CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06213 (5729)

Formula C₁₅H₁₈N₈O₅

MW 390.36

InChIKey LZPZPHGJDAGEJZ-QDYITYEQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 13

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -1.64

logP -1.4626

PSA 186.46

MR 92.792

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.51615

PM7_Total_Energy_ev -5048.7633

PM7_Electronic_Energy_ev -39751.3086

PM7_Dipole_Debye 4.64982

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.348

PM7_LUMO_Energy_ev -1.21

PM7_COSMO_Area_square_ang 374.2

PM7_COSMO_Volue_cubic_ang 419.05

PM7_Electron_Affinity_ev 1.21

PM7_Ionization_Energy_ev 9.348

PM7_Energy_Gap_ev 8.138

PM7_Global_Hardness_ev 4.069

PM7_Global_Softness_ev 0.2457606291472106

PM7_Chemical_Potential_ev -5.279

PM7_Electronigativity_ev 5.279

PM7_Back_Donation_Energy_ev -1.01725

PM7_Electrophilicity_ev 3.4244090685672157

OPENEYE_Name 1-[6-amino-9-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]purin-2-yl]-~{N}-methyl-pyrazole-4-carboxamide

SMILES c1c(cn(n1)c2nc3c(c(n2)N)ncn3C4C(C(C(O4)CO)O)O)C(=O)NC

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(nc2N)n1ncc(c1)C(=O)NC

InChI 1/C15H18N8O5/c1-17-13(27)6-2-19-23(3-6)15-20-11(16)8-12(21-15)22(5-18-8)14-10(26)9(25)7(4-24)28-14/h2-3,5,7,9-10,14,24-26H,4H2,1H3,(H,17,27)(H2,16,20,21)/f/h17H,16H2

InChI_3D 1S/C15H18N8O5/c1-17-13(27)6-2-19-23(3-6)15-20-11(16)8-12(21-15)22(5-18-8)14-10(26)9(25)7(4-24)28-14/h2-3,5,7,9-10,14,24-26H,4H2,1H3,(H,17,27)(H2,16,20,21)/t7-,9-,10-,14-/m1/s1

AuxInfo 1/1/N:14,1,2,15,3,4,12,5,10,11,7,6,9,13,8,22,23,17,16,19,18,21,20,28,26,27,24,25/F:m/rA:46cCCCCCCCCCCCCCCCNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHH/rB:;;s1d2;;d5;s5;;s4;;s10;s10;s11;;s12;d1;d3s5;s6d8;d7s8;s2s8s16;s3s6s13;s7;s9s14;d9;s12s13;s10;s11;s15;s1;s2;s3;s10;s11;s12;s13;s14;s14;s14;s15;s15;s22;s22;s23;s26;s27;s28;/rC:-3.3168,-2.3561,0;-1.8376,-3.011,0;2.4178,-1.0115,0;-2.8167,-3.222,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-3.222,-4.1362,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-4.6218,-5.1563,0;.512,-5.6468,0;-2.652,-1.6085,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;-1.7333,-2.0149,0;1.8258,-1.8263,0;0,1,0;-4.2164,-4.2422,0;-2.633,-4.9443,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;.2034,-6.598,0;-3.8142,-2.3055,0;-1.4655,-3.345,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;-5.0788,-4.9536,0;-4.1647,-5.359,0;-4.8245,-5.6134,0;.9876,-5.8011,0;.0365,-5.4925,0;-.433,1.25,0;.433,1.25,0;-4.5109,-3.8381,0;3.3287,-5.9161,0;4.5074,-2.8213,0;.5381,-6.9694,0;

Duplicates DB06213

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06213.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06213.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06213.sdf

Formula	C₁₅H₁₈N₈O₅
MW	390.36
InChIKey	LZPZPHGJDAGEJZ-QDYITYEQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	13
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-1.64
logP	-1.4626
PSA	186.46
MR	92.792
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.51615
PM7_Total_Energy_ev	-5048.7633
PM7_Electronic_Energy_ev	-39751.3086
PM7_Dipole_Debye	4.64982
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.348
PM7_LUMO_Energy_ev	-1.21
PM7_COSMO_Area_square_ang	374.2
PM7_COSMO_Volue_cubic_ang	419.05
PM7_Electron_Affinity_ev	1.21
PM7_Ionization_Energy_ev	9.348
PM7_Energy_Gap_ev	8.138
PM7_Global_Hardness_ev	4.069
PM7_Global_Softness_ev	0.2457606291472106
PM7_Chemical_Potential_ev	-5.279
PM7_Electronigativity_ev	5.279
PM7_Back_Donation_Energy_ev	-1.01725
PM7_Electrophilicity_ev	3.4244090685672157
OPENEYE_Name	1-[6-amino-9-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]purin-2-yl]-~{N}-methyl-pyrazole-4-carboxamide
SMILES	c1c(cn(n1)c2nc3c(c(n2)N)ncn3C4C(C(C(O4)CO)O)O)C(=O)NC
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(nc2N)n1ncc(c1)C(=O)NC
InChI	1/C15H18N8O5/c1-17-13(27)6-2-19-23(3-6)15-20-11(16)8-12(21-15)22(5-18-8)14-10(26)9(25)7(4-24)28-14/h2-3,5,7,9-10,14,24-26H,4H2,1H3,(H,17,27)(H2,16,20,21)/f/h17H,16H2
InChI_3D	1S/C15H18N8O5/c1-17-13(27)6-2-19-23(3-6)15-20-11(16)8-12(21-15)22(5-18-8)14-10(26)9(25)7(4-24)28-14/h2-3,5,7,9-10,14,24-26H,4H2,1H3,(H,17,27)(H2,16,20,21)/t7-,9-,10-,14-/m1/s1
AuxInfo	1/1/N:14,1,2,15,3,4,12,5,10,11,7,6,9,13,8,22,23,17,16,19,18,21,20,28,26,27,24,25/F:m/rA:46cCCCCCCCCCCCCCCCNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHH/rB:;;s1d2;;d5;s5;;s4;;s10;s10;s11;;s12;d1;d3s5;s6d8;d7s8;s2s8s16;s3s6s13;s7;s9s14;d9;s12s13;s10;s11;s15;s1;s2;s3;s10;s11;s12;s13;s14;s14;s14;s15;s15;s22;s22;s23;s26;s27;s28;/rC:-3.3168,-2.3561,0;-1.8376,-3.011,0;2.4178,-1.0115,0;-2.8167,-3.222,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-3.222,-4.1362,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-4.6218,-5.1563,0;.512,-5.6468,0;-2.652,-1.6085,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;-1.7333,-2.0149,0;1.8258,-1.8263,0;0,1,0;-4.2164,-4.2422,0;-2.633,-4.9443,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;.2034,-6.598,0;-3.8142,-2.3055,0;-1.4655,-3.345,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;-5.0788,-4.9536,0;-4.1647,-5.359,0;-4.8245,-5.6134,0;.9876,-5.8011,0;.0365,-5.4925,0;-.433,1.25,0;.433,1.25,0;-4.5109,-3.8381,0;3.3287,-5.9161,0;4.5074,-2.8213,0;.5381,-6.9694,0;
Duplicates	DB06213
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06213.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06213.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06213.sdf