| ChEBI189101_s0_t0 (103350) |
| Formula | C10H16N5O14P3 |
| MW | 523.18 |
| InChIKey | SRRWNDKBBLFSHQ-HSRGFFJXNA-O |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 49 |
| Number_Heavy_Atoms | 32 |
| Number_Rings | 3 |
| Number_Bonds | 51 |
| Rotat_Bonds | 15 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 4 |
| ONatoms | 19 |
| HB_Donor | 9 |
| HB_Acceptor | 12 |
| OpenEye_HB_Donors | 9 |
| OpenEye_HB_Acceptors | 9 |
| Lipinski_HB_Donors | 8 |
| Lipinski_HB_Acceptors | 19 |
| Lipinski_Violations | 3 |
| XLogP3 | 0 |
| XLogP | -2.78 |
| logP | -1.128 |
| PSA | 331.69 |
| MR | 98.3904 |
| ABS | 0.17 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -657.12885 |
| PM7_Total_Energy_ev | -7041.41796 |
| PM7_Electronic_Energy_ev | -58501.51879 |
| PM7_Dipole_Debye | 4.73701 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.226 |
| PM7_LUMO_Energy_ev | -1.973 |
| PM7_COSMO_Area_square_ang | 366.98 |
| PM7_COSMO_Volue_cubic_ang | 477.64 |
| PM7_Electron_Affinity_ev | 1.973 |
| PM7_Ionization_Energy_ev | 9.226 |
| PM7_Energy_Gap_ev | 7.253 |
| PM7_Global_Hardness_ev | 3.6265 |
| PM7_Global_Softness_ev | 0.2757479663587481 |
| PM7_Chemical_Potential_ev | -5.5995 |
| PM7_Electronigativity_ev | 5.5995 |
| PM7_Back_Donation_Energy_ev | -0.906625 |
| PM7_Electrophilicity_ev | 4.322956052667862 |
| OPENEYE_Name | [[(2~{R},3~{S},4~{R},5~{R})-5-(6-amino-8-hydroxy-purin-9-ium-1-id-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate |
| SMILES | c1[n-]c(c-2nc([n+](c2n1)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)O)N |
| Canonical_SMILES | O[C@@H]1[C@@H](CO[P@@](=O)(O[P@@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1c(O)nc2c1nc[nH]c2N |
| InChI | 1/C10H15N5O14P3/c11-7-4-8(13-2-12-7)15(10(18)14-4)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H6-,11,12,13,14,18,19,20,21,22,23,24,25)/q-1/p+1/fC10H16N5O14P3/h18-20,22,24H,11H2/q |
| InChI_3D | 1S/C10H17N5O14P3/c11-7-4-8(13-2-12-7)15(10(18)14-4)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1,11H2,(H,12,13)(H,14,18)(H,22,23)(H,24,25)(H2,19,20,21)/t3-,5-,6-,9-/m1/s1 |
| AuxInfo | 1/6/N:10,1,8,2,6,7,3,4,9,5,15,11,12,13,14,21,22,20,16,23,24,17,25,18,26,27,19,28,29,30,31,32/E:(19,20,21)(22,23)(24,25)/F:10,1,8,2,6,7,3,4,9,5,15,11,12,13,14,21,22,20,23,24,16,25,17,26,18,27,19,28,29,30,31,32/E:(19,20)/CRV:12-1/rA:48cCCCCCCCCCCN-NNN+NOOOOOOOOOOOOOOPPPHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s8;s1s3;d1s4;s2d5;d4s5s9;s3;;;;s8s9;s5;s6;s7;;;;;s10;;;d16s23s24s28;d17s25s27s29;d18s26s28s29;s1;s6;s7;s8;s9;s10;s10;s15;s15;s20;s21;s22;s23;s24;s25;s26;/rC:-.868,-1.5137,0;.868,-.5079,0;;.868,-1.515,0;2.4178,-1.0115,0;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;-2.9334,-9.7855,0;.846,-7.8578,0;-2.9588,-6.6233,0;1.1523,-2.9869,0;3.4178,-1.0114,0;3.3809,-5.4188,0;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;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;3.6678,-.5784,0;3.3287,-5.9161,0;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 | ChEBI189101_s0_t0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189101_s0_t0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189101_s0_t0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189101_s0_t0.sdf |