CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112098 (13234)

Formula C₂₃H₂₆N₄O₂

MW 390.48

InChIKey GWMULTMVYLNOQD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.53

logP 3.5667

PSA 61.3

MR 117.113

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.67955

PM7_Total_Energy_ev -4511.50898

PM7_Electronic_Energy_ev -40276.39249

PM7_Dipole_Debye 4.62643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.045

PM7_LUMO_Energy_ev -0.708

PM7_COSMO_Area_square_ang 402.37

PM7_COSMO_Volue_cubic_ang 476.87

PM7_Electron_Affinity_ev 0.708

PM7_Ionization_Energy_ev 9.045

PM7_Energy_Gap_ev 8.337

PM7_Global_Hardness_ev 4.1685

PM7_Global_Softness_ev 0.23989444644356483

PM7_Chemical_Potential_ev -4.8765

PM7_Electronigativity_ev 4.8765

PM7_Back_Donation_Energy_ev -1.042125

PM7_Electrophilicity_ev 2.8523752249010434

OPENEYE_Name 1-benzyl-8-~{tert}-butyl-3-propyl-purino[7,8-a]pyridine-2,4-dione

SMILES c1ccc(cc1)Cn2c3c(c(=O)n(c2=O)CCC)n4c(n3)cc(cc4)C(C)(C)C

Canonical_SMILES CCCn1c(=O)c2n3ccc(cc3nc2n(c1=O)Cc1ccccc1)C(C)(C)C

InChI 1/C23H26N4O2/c1-5-12-26-21(28)19-20(27(22(26)29)15-16-9-7-6-8-10-16)24-18-14-17(23(2,3)4)11-13-25(18)19/h6-11,13-14H,5,12,15H2,1-4H3

InChI_3D 1S/C23H26N4O2/c1-5-12-26-21(28)19-20(27(22(26)29)15-16-9-7-6-8-10-16)24-18-14-17(23(2,3)4)11-13-25(18)19/h6-11,13-14H,5,12,15H2,1-4H3

AuxInfo 1/0/N:16,17,18,19,21,1,2,3,4,5,11,22,12,10,20,6,14,9,7,8,13,15,23,24,25,27,26,28,29/E:(2,3,4)(7,8)(9,10)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s9;;d11;s7;d10s11;;;;;;s6;s16;s21;s14s17s18s19;s8d9;s7s9s12;s8s15s20;s13s15s22;d13;d15;s1;s2;s3;s4;s5;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;/rC:5.5358,4.5409,0;6.2023,3.7954,0;4.5557,4.3422,0;5.8855,2.8414,0;4.2389,3.3882,0;4.9022,2.633,0;2.9631,-.4326,0;3.2835,.528,0;1.6566,.5296,0;.6786,.7423,0;.3065,-.9587,0;1.2916,-1.175,0;3.631,-1.1862,0;;4.9434,-.0258,0;6.6096,-3.2342,0;-1.4956,1.3512,0;-2.6863,.5883,0;-1.9234,-.6025,0;4.5871,1.6839,0;5.9474,-2.4849,0;5.2851,-1.7356,0;-1.7095,.3744,0;2.4666,1.122,0;1.9631,-.4291,0;4.2719,.7349,0;4.6229,-.9863,0;3.3132,-2.1344,0;5.9234,.1734,0;5.6934,5.0154,0;6.6919,3.8969,0;4.2241,4.7164,0;6.2188,2.4687,0;3.7489,3.2889,0;.527,1.2188,0;-.0302,-1.3284,0;1.4445,-1.651,0;6.9843,-2.9031,0;6.235,-3.5653,0;6.9407,-3.6088,0;-1.984,1.4582,0;-1.0071,1.2442,0;-1.3886,1.8396,0;-2.7933,.0998,0;-2.5794,1.0767,0;-3.1748,.6952,0;-2.4118,-.4955,0;-1.435,-.7095,0;-2.0304,-1.0909,0;5.0616,1.5264,0;4.1125,1.8415,0;5.5727,-2.816,0;6.322,-2.1538,0;4.9105,-2.0667,0;5.6598,-1.4045,0;

Duplicates CHEMBL112098

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112098.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112098.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112098.sdf

Formula	C₂₃H₂₆N₄O₂
MW	390.48
InChIKey	GWMULTMVYLNOQD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.53
logP	3.5667
PSA	61.3
MR	117.113
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.67955
PM7_Total_Energy_ev	-4511.50898
PM7_Electronic_Energy_ev	-40276.39249
PM7_Dipole_Debye	4.62643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.045
PM7_LUMO_Energy_ev	-0.708
PM7_COSMO_Area_square_ang	402.37
PM7_COSMO_Volue_cubic_ang	476.87
PM7_Electron_Affinity_ev	0.708
PM7_Ionization_Energy_ev	9.045
PM7_Energy_Gap_ev	8.337
PM7_Global_Hardness_ev	4.1685
PM7_Global_Softness_ev	0.23989444644356483
PM7_Chemical_Potential_ev	-4.8765
PM7_Electronigativity_ev	4.8765
PM7_Back_Donation_Energy_ev	-1.042125
PM7_Electrophilicity_ev	2.8523752249010434
OPENEYE_Name	1-benzyl-8-~{tert}-butyl-3-propyl-purino[7,8-a]pyridine-2,4-dione
SMILES	c1ccc(cc1)Cn2c3c(c(=O)n(c2=O)CCC)n4c(n3)cc(cc4)C(C)(C)C
Canonical_SMILES	CCCn1c(=O)c2n3ccc(cc3nc2n(c1=O)Cc1ccccc1)C(C)(C)C
InChI	1/C23H26N4O2/c1-5-12-26-21(28)19-20(27(22(26)29)15-16-9-7-6-8-10-16)24-18-14-17(23(2,3)4)11-13-25(18)19/h6-11,13-14H,5,12,15H2,1-4H3
InChI_3D	1S/C23H26N4O2/c1-5-12-26-21(28)19-20(27(22(26)29)15-16-9-7-6-8-10-16)24-18-14-17(23(2,3)4)11-13-25(18)19/h6-11,13-14H,5,12,15H2,1-4H3
AuxInfo	1/0/N:16,17,18,19,21,1,2,3,4,5,11,22,12,10,20,6,14,9,7,8,13,15,23,24,25,27,26,28,29/E:(2,3,4)(7,8)(9,10)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s9;;d11;s7;d10s11;;;;;;s6;s16;s21;s14s17s18s19;s8d9;s7s9s12;s8s15s20;s13s15s22;d13;d15;s1;s2;s3;s4;s5;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;/rC:5.5358,4.5409,0;6.2023,3.7954,0;4.5557,4.3422,0;5.8855,2.8414,0;4.2389,3.3882,0;4.9022,2.633,0;2.9631,-.4326,0;3.2835,.528,0;1.6566,.5296,0;.6786,.7423,0;.3065,-.9587,0;1.2916,-1.175,0;3.631,-1.1862,0;;4.9434,-.0258,0;6.6096,-3.2342,0;-1.4956,1.3512,0;-2.6863,.5883,0;-1.9234,-.6025,0;4.5871,1.6839,0;5.9474,-2.4849,0;5.2851,-1.7356,0;-1.7095,.3744,0;2.4666,1.122,0;1.9631,-.4291,0;4.2719,.7349,0;4.6229,-.9863,0;3.3132,-2.1344,0;5.9234,.1734,0;5.6934,5.0154,0;6.6919,3.8969,0;4.2241,4.7164,0;6.2188,2.4687,0;3.7489,3.2889,0;.527,1.2188,0;-.0302,-1.3284,0;1.4445,-1.651,0;6.9843,-2.9031,0;6.235,-3.5653,0;6.9407,-3.6088,0;-1.984,1.4582,0;-1.0071,1.2442,0;-1.3886,1.8396,0;-2.7933,.0998,0;-2.5794,1.0767,0;-3.1748,.6952,0;-2.4118,-.4955,0;-1.435,-.7095,0;-2.0304,-1.0909,0;5.0616,1.5264,0;4.1125,1.8415,0;5.5727,-2.816,0;6.322,-2.1538,0;4.9105,-2.0667,0;5.6598,-1.4045,0;
Duplicates	CHEMBL112098
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112098.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112098.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112098.sdf