DB03609_t1 (3891) |
Formula | C10H13N5O4 |
MW | 267.24 |
InChIKey | OROIAVZITJBGSM-CBSFVCJONA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 32 |
Number_Heavy_Atoms | 19 |
Number_Rings | 3 |
Number_Bonds | 34 |
Rotat_Bonds | 4 |
Unbranched_Chain | 2 |
Chiral_Centers | 3 |
ONatoms | 9 |
HB_Donor | 4 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 5 |
OpenEye_HB_Acceptors | 6 |
Lipinski_HB_Donors | 4 |
Lipinski_HB_Acceptors | 9 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | -1.97 |
logP | -1.0763 |
PSA | 139.28 |
MR | 64.3377 |
ABS | 0.55 |
Solubility | highly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -96.14244 |
PM7_Total_Energy_ev | -3515.08809 |
PM7_Electronic_Energy_ev | -23015.24049 |
PM7_Dipole_Debye | 6.85672 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.021 |
PM7_LUMO_Energy_ev | -0.388 |
PM7_COSMO_Area_square_ang | 265.54 |
PM7_COSMO_Volue_cubic_ang | 291.01 |
PM7_Electron_Affinity_ev | 0.388 |
PM7_Ionization_Energy_ev | 9.021 |
PM7_Energy_Gap_ev | 8.633 |
PM7_Global_Hardness_ev | 4.3165 |
PM7_Global_Softness_ev | 0.23166917641607784 |
PM7_Chemical_Potential_ev | -4.7045 |
PM7_Electronigativity_ev | 4.7045 |
PM7_Back_Donation_Energy_ev | -1.079125 |
PM7_Electrophilicity_ev | 2.563688202247191 |
OPENEYE_Name | 2-amino-9-[(2~{R},3~{R},5~{S})-3-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1~{H}-purin-6-one |
SMILES | c1nc2c(n1C3C(CC(O3)CO)O)nc([nH]c2=O)N |
Canonical_SMILES | OC[C@@H]1C[C@H]([C@@H](O1)n1cnc2c1nc(N)[nH]c2=O)O |
InChI | 1/C10H13N5O4/c11-10-13-7-6(8(18)14-10)12-3-15(7)9-5(17)1-4(2-16)19-9/h3-5,9,16-17H,1-2H2,(H3,11,13,14,18)/f/h14H,11H2 |
InChI_3D | 1S/C10H13N5O4/c11-10-13-7-6(8(18)14-10)12-3-15(7)9-5(17)1-4(2-16)19-9/h3-5,9,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,9+/m0/s1 |
AuxInfo | 1/1/N:6,10,1,8,7,2,3,4,9,5,15,11,14,12,13,19,18,16,17/F:m/rA:32cCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s8;d1s2;s4s5;s1s3s9;s3d5;s5;d4;s8s9;s7;s10;s1;s6;s6;s7;s8;s9;s10;s10;s12;s15;s15;s18;s19;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;.0735,-3.7767,0;1.8258,-.1969,0;-.868,-.5079,0;1.8258,-1.8263,0;0,-2.0116,0;-1.7333,-2.0149,0;0,1,0;1.1523,-2.9869,0;4.0507,-2.6177,0;-.9052,-3.5712,0;2.9178,-1.0115,0;2.3695,-4.6842,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-.0293,-4.266,0;.1762,-3.2874,0;-1.3017,-.2592,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;4.5074,-2.8213,0;-1.2388,-3.9436,0; |
Duplicates | DB03609_t1 |
mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03609_t1.mol2 |
pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03609_t1.pdbqt |
sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03609_t1.sdf |