CompChem-Database: details for selected entry

DB03609_t1 (3891)

FormulaC10H13N5O4
MW267.24
InChIKeyOROIAVZITJBGSM-CBSFVCJONA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms32
Number_Heavy_Atoms19
Number_Rings3
Number_Bonds34
Rotat_Bonds4
Unbranched_Chain2
Chiral_Centers3
ONatoms9
HB_Donor4
HB_Acceptor4
OpenEye_HB_Donors5
OpenEye_HB_Acceptors6
Lipinski_HB_Donors4
Lipinski_HB_Acceptors9
Lipinski_Violations0
XLogP30
XLogP-1.97
logP-1.0763
PSA139.28
MR64.3377
ABS0.55
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-96.14244
PM7_Total_Energy_ev-3515.08809
PM7_Electronic_Energy_ev-23015.24049
PM7_Dipole_Debye6.85672
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.021
PM7_LUMO_Energy_ev-0.388
PM7_COSMO_Area_square_ang265.54
PM7_COSMO_Volue_cubic_ang291.01
PM7_Electron_Affinity_ev0.388
PM7_Ionization_Energy_ev9.021
PM7_Energy_Gap_ev8.633
PM7_Global_Hardness_ev4.3165
PM7_Global_Softness_ev0.23166917641607784
PM7_Chemical_Potential_ev-4.7045
PM7_Electronigativity_ev4.7045
PM7_Back_Donation_Energy_ev-1.079125
PM7_Electrophilicity_ev2.563688202247191
OPENEYE_Name2-amino-9-[(2~{R},3~{R},5~{S})-3-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1~{H}-purin-6-one
SMILESc1nc2c(n1C3C(CC(O3)CO)O)nc([nH]c2=O)N
Canonical_SMILESOC[C@@H]1C[C@H]([C@@H](O1)n1cnc2c1nc(N)[nH]c2=O)O
InChI1/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_3D1S/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
AuxInfo1/1/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;
DuplicatesDB03609_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