CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112194 (13354)

Formula C₁₃H₁₄N₄O₂

MW 258.28

InChIKey PUHQULGBXGXREB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 2

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 1.27

logP 0.7579

PSA 61.3

MR 73.356

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.54033

PM7_Total_Energy_ev -3120.88746

PM7_Electronic_Energy_ev -21668.54992

PM7_Dipole_Debye 3.38802

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.165

PM7_LUMO_Energy_ev -0.863

PM7_COSMO_Area_square_ang 266.78

PM7_COSMO_Volue_cubic_ang 293.97

PM7_Electron_Affinity_ev 0.863

PM7_Ionization_Energy_ev 9.165

PM7_Energy_Gap_ev 8.302

PM7_Global_Hardness_ev 4.151

PM7_Global_Softness_ev 0.2409058058299205

PM7_Chemical_Potential_ev -5.014

PM7_Electronigativity_ev 5.014

PM7_Back_Donation_Energy_ev -1.03775

PM7_Electrophilicity_ev 3.028209588051072

OPENEYE_Name 1-methyl-3-propyl-purino[7,8-a]pyridine-2,4-dione

SMILES c12c(nc3n1cccc3)n(c(=O)n(c2=O)CCC)C

Canonical_SMILES CCCn1c(=O)n(C)c2c(c1=O)n1ccccc1n2

InChI 1/C13H14N4O2/c1-3-7-17-12(18)10-11(15(2)13(17)19)14-9-6-4-5-8-16(9)10/h4-6,8H,3,7H2,1-2H3

InChI_3D 1S/C13H14N4O2/c1-3-7-17-12(18)10-11(15(2)13(17)19)14-9-6-4-5-8-16(9)10/h4-6,8H,3,7H2,1-2H3

AuxInfo 1/0/N:10,11,12,5,6,4,13,7,3,1,2,8,9,14,16,15,17,18,19/rA:33nCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHH/rB:d1;;s3;d4;s5;d6;s1;;;;s10;s12;s2d3;s1s3s7;s2s9s11;s8s9s13;d8;d9;s4;s5;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;/rC: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;4.5871,1.6839,0;5.9474,-2.4849,0;5.2851,-1.7356,0;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;.527,1.2188,0;-.4884,.107,0;-.0302,-1.3284,0;1.4445,-1.651,0;6.9843,-2.9031,0;6.235,-3.5653,0;6.9407,-3.6088,0;4.1125,1.8415,0;5.0616,1.5264,0;4.7446,2.1585,0;5.5727,-2.816,0;6.322,-2.1538,0;4.9105,-2.0667,0;5.6598,-1.4045,0;

Duplicates CHEMBL112194

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112194.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112194.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112194.sdf

Formula	C₁₃H₁₄N₄O₂
MW	258.28
InChIKey	PUHQULGBXGXREB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	2
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	1.27
logP	0.7579
PSA	61.3
MR	73.356
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.54033
PM7_Total_Energy_ev	-3120.88746
PM7_Electronic_Energy_ev	-21668.54992
PM7_Dipole_Debye	3.38802
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.165
PM7_LUMO_Energy_ev	-0.863
PM7_COSMO_Area_square_ang	266.78
PM7_COSMO_Volue_cubic_ang	293.97
PM7_Electron_Affinity_ev	0.863
PM7_Ionization_Energy_ev	9.165
PM7_Energy_Gap_ev	8.302
PM7_Global_Hardness_ev	4.151
PM7_Global_Softness_ev	0.2409058058299205
PM7_Chemical_Potential_ev	-5.014
PM7_Electronigativity_ev	5.014
PM7_Back_Donation_Energy_ev	-1.03775
PM7_Electrophilicity_ev	3.028209588051072
OPENEYE_Name	1-methyl-3-propyl-purino[7,8-a]pyridine-2,4-dione
SMILES	c12c(nc3n1cccc3)n(c(=O)n(c2=O)CCC)C
Canonical_SMILES	CCCn1c(=O)n(C)c2c(c1=O)n1ccccc1n2
InChI	1/C13H14N4O2/c1-3-7-17-12(18)10-11(15(2)13(17)19)14-9-6-4-5-8-16(9)10/h4-6,8H,3,7H2,1-2H3
InChI_3D	1S/C13H14N4O2/c1-3-7-17-12(18)10-11(15(2)13(17)19)14-9-6-4-5-8-16(9)10/h4-6,8H,3,7H2,1-2H3
AuxInfo	1/0/N:10,11,12,5,6,4,13,7,3,1,2,8,9,14,16,15,17,18,19/rA:33nCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHH/rB:d1;;s3;d4;s5;d6;s1;;;;s10;s12;s2d3;s1s3s7;s2s9s11;s8s9s13;d8;d9;s4;s5;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;/rC: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;4.5871,1.6839,0;5.9474,-2.4849,0;5.2851,-1.7356,0;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;.527,1.2188,0;-.4884,.107,0;-.0302,-1.3284,0;1.4445,-1.651,0;6.9843,-2.9031,0;6.235,-3.5653,0;6.9407,-3.6088,0;4.1125,1.8415,0;5.0616,1.5264,0;4.7446,2.1585,0;5.5727,-2.816,0;6.322,-2.1538,0;4.9105,-2.0667,0;5.6598,-1.4045,0;
Duplicates	CHEMBL112194
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112194.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112194.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112194.sdf