CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112369_t1 (13553)

Formula C₉H₁₂N₄O₂

MW 208.22

InChIKey UEGOAAXVUJWIHJ-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 3

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 0.13

logP -0.1667

PSA 72.68

MR 56.7517

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.11161

PM7_Total_Energy_ev -2602.98384

PM7_Electronic_Energy_ev -16026.24103

PM7_Dipole_Debye 2.91182

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.227

PM7_LUMO_Energy_ev -0.561

PM7_COSMO_Area_square_ang 221.28

PM7_COSMO_Volue_cubic_ang 237.44

PM7_Electron_Affinity_ev 0.561

PM7_Ionization_Energy_ev 9.227

PM7_Energy_Gap_ev 8.666

PM7_Global_Hardness_ev 4.333

PM7_Global_Softness_ev 0.23078698361412417

PM7_Chemical_Potential_ev -4.894

PM7_Electronigativity_ev 4.894

PM7_Back_Donation_Energy_ev -1.08325

PM7_Electrophilicity_ev 2.7638167551350104

OPENEYE_Name 3-methyl-1-propyl-7~{H}-purine-2,6-dione

SMILES c1[nH]c2c(n1)n(c(=O)n(c2=O)CCC)C

Canonical_SMILES CCCn1c(=O)c2[nH]cnc2n(c1=O)C

InChI 1/C9H12N4O2/c1-3-4-13-8(14)6-7(11-5-10-6)12(2)9(13)15/h5H,3-4H2,1-2H3,(H,10,11)/f/h10H

InChI_3D 1S/C9H12N4O2/c1-3-4-13-8(14)6-7(11-5-10-6)12(2)9(13)15/h5H,3-4H2,1-2H3,(H,10,11)

AuxInfo 1/1/N:6,7,8,9,1,2,3,4,5,10,11,12,13,14,15/F:m/rA:27nCCCCCCCCCNNNNOOHHHHHHHHHHHH/rB:;d2;s2;;;;s6;s8;s1s2;d1s3;s3s5s7;s4s5s9;d4;d5;s1;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-3.4704,.9845,0;-.0006,-3.0116,0;-2.603,.4871,0;-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;2.9178,-1.0115,0;-3.7192,.5508,0;-3.2217,1.4183,0;-3.9042,1.2333,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;-2.8517,.0533,0;-2.3542,.9208,0;-1.9842,-.4442,0;-1.4867,.4233,0;1.9803,.2786,0;

Duplicates CHEMBL112369_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112369_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112369_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112369_t1.sdf

Formula	C₉H₁₂N₄O₂
MW	208.22
InChIKey	UEGOAAXVUJWIHJ-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	3
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	0.13
logP	-0.1667
PSA	72.68
MR	56.7517
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.11161
PM7_Total_Energy_ev	-2602.98384
PM7_Electronic_Energy_ev	-16026.24103
PM7_Dipole_Debye	2.91182
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.227
PM7_LUMO_Energy_ev	-0.561
PM7_COSMO_Area_square_ang	221.28
PM7_COSMO_Volue_cubic_ang	237.44
PM7_Electron_Affinity_ev	0.561
PM7_Ionization_Energy_ev	9.227
PM7_Energy_Gap_ev	8.666
PM7_Global_Hardness_ev	4.333
PM7_Global_Softness_ev	0.23078698361412417
PM7_Chemical_Potential_ev	-4.894
PM7_Electronigativity_ev	4.894
PM7_Back_Donation_Energy_ev	-1.08325
PM7_Electrophilicity_ev	2.7638167551350104
OPENEYE_Name	3-methyl-1-propyl-7~{H}-purine-2,6-dione
SMILES	c1[nH]c2c(n1)n(c(=O)n(c2=O)CCC)C
Canonical_SMILES	CCCn1c(=O)c2[nH]cnc2n(c1=O)C
InChI	1/C9H12N4O2/c1-3-4-13-8(14)6-7(11-5-10-6)12(2)9(13)15/h5H,3-4H2,1-2H3,(H,10,11)/f/h10H
InChI_3D	1S/C9H12N4O2/c1-3-4-13-8(14)6-7(11-5-10-6)12(2)9(13)15/h5H,3-4H2,1-2H3,(H,10,11)
AuxInfo	1/1/N:6,7,8,9,1,2,3,4,5,10,11,12,13,14,15/F:m/rA:27nCCCCCCCCCNNNNOOHHHHHHHHHHHH/rB:;d2;s2;;;;s6;s8;s1s2;d1s3;s3s5s7;s4s5s9;d4;d5;s1;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-3.4704,.9845,0;-.0006,-3.0116,0;-2.603,.4871,0;-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;2.9178,-1.0115,0;-3.7192,.5508,0;-3.2217,1.4183,0;-3.9042,1.2333,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;-2.8517,.0533,0;-2.3542,.9208,0;-1.9842,-.4442,0;-1.4867,.4233,0;1.9803,.2786,0;
Duplicates	CHEMBL112369_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112369_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112369_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112369_t1.sdf