CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00806 (914)

Formula C₁₃H₁₈N₄O₃

MW 278.31

InChIKey BYPFEZZEUUWMEJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.16

logP 0.193

PSA 78.89

MR 76.274

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.34599

PM7_Total_Energy_ev -3470.82255

PM7_Electronic_Energy_ev -24517.57339

PM7_Dipole_Debye 4.99661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.994

PM7_LUMO_Energy_ev -0.395

PM7_COSMO_Area_square_ang 300.56

PM7_COSMO_Volue_cubic_ang 331.24

PM7_Electron_Affinity_ev 0.395

PM7_Ionization_Energy_ev 8.994

PM7_Energy_Gap_ev 8.599

PM7_Global_Hardness_ev 4.2995

PM7_Global_Softness_ev 0.23258518432375858

PM7_Chemical_Potential_ev -4.6945

PM7_Electronigativity_ev 4.6945

PM7_Back_Donation_Energy_ev -1.074875

PM7_Electrophilicity_ev 2.5628945516920574

OPENEYE_Name 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione

SMILES c1nc2c(n1C)c(=O)n(c(=O)n2C)CCCCC(=O)C

Canonical_SMILES CC(=O)CCCCn1c(=O)c2n(C)cnc2n(c1=O)C

InChI 1/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3

InChI_3D 1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3

AuxInfo 1/0/N:7,8,9,11,12,10,13,1,6,2,3,4,5,14,15,16,17,20,18,19/rA:38nCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;;;s6;s10;s11;s12;d1s3;s1s2s8;s3s5s9;s4s5s13;d4;d5;d6;s1;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-5.2054,1.9795,0;-6.07,1.477,0;2.1349,.7541,0;-.0006,-3.0116,0;-4.3379,1.482,0;-3.4704,.9845,0;-2.603,.4871,0;-1.7355,-.0104,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;-5.2083,2.9795,0;2.9178,-1.0115,0;-6.3212,1.9093,0;-5.8187,1.0447,0;-6.5022,1.2257,0;1.6593,.9087,0;2.6104,.5996,0;2.2894,1.2297,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;-4.5866,1.0483,0;-4.0892,1.9157,0;-3.7192,.5508,0;-3.2217,1.4183,0;-2.3542,.9208,0;-2.8517,.0533,0;-1.4867,.4233,0;-1.9842,-.4442,0;

Duplicates DB00806

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00806.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00806.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00806.sdf

Formula	C₁₃H₁₈N₄O₃
MW	278.31
InChIKey	BYPFEZZEUUWMEJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.16
logP	0.193
PSA	78.89
MR	76.274
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.34599
PM7_Total_Energy_ev	-3470.82255
PM7_Electronic_Energy_ev	-24517.57339
PM7_Dipole_Debye	4.99661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.994
PM7_LUMO_Energy_ev	-0.395
PM7_COSMO_Area_square_ang	300.56
PM7_COSMO_Volue_cubic_ang	331.24
PM7_Electron_Affinity_ev	0.395
PM7_Ionization_Energy_ev	8.994
PM7_Energy_Gap_ev	8.599
PM7_Global_Hardness_ev	4.2995
PM7_Global_Softness_ev	0.23258518432375858
PM7_Chemical_Potential_ev	-4.6945
PM7_Electronigativity_ev	4.6945
PM7_Back_Donation_Energy_ev	-1.074875
PM7_Electrophilicity_ev	2.5628945516920574
OPENEYE_Name	3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione
SMILES	c1nc2c(n1C)c(=O)n(c(=O)n2C)CCCCC(=O)C
Canonical_SMILES	CC(=O)CCCCn1c(=O)c2n(C)cnc2n(c1=O)C
InChI	1/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3
InChI_3D	1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3
AuxInfo	1/0/N:7,8,9,11,12,10,13,1,6,2,3,4,5,14,15,16,17,20,18,19/rA:38nCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;;;s6;s10;s11;s12;d1s3;s1s2s8;s3s5s9;s4s5s13;d4;d5;d6;s1;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-5.2054,1.9795,0;-6.07,1.477,0;2.1349,.7541,0;-.0006,-3.0116,0;-4.3379,1.482,0;-3.4704,.9845,0;-2.603,.4871,0;-1.7355,-.0104,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;-5.2083,2.9795,0;2.9178,-1.0115,0;-6.3212,1.9093,0;-5.8187,1.0447,0;-6.5022,1.2257,0;1.6593,.9087,0;2.6104,.5996,0;2.2894,1.2297,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;-4.5866,1.0483,0;-4.0892,1.9157,0;-3.7192,.5508,0;-3.2217,1.4183,0;-2.3542,.9208,0;-2.8517,.0533,0;-1.4867,.4233,0;-1.9842,-.4442,0;
Duplicates	DB00806
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00806.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00806.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00806.sdf