| ChEBI47785_s0_t0 (13818) |
| Formula | C10H17N6O12P3 |
| MW | 506.2 |
| InChIKey | NOXVIGKMWSMDBA-FRAVBYJMNA-O |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 49 |
| Number_Heavy_Atoms | 31 |
| Number_Rings | 3 |
| Number_Bonds | 51 |
| Rotat_Bonds | 14 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 4 |
| ONatoms | 18 |
| HB_Donor | 9 |
| HB_Acceptor | 11 |
| OpenEye_HB_Donors | 9 |
| OpenEye_HB_Acceptors | 9 |
| Lipinski_HB_Donors | 8 |
| Lipinski_HB_Acceptors | 18 |
| Lipinski_Violations | 3 |
| XLogP3 | 0 |
| XLogP | -1.9 |
| logP | -0.8697 |
| PSA | 314.26 |
| MR | 98.0841 |
| ABS | 0.17 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -541.77372 |
| PM7_Total_Energy_ev | -6649.30215 |
| PM7_Electronic_Energy_ev | -55036.70372 |
| PM7_Dipole_Debye | 4.21625 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.952 |
| PM7_LUMO_Energy_ev | -1.215 |
| PM7_COSMO_Area_square_ang | 360.39 |
| PM7_COSMO_Volue_cubic_ang | 471.72 |
| PM7_Electron_Affinity_ev | 1.215 |
| PM7_Ionization_Energy_ev | 8.952 |
| PM7_Energy_Gap_ev | 7.737 |
| PM7_Global_Hardness_ev | 3.8685 |
| PM7_Global_Softness_ev | 0.2584981258885873 |
| PM7_Chemical_Potential_ev | -5.0835 |
| PM7_Electronigativity_ev | 5.0835 |
| PM7_Back_Donation_Energy_ev | -0.967125 |
| PM7_Electrophilicity_ev | 3.34005069794494 |
| OPENEYE_Name | [[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-ium-1-id-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]amino]phosphonic acid |
| SMILES | c1[n-]c(c-2nc[n+](c2n1)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N |
| Canonical_SMILES | O[C@@H]1[C@@H](CO[P@@](=O)(O[P@@](=O)(NP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2N |
| InChI | 1/C10H16N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H6-,11,12,13,15,19,20,21,22,23,24,25)/q-1/p+1/fC10H17N6O12P3/h15,19-20,22,24H,11H2/q |
| InChI_3D | 1S/C10H18N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1,11H2,(H,12,13)(H,24,25)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1 |
| AuxInfo | 1/6/N:10,1,2,8,3,6,7,4,5,9,15,11,12,13,16,14,21,22,17,23,24,18,25,19,26,27,20,28,29,30,31/E:(19,20,21)(22,23)(24,25)/F:10,1,2,8,3,6,7,4,5,9,15,11,12,13,16,14,21,22,23,24,17,25,18,26,19,27,20,28,29,30,31/E:(19,20)/CRV:12-1/rA:48cCCCCCCCCCCN-NNN+NNOOOOOOOOOOOOPPPHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;s1s4;d1s5;d2s3;s2d5s9;s4;;;;;s8s9;s6;s7;;;;;s10;;s16d17s23s24;s16d18s25s28;d19s26s27s28;s1;s2;s6;s7;s8;s9;s10;s10;s15;s15;s16;s21;s22;s23;s24;s25;s26;/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;-2.9588,-6.6233,0;-4.1451,-5.8535,0;-1.6989,-5.9807,0;.846,-7.8578,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-2.189,-5.4369,0;-3.3754,-4.6672,0;-2.3162,-7.8831,0;-.4138,-8.5003,0;.2034,-6.598,0;-1.0564,-7.2405,0;-3.1671,-5.6452,0;-2.0076,-6.9319,0;-.1052,-7.5492,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;.9876,-5.8011,0;.0365,-5.4925,0;-.433,1.25,0;.433,1.25,0;-3.3302,-6.958,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-2.0347,-4.9613,0;-3.851,-4.5129,0;-1.9815,-8.2545,0;-.0791,-8.8718,0; |
| Duplicates | ChEBI47785_s0_t0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47785_s0_t0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47785_s0_t0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47785_s0_t0.sdf |