CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00577_p0_t0 (628)

Formula C₁₃H₂₀N₆O₄

MW 324.34

InChIKey HDOVUKNUBWVHOX-PDWSVUOVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 10

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.51

logP 0.4839

PSA 151.14

MR 82.5415

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.59547

PM7_Total_Energy_ev -4163.98175

PM7_Electronic_Energy_ev -32776.99656

PM7_Dipole_Debye 15.9846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.78

PM7_LUMO_Energy_ev -0.059

PM7_COSMO_Area_square_ang 304.28

PM7_COSMO_Volue_cubic_ang 375.21

PM7_Electron_Affinity_ev 0.059

PM7_Ionization_Energy_ev 8.78

PM7_Energy_Gap_ev 8.721

PM7_Global_Hardness_ev 4.3605

PM7_Global_Softness_ev 0.2293314986813439

PM7_Chemical_Potential_ev -4.4195

PM7_Electronigativity_ev 4.4195

PM7_Back_Donation_Energy_ev -1.090125

PM7_Electrophilicity_ev 2.2396491514734547

OPENEYE_Name 2-[(2-amino-6-oxo-3~{H}-purin-9-yl)methoxy]ethyl (2~{S})-2-amino-3-methyl-butanoate

SMILES c1nc2c(n1COCCOC(=O)C(C(C)C)N)[nH]c(nc2=O)N

Canonical_SMILES CC([C@@H](C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O)N)C

InChI 1/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/f/h17H,15H2

InChI_3D 1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1

AuxInfo 1/1/N:7,8,10,9,1,11,13,12,2,3,4,6,5,19,18,14,17,15,16,20,21,23,22/E:(1,2)/F:m/E:m/rA:43cCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;;;s9;;s6;s7s8s12;d1s2;s4d5;s1s3s11;s3s5;s5;s12;d4;d6;s6s9;s10s11;s1;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s17;s18;s18;s19;s19;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;4.3488,-6.7896,0;4.944,-4.6342,0;6.3563,-4.5603,0;3.0617,-5.6306,0;2.7527,-4.6795,0;2.1348,-2.7774,0;5.018,-6.0465,0;5.6871,-5.3034,0;1.8258,-.1969,0;-.868,-.5079,0;1.8258,-1.8263,0;0,-2.0116,0;-1.7333,-2.0149,0;5.7611,-6.7157,0;0,1,0;4.6578,-7.7407,0;3.3707,-6.5817,0;2.4437,-3.7284,0;2.9178,-1.0115,0;4.6094,-5.0058,0;5.2786,-4.2627,0;4.5725,-4.2996,0;5.9847,-4.2257,0;6.7278,-4.8949,0;6.6909,-4.1887,0;2.5861,-5.7851,0;3.5372,-5.4761,0;2.2772,-4.834,0;3.2282,-4.525,0;2.6103,-2.6229,0;1.6592,-2.9319,0;4.6464,-5.7119,0;6.0587,-5.638,0;-.0003,-2.5116,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;5.6571,-7.2047,0;6.2366,-6.5612,0;

Duplicates DB00577_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00577_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00577_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00577_p0_t0.sdf

Formula	C₁₃H₂₀N₆O₄
MW	324.34
InChIKey	HDOVUKNUBWVHOX-PDWSVUOVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	10
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.51
logP	0.4839
PSA	151.14
MR	82.5415
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.59547
PM7_Total_Energy_ev	-4163.98175
PM7_Electronic_Energy_ev	-32776.99656
PM7_Dipole_Debye	15.9846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.78
PM7_LUMO_Energy_ev	-0.059
PM7_COSMO_Area_square_ang	304.28
PM7_COSMO_Volue_cubic_ang	375.21
PM7_Electron_Affinity_ev	0.059
PM7_Ionization_Energy_ev	8.78
PM7_Energy_Gap_ev	8.721
PM7_Global_Hardness_ev	4.3605
PM7_Global_Softness_ev	0.2293314986813439
PM7_Chemical_Potential_ev	-4.4195
PM7_Electronigativity_ev	4.4195
PM7_Back_Donation_Energy_ev	-1.090125
PM7_Electrophilicity_ev	2.2396491514734547
OPENEYE_Name	2-[(2-amino-6-oxo-3~{H}-purin-9-yl)methoxy]ethyl (2~{S})-2-amino-3-methyl-butanoate
SMILES	c1nc2c(n1COCCOC(=O)C(C(C)C)N)[nH]c(nc2=O)N
Canonical_SMILES	CC([C@@H](C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O)N)C
InChI	1/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/f/h17H,15H2
InChI_3D	1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1
AuxInfo	1/1/N:7,8,10,9,1,11,13,12,2,3,4,6,5,19,18,14,17,15,16,20,21,23,22/E:(1,2)/F:m/E:m/rA:43cCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;;;s9;;s6;s7s8s12;d1s2;s4d5;s1s3s11;s3s5;s5;s12;d4;d6;s6s9;s10s11;s1;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s17;s18;s18;s19;s19;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;4.3488,-6.7896,0;4.944,-4.6342,0;6.3563,-4.5603,0;3.0617,-5.6306,0;2.7527,-4.6795,0;2.1348,-2.7774,0;5.018,-6.0465,0;5.6871,-5.3034,0;1.8258,-.1969,0;-.868,-.5079,0;1.8258,-1.8263,0;0,-2.0116,0;-1.7333,-2.0149,0;5.7611,-6.7157,0;0,1,0;4.6578,-7.7407,0;3.3707,-6.5817,0;2.4437,-3.7284,0;2.9178,-1.0115,0;4.6094,-5.0058,0;5.2786,-4.2627,0;4.5725,-4.2996,0;5.9847,-4.2257,0;6.7278,-4.8949,0;6.6909,-4.1887,0;2.5861,-5.7851,0;3.5372,-5.4761,0;2.2772,-4.834,0;3.2282,-4.525,0;2.6103,-2.6229,0;1.6592,-2.9319,0;4.6464,-5.7119,0;6.0587,-5.638,0;-.0003,-2.5116,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;5.6571,-7.2047,0;6.2366,-6.5612,0;
Duplicates	DB00577_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00577_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00577_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00577_p0_t0.sdf