s3s12;s3s5s11;d2;d3;s1;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;/rC:2.4178,-1.0115,0;;-.868,-1.5137,0;.868,-.5079,0;.868,-1.515,0;-4.3379,1.482,0;-.0017,-5.0116,0;-3.4704,.9845,0;-.0011,-4.0116,0;-2.603,.4871,0;-.0006,-3.0116,0;-1.7355,-.0104,0;1.8258,-.1969,0;1.8258,-1.8263,0;-.868,-.5079,0;0,-2.0116,0;0,1,0;-1.7333,-2.0149,0;2.9178,-1.0115,0;.9218,-.0108,0;.9193,-2.0124,0;-4.5866,1.0483,0;-4.0892,1.9157,0;-4.7716,1.7307,0;-.5017,-5.0113,0;.4983,-5.0119,0;-.002,-5.5116,0;-3.7192,.5508,0;-3.2217,1.4183,0;-.5011,-4.0113,0;.4989,-4.0119,0;-2.3542,.9208,0;-2.8517,.0533,0;-.5006,-3.0113,0;.4994,-3.0119,0;-1.4867,.4233,0;-1.9842,-.4442,0;1.9803,-2.3018,0;
Duplicates	CHEMBL110304_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110304_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110304_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110304_s0_p0.sdf