ChEBI2285 (525) |
Formula | C10H14N5O7P |
MW | 347.22 |
InChIKey | NVOIXARBSSLBAS-QKNFRNLNNA-N |
Entry_Date | 2023-11-01 |
Net_Charge | 0 |
Number_Atoms | 37 |
Number_Heavy_Atoms | 23 |
Number_Rings | 3 |
Number_Bonds | 39 |
Rotat_Bonds | 8 |
Unbranched_Chain | 2 |
Chiral_Centers | 4 |
ONatoms | 12 |
HB_Donor | 5 |
HB_Acceptor | 8 |
OpenEye_HB_Donors | 6 |
OpenEye_HB_Acceptors | 7 |
Lipinski_HB_Donors | 5 |
Lipinski_HB_Acceptors | 12 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | -2.8 |
logP | -1.2818 |
PSA | 195.88 |
MR | 73.5841 |
ABS | 0.55 |
Solubility | highly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -279.83834 |
PM7_Total_Energy_ev | -4592.35218 |
PM7_Electronic_Energy_ev | -33059.48535 |
PM7_Dipole_Debye | 10.35955 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.052 |
PM7_LUMO_Energy_ev | -0.55 |
PM7_COSMO_Area_square_ang | 291.05 |
PM7_COSMO_Volue_cubic_ang | 344.92 |
PM7_Electron_Affinity_ev | 0.55 |
PM7_Ionization_Energy_ev | 9.052 |
PM7_Energy_Gap_ev | 8.502 |
PM7_Global_Hardness_ev | 4.251 |
PM7_Global_Softness_ev | 0.2352387673488591 |
PM7_Chemical_Potential_ev | -4.801 |
PM7_Electronigativity_ev | 4.801 |
PM7_Back_Donation_Energy_ev | -1.06275 |
PM7_Electrophilicity_ev | 2.711079863561515 |
OPENEYE_Name | [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-7-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate |
SMILES | c1nc2c(c(n1)N)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O |
Canonical_SMILES | O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1c(N)ncn2)COP(=O)(O)O |
InChI | 1/C10H14N5O7P/c11-8-5-9(13-2-12-8)14-3-15(5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/f/h18-19H,11H2 |
InChI_3D | 1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)14-3-15(5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 |
AuxInfo | 1/1/N:10,1,2,8,3,6,7,5,4,9,15,12,11,13,14,18,19,16,20,21,22,17,23/E:(18,19,20)/F:10,1,2,8,3,6,7,5,4,9,15,12,11,13,14,18,19,20,21,16,22,17,23/E:(18,19)/rA:37cCCCCCCCCCCNNNNNOOOOOOOPHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;d1s4;s1d5;d2s4;s2s3s9;s5;;s8s9;s6;s7;;;s10;d16s20s21s22;s1;s2;s6;s7;s8;s9;s10;s10;s15;s15;s18;s19;s20;s21;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;3.4521,2.6726,0;2.4727,2.4634,0;3.9507,1.8058,0;2.3666,1.4674,0;5.1249,.5082,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,1,0;7.1377,-1.7163,0;3.2846,1.0594,0;2.9111,4.3369,0;.7227,2.4644,0;5.7253,-1.6457,0;7.2083,-.3038,0;5.7958,-.2333,0;6.4668,-.9748,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.909,2.8756,0;2.4203,2.9606,0;4.3551,2.0999,0;1.8776,1.5717,0;5.4956,.8437,0;4.7541,.1727,0;-.433,1.25,0;.433,1.25,0;3.2456,4.7085,0;.473,2.8975,0;5.8304,-2.1346,0;7.1031,.185,0; |
Duplicates | ChEBI2285 |
mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2285.mol2 |
pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2285.pdbqt |
sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2285.sdf |