| DB03247 (3527) |
| Formula | C17H21N4O9P |
| MW | 456.35 |
| InChIKey | FVTCRASFADXXNN-FFJXGXBGNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 52 |
| Number_Heavy_Atoms | 31 |
| Number_Rings | 3 |
| Number_Bonds | 54 |
| Rotat_Bonds | 12 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 3 |
| ONatoms | 13 |
| HB_Donor | 6 |
| HB_Acceptor | 8 |
| OpenEye_HB_Donors | 6 |
| OpenEye_HB_Acceptors | 8 |
| Lipinski_HB_Donors | 6 |
| Lipinski_HB_Acceptors | 13 |
| Lipinski_Violations | 2 |
| XLogP3 | 0 |
| XLogP | -1.69 |
| logP | -1.5582 |
| PSA | 217.9 |
| MR | 107.904 |
| ABS | 0.17 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -390.73432 |
| PM7_Total_Energy_ev | -5952.6668 |
| PM7_Electronic_Energy_ev | -48963.11105 |
| PM7_Dipole_Debye | 9.58603 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.196 |
| PM7_LUMO_Energy_ev | -1.798 |
| PM7_COSMO_Area_square_ang | 408.8 |
| PM7_COSMO_Volue_cubic_ang | 482.79 |
| PM7_Electron_Affinity_ev | 1.798 |
| PM7_Ionization_Energy_ev | 9.196 |
| PM7_Energy_Gap_ev | 7.398 |
| PM7_Global_Hardness_ev | 3.699 |
| PM7_Global_Softness_ev | 0.2703433360367667 |
| PM7_Chemical_Potential_ev | -5.497 |
| PM7_Electronigativity_ev | 5.497 |
| PM7_Back_Donation_Energy_ev | -0.92475 |
| PM7_Electrophilicity_ev | 4.0844835090565015 |
| OPENEYE_Name | [(2~{R},3~{S},4~{S})-5-(7,8-dimethyl-2,4-dioxo-benzo[g]pteridin-10-yl)-2,3,4-trihydroxy-pentyl] dihydrogen phosphate |
| SMILES | c1c(c(cc2c1nc-3c(=O)[nH]c(=O)nc3n2CC(C(C(COP(=O)(O)O)O)O)O)C)C |
| Canonical_SMILES | O=c1[nH]c(=O)c2c(n1)n(C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)c1c(n2)cc(c(c1)C)C |
| InChI | 1/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/f/h20,27-28H |
| InChI_3D | 1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1 |
| AuxInfo | 1/1/N:11,12,1,2,13,14,3,4,5,6,15,16,7,17,8,9,10,18,19,20,21,25,26,27,22,23,24,28,29,30,31/E:(27,28,29)/F:11,12,1,2,13,14,3,4,5,6,15,16,7,17,8,9,10,18,19,20,21,25,26,27,22,23,28,29,24,30,31/E:(27,28)/rA:52cCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s7;s7;;s3;s4;;;s13;s14;s15s16;s5d7;d8s10;s9s10;s6s8s13;d9;d10;;s15;s16;s17;;;s14;d24s28s29s30;s1;s2;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s20;s25;s26;s27;s28;s29;/rC:-.8743,1.5146,0;-.8736,-.5016,0;-.0004,1.0081,0;;-1.7423,1.0075,0;-1.742,-.0006,0;-3.48,1.0053,0;-3.4787,-.0003,0;-4.3479,1.5131,0;-5.2158,-.0003,0;.8659,1.5075,0;.8655,-.5009,0;-2.613,-1.4992,0;-2.6168,-5.4992,0;-2.6139,-2.4992,0;-2.6158,-4.4992,0;-2.6149,-3.4992,0;-2.6146,1.512,0;-4.3479,-.4981,0;-5.2158,1.0053,0;-2.612,-.4992,0;-4.3479,2.5131,0;-6.0811,-.5015,0;-2.6196,-8.4992,0;-1.6139,-2.5001,0;-1.6158,-4.5001,0;-3.6149,-3.4982,0;-1.6187,-7.5001,0;-3.6187,-7.4982,0;-2.6177,-6.4992,0;-2.6187,-7.4992,0;-.8752,2.0146,0;-.8741,-1.0016,0;.6162,1.9407,0;1.1157,1.0744,0;1.2991,1.7573,0;1.116,-.0681,0;.6151,-.9336,0;1.2983,-.7513,0;-3.113,-1.4987,0;-2.113,-1.4997,0;-3.1168,-5.4987,0;-2.1168,-5.4997,0;-3.1139,-2.4987,0;-3.1158,-4.4987,0;-2.1149,-3.4997,0;-5.6495,1.254,0;-1.3635,-2.0674,0;-1.3662,-4.9334,0;-3.8644,-3.065,0;-1.3691,-7.9334,0;-3.8682,-7.065,0; |
| Duplicates | DB03247 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03247.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03247.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03247.sdf |