CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06575_p0 (5923)

Formula C₁₅H₂₄N₆O₄

MW 352.39

InChIKey ATSZELKUSAREPW-XFDRBGHPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 10

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.99

logP 0.5084

PSA 162.14

MR 92.2323

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.44104

PM7_Total_Energy_ev -4464.80355

PM7_Electronic_Energy_ev -36824.91196

PM7_Dipole_Debye 6.98241

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.965

PM7_LUMO_Energy_ev -0.298

PM7_COSMO_Area_square_ang 339.55

PM7_COSMO_Volue_cubic_ang 426.8

PM7_Electron_Affinity_ev 0.298

PM7_Ionization_Energy_ev 8.965

PM7_Energy_Gap_ev 8.667

PM7_Global_Hardness_ev 4.3335

PM7_Global_Softness_ev 0.23076035537094727

PM7_Chemical_Potential_ev -4.6315

PM7_Electronigativity_ev 4.6315

PM7_Back_Donation_Energy_ev -1.083375

PM7_Electrophilicity_ev 2.4749962212991807

OPENEYE_Name [(3~{R})-3-[(2-amino-6-oxo-1~{H}-purin-9-yl)methyl]-4-hydroxy-butyl] (2~{S})-2-amino-3-methyl-butanoate

SMILES c1nc2c(n1CC(CCOC(=O)C(C(C)C)N)CO)nc([nH]c2=O)N

Canonical_SMILES OC[C@@H](Cn1cnc2c1nc(N)[nH]c2=O)CCOC(=O)[C@H](C(C)C)N

InChI 1/C15H24N6O4/c1-8(2)10(16)14(24)25-4-3-9(6-22)5-21-7-18-11-12(21)19-15(17)20-13(11)23/h7-10,22H,3-6,16H2,1-2H3,(H3,17,19,20,23)/f/h20H,17H2

InChI_3D 1S/C15H24N6O4/c1-8(2)10(16)14(24)25-4-3-9(6-22)5-21-7-18-11-12(21)19-15(17)20-13(11)23/h7-10,22H,3-6,16H2,1-2H3,(H3,17,19,20,23)/t9-,10+/m1/s1

AuxInfo 1/1/N:7,8,9,11,10,12,1,14,15,13,2,3,4,6,5,21,20,16,17,19,18,24,22,23,25/E:(1,2)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;;;;s9;;s6;s7s8s13;s9s10s12;d1s2;s3d5;s1s3s10;s4s5;s5;s13;d4;d6;s12;s6s11;s1;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s19;s20;s20;s21;s21;s24;/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;2.7527,-4.6795,0;2.1348,-2.7774,0;3.0617,-5.6306,0;1.4927,-4.0374,0;5.018,-6.0465,0;5.6871,-5.3034,0;2.4437,-3.7284,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;5.7611,-6.7157,0;0,1,0;4.6578,-7.7407,0;.5416,-4.3464,0;3.3707,-6.5817,0;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;2.2772,-4.834,0;3.2282,-4.525,0;1.6592,-2.9319,0;2.6103,-2.6229,0;3.5372,-5.4761,0;2.5861,-5.7851,0;1.6472,-4.5129,0;1.3382,-3.5619,0;4.6464,-5.7119,0;6.0587,-5.638,0;2.9193,-3.574,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;5.6571,-7.2047,0;6.2366,-6.5612,0;.4376,-4.8355,0;

Duplicates DB06575_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06575_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06575_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06575_p0.sdf

Formula	C₁₅H₂₄N₆O₄
MW	352.39
InChIKey	ATSZELKUSAREPW-XFDRBGHPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	10
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.99
logP	0.5084
PSA	162.14
MR	92.2323
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.44104
PM7_Total_Energy_ev	-4464.80355
PM7_Electronic_Energy_ev	-36824.91196
PM7_Dipole_Debye	6.98241
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.965
PM7_LUMO_Energy_ev	-0.298
PM7_COSMO_Area_square_ang	339.55
PM7_COSMO_Volue_cubic_ang	426.8
PM7_Electron_Affinity_ev	0.298
PM7_Ionization_Energy_ev	8.965
PM7_Energy_Gap_ev	8.667
PM7_Global_Hardness_ev	4.3335
PM7_Global_Softness_ev	0.23076035537094727
PM7_Chemical_Potential_ev	-4.6315
PM7_Electronigativity_ev	4.6315
PM7_Back_Donation_Energy_ev	-1.083375
PM7_Electrophilicity_ev	2.4749962212991807
OPENEYE_Name	[(3~{R})-3-[(2-amino-6-oxo-1~{H}-purin-9-yl)methyl]-4-hydroxy-butyl] (2~{S})-2-amino-3-methyl-butanoate
SMILES	c1nc2c(n1CC(CCOC(=O)C(C(C)C)N)CO)nc([nH]c2=O)N
Canonical_SMILES	OC[C@@H](Cn1cnc2c1nc(N)[nH]c2=O)CCOC(=O)[C@H](C(C)C)N
InChI	1/C15H24N6O4/c1-8(2)10(16)14(24)25-4-3-9(6-22)5-21-7-18-11-12(21)19-15(17)20-13(11)23/h7-10,22H,3-6,16H2,1-2H3,(H3,17,19,20,23)/f/h20H,17H2
InChI_3D	1S/C15H24N6O4/c1-8(2)10(16)14(24)25-4-3-9(6-22)5-21-7-18-11-12(21)19-15(17)20-13(11)23/h7-10,22H,3-6,16H2,1-2H3,(H3,17,19,20,23)/t9-,10+/m1/s1
AuxInfo	1/1/N:7,8,9,11,10,12,1,14,15,13,2,3,4,6,5,21,20,16,17,19,18,24,22,23,25/E:(1,2)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;;;;s9;;s6;s7s8s13;s9s10s12;d1s2;s3d5;s1s3s10;s4s5;s5;s13;d4;d6;s12;s6s11;s1;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s19;s20;s20;s21;s21;s24;/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;2.7527,-4.6795,0;2.1348,-2.7774,0;3.0617,-5.6306,0;1.4927,-4.0374,0;5.018,-6.0465,0;5.6871,-5.3034,0;2.4437,-3.7284,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;5.7611,-6.7157,0;0,1,0;4.6578,-7.7407,0;.5416,-4.3464,0;3.3707,-6.5817,0;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;2.2772,-4.834,0;3.2282,-4.525,0;1.6592,-2.9319,0;2.6103,-2.6229,0;3.5372,-5.4761,0;2.5861,-5.7851,0;1.6472,-4.5129,0;1.3382,-3.5619,0;4.6464,-5.7119,0;6.0587,-5.638,0;2.9193,-3.574,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;5.6571,-7.2047,0;6.2366,-6.5612,0;.4376,-4.8355,0;
Duplicates	DB06575_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06575_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06575_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06575_p0.sdf