| ChEBI40532_s0_t0 (12909) |
| Formula | C11H18N5O12P3 |
| MW | 505.21 |
| InChIKey | ACWISWOHFPPTLO-DVCWHWCYNA-O |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 50 |
| Number_Heavy_Atoms | 31 |
| Number_Rings | 3 |
| Number_Bonds | 52 |
| Rotat_Bonds | 14 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 4 |
| ONatoms | 17 |
| HB_Donor | 8 |
| HB_Acceptor | 11 |
| OpenEye_HB_Donors | 8 |
| OpenEye_HB_Acceptors | 9 |
| Lipinski_HB_Donors | 7 |
| Lipinski_HB_Acceptors | 17 |
| Lipinski_Violations | 3 |
| XLogP3 | 0 |
| XLogP | -1.99 |
| logP | -0.7227 |
| PSA | 302.23 |
| MR | 100.089 |
| ABS | 0.17 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -565.49406 |
| PM7_Total_Energy_ev | -6600.40227 |
| PM7_Electronic_Energy_ev | -53543.58154 |
| PM7_Dipole_Debye | 3.99635 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.959 |
| PM7_LUMO_Energy_ev | -1.255 |
| PM7_COSMO_Area_square_ang | 384.66 |
| PM7_COSMO_Volue_cubic_ang | 482.64 |
| PM7_Electron_Affinity_ev | 1.255 |
| PM7_Ionization_Energy_ev | 8.959 |
| PM7_Energy_Gap_ev | 7.704 |
| PM7_Global_Hardness_ev | 3.852 |
| PM7_Global_Softness_ev | 0.25960539979231567 |
| PM7_Chemical_Potential_ev | -5.107 |
| PM7_Electronigativity_ev | 5.107 |
| PM7_Back_Donation_Energy_ev | -0.963 |
| PM7_Electrophilicity_ev | 3.385442497403946 |
| 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]methylphosphonic acid |
| SMILES | c1[n-]c(c-2nc[n+](c2n1)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N |
| Canonical_SMILES | O[C@@H]1[C@@H](CO[P@@](=O)(O[P@@](=O)(CP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2N |
| InChI | 1/C11H17N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H5-,12,13,14,19,20,21,22,23,24,25)/q-1/p+1/fC11H18N5O12P3/h19-20,22,24H,12H2/q |
| InChI_3D | 1S/C11H19N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4,12H2,(H,13,14)(H,22,23)(H,24,25)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1 |
| AuxInfo | 1/6/N:10,1,2,11,8,3,6,7,4,5,9,16,12,13,14,15,21,22,17,23,24,18,25,19,26,27,20,28,29,30,31/E:(19,20,21)(22,23)(24,25)/F:10,1,2,11,8,3,6,7,4,5,9,16,12,13,14,15,21,22,23,24,17,25,18,26,19,27,20,28,29,30,31/E:(19,20)/CRV:13-1/rA:49cCCCCCCCCCCCN-NNN+NOOOOOOOOOOOOPPPHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;;s1s4;d1s5;d2s3;s2d5s9;s4;;;;s8s9;s6;s7;;;;;s10;;s11d17s23s24;s11d18s25s28;d19s26s27s28;s1;s2;s6;s7;s8;s9;s10;s10;s11;s11;s16;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;-2.9588,-6.6233,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-4.2186,-7.2659,0;-1.6989,-5.9807,0;.846,-7.8578,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-3.6013,-5.3635,0;-4.8611,-6.006,0;-2.3162,-7.8831,0;-.4138,-8.5003,0;.2034,-6.598,0;-1.0564,-7.2405,0;-3.9099,-6.3147,0;-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;-2.8044,-6.1477,0;-3.1131,-7.0989,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-3.936,-4.9921,0;-5.2326,-6.3408,0;-1.9815,-8.2545,0;-.0791,-8.8718,0; |
| Duplicates | ChEBI40532_s0_t0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40532_s0_t0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40532_s0_t0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40532_s0_t0.sdf |