CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06479 (5875)

Formula C₁₅H₂₂N₄O₃

MW 306.36

InChIKey RBQOQRRFDPXAGN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 7

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 1.05

logP 1.066

PSA 78.89

MR 85.888

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.66382

PM7_Total_Energy_ev -3770.81267

PM7_Electronic_Energy_ev -28497.29721

PM7_Dipole_Debye 5.25815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.951

PM7_LUMO_Energy_ev -0.369

PM7_COSMO_Area_square_ang 336.24

PM7_COSMO_Volue_cubic_ang 375.44

PM7_Electron_Affinity_ev 0.369

PM7_Ionization_Energy_ev 8.951

PM7_Energy_Gap_ev 8.582

PM7_Global_Hardness_ev 4.291

PM7_Global_Softness_ev 0.23304591004427871

PM7_Chemical_Potential_ev -4.66

PM7_Electronigativity_ev 4.66

PM7_Back_Donation_Energy_ev -1.07275

PM7_Electrophilicity_ev 2.5303658820787693

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

SMILES c1nc2c(n1CCC)c(=O)n(c(=O)n2C)CCCCC(=O)C

Canonical_SMILES CCCn1cnc2c1c(=O)n(CCCCC(=O)C)c(=O)n2C

InChI 1/C15H22N4O3/c1-4-8-18-10-16-13-12(18)14(21)19(15(22)17(13)3)9-6-5-7-11(2)20/h10H,4-9H2,1-3H3

InChI_3D 1S/C15H22N4O3/c1-4-8-18-10-16-13-12(18)14(21)19(15(22)17(13)3)9-6-5-7-11(2)20/h10H,4-9H2,1-3H3

AuxInfo 1/0/N:8,7,9,11,12,13,10,14,15,1,6,2,3,4,5,16,18,17,19,22,20,21/rA:44nCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;;;s6;s8;s10;s12;s11;s13;d1s3;s1s2s14;s3s5s9;s4s5s15;d4;d5;d6;s1;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/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;2.753,2.6562,0;-.0006,-3.0116,0;-4.3379,1.482,0;2.4439,1.7052,0;-3.4704,.9845,0;-2.603,.4871,0;2.1349,.7541,0;-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;3.2285,2.5017,0;2.2774,2.8108,0;2.9075,3.1318,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;-4.5866,1.0483,0;-4.0892,1.9157,0;1.9684,1.8597,0;2.9194,1.5507,0;-3.7192,.5508,0;-3.2217,1.4183,0;-2.3542,.9208,0;-2.8517,.0533,0;2.6104,.5996,0;1.6593,.9087,0;-1.4867,.4233,0;-1.9842,-.4442,0;

Duplicates DB06479

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06479.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06479.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06479.sdf

Formula	C₁₅H₂₂N₄O₃
MW	306.36
InChIKey	RBQOQRRFDPXAGN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	7
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	1.05
logP	1.066
PSA	78.89
MR	85.888
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.66382
PM7_Total_Energy_ev	-3770.81267
PM7_Electronic_Energy_ev	-28497.29721
PM7_Dipole_Debye	5.25815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.951
PM7_LUMO_Energy_ev	-0.369
PM7_COSMO_Area_square_ang	336.24
PM7_COSMO_Volue_cubic_ang	375.44
PM7_Electron_Affinity_ev	0.369
PM7_Ionization_Energy_ev	8.951
PM7_Energy_Gap_ev	8.582
PM7_Global_Hardness_ev	4.291
PM7_Global_Softness_ev	0.23304591004427871
PM7_Chemical_Potential_ev	-4.66
PM7_Electronigativity_ev	4.66
PM7_Back_Donation_Energy_ev	-1.07275
PM7_Electrophilicity_ev	2.5303658820787693
OPENEYE_Name	3-methyl-1-(5-oxohexyl)-7-propyl-purine-2,6-dione
SMILES	c1nc2c(n1CCC)c(=O)n(c(=O)n2C)CCCCC(=O)C
Canonical_SMILES	CCCn1cnc2c1c(=O)n(CCCCC(=O)C)c(=O)n2C
InChI	1/C15H22N4O3/c1-4-8-18-10-16-13-12(18)14(21)19(15(22)17(13)3)9-6-5-7-11(2)20/h10H,4-9H2,1-3H3
InChI_3D	1S/C15H22N4O3/c1-4-8-18-10-16-13-12(18)14(21)19(15(22)17(13)3)9-6-5-7-11(2)20/h10H,4-9H2,1-3H3
AuxInfo	1/0/N:8,7,9,11,12,13,10,14,15,1,6,2,3,4,5,16,18,17,19,22,20,21/rA:44nCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;;;s6;s8;s10;s12;s11;s13;d1s3;s1s2s14;s3s5s9;s4s5s15;d4;d5;d6;s1;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/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;2.753,2.6562,0;-.0006,-3.0116,0;-4.3379,1.482,0;2.4439,1.7052,0;-3.4704,.9845,0;-2.603,.4871,0;2.1349,.7541,0;-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;3.2285,2.5017,0;2.2774,2.8108,0;2.9075,3.1318,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;-4.5866,1.0483,0;-4.0892,1.9157,0;1.9684,1.8597,0;2.9194,1.5507,0;-3.7192,.5508,0;-3.2217,1.4183,0;-2.3542,.9208,0;-2.8517,.0533,0;2.6104,.5996,0;1.6593,.9087,0;-1.4867,.4233,0;-1.9842,-.4442,0;
Duplicates	DB06479
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06479.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06479.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06479.sdf