| ChEBI27782_s0_t0 (7820) |
| Formula | C10H14N5O13P3 |
| MW | 505.17 |
| InChIKey | DAFBLHOUGDLDNI-JVOQQTNMNA-O |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 46 |
| Number_Heavy_Atoms | 31 |
| Number_Rings | 3 |
| Number_Bonds | 48 |
| Rotat_Bonds | 13 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 3 |
| ONatoms | 18 |
| HB_Donor | 7 |
| HB_Acceptor | 11 |
| OpenEye_HB_Donors | 7 |
| OpenEye_HB_Acceptors | 9 |
| Lipinski_HB_Donors | 6 |
| Lipinski_HB_Acceptors | 18 |
| Lipinski_Violations | 3 |
| XLogP3 | 0 |
| XLogP | -2.36 |
| logP | -0.6254 |
| PSA | 308.3 |
| MR | 95.4056 |
| ABS | 0.17 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -609.50171 |
| PM7_Total_Energy_ev | -6719.28089 |
| PM7_Electronic_Energy_ev | -54705.04582 |
| PM7_Dipole_Debye | 3.96293 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.116 |
| PM7_LUMO_Energy_ev | -1.849 |
| PM7_COSMO_Area_square_ang | 353.63 |
| PM7_COSMO_Volue_cubic_ang | 466.36 |
| PM7_Electron_Affinity_ev | 1.849 |
| PM7_Ionization_Energy_ev | 9.116 |
| PM7_Energy_Gap_ev | 7.267 |
| PM7_Global_Hardness_ev | 3.6335 |
| PM7_Global_Softness_ev | 0.27521673317737716 |
| PM7_Chemical_Potential_ev | -5.4825 |
| PM7_Electronigativity_ev | 5.4825 |
| PM7_Back_Donation_Energy_ev | -0.908375 |
| PM7_Electrophilicity_ev | 4.136205621301775 |
| OPENEYE_Name | [[(2~{R},4~{S},5~{R})-5-(6-aminopurin-9-ium-1-id-9-yl)-4-hydroxy-3-oxo-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate |
| SMILES | c1[n-]c(c-2nc[n+](c2n1)C3C(C(=O)C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N |
| Canonical_SMILES | O=C1[C@@H](CO[P@@](=O)(O[P@@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2N |
| InChI | 1/C10H13N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,7,10,17H,1H2,(H5-,11,12,13,18,19,20,21,22,23,24)/q-1/p+1/fC10H14N5O13P3/h18-19,21,23H,11H2/q |
| InChI_3D | 1S/C10H15N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,7,10,17H,1,11H2,(H,12,13)(H,21,22)(H,23,24)(H2,18,19,20)/t4-,7-,10-/m1/s1 |
| AuxInfo | 1/6/N:10,1,2,8,3,6,7,4,5,9,15,11,12,13,14,16,21,17,22,23,18,24,19,25,26,20,27,28,29,30,31/E:(18,19,20)(21,22)(23,24)/F:10,1,2,8,3,6,7,4,5,9,15,11,12,13,14,16,21,22,23,17,24,18,25,19,26,20,27,28,29,30,31/E:(18,19)/CRV:12-1/rA:45cCCCCCCCCCCN-NNN+NOOOOOOOOOOOOOPPPHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;s1s4;d1s5;d2s3;s2d5s9;s4;d6;;;;s8s9;s7;;;;;s10;;;d17s22s23s27;d18s24s26s28;d19s25s27s28;s1;s2;s7;s8;s9;s10;s10;s15;s15;s21;s22;s23;s24;s25;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;.512,-5.6468,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;2.1726,-5.3686,0;-2.9334,-9.7855,0;.846,-7.8578,0;-2.9588,-6.6233,0;1.1523,-2.9869,0;4.0507,-2.6177,0;-3.576,-8.5257,0;-1.6736,-9.1429,0;-.4138,-8.5003,0;-1.6989,-5.9807,0;.2034,-6.598,0;-2.3162,-7.8831,0;-1.0564,-7.2405,0;-2.6248,-8.8343,0;-.1052,-7.5492,0;-2.0076,-6.9319,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;.9876,-5.8011,0;.0365,-5.4925,0;-.433,1.25,0;.433,1.25,0;4.5074,-2.8213,0;-3.9474,-8.8604,0;-1.5695,-9.6319,0;-.0791,-8.8718,0;-2.0337,-5.6093,0; |
| Duplicates | ChEBI27782_s0_t0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27782_s0_t0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27782_s0_t0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27782_s0_t0.sdf |