| DB03344 (3629) |
| Formula | C6H17O21P5 |
| MW | 580.06 |
| InChIKey | CTPQAXVNYGZUAJ-QKYSXDBWNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 49 |
| Number_Heavy_Atoms | 32 |
| Number_Rings | 1 |
| Number_Bonds | 49 |
| Rotat_Bonds | 21 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 4 |
| ONatoms | 21 |
| HB_Donor | 11 |
| HB_Acceptor | 16 |
| OpenEye_HB_Donors | 11 |
| OpenEye_HB_Acceptors | 6 |
| Lipinski_HB_Donors | 11 |
| Lipinski_HB_Acceptors | 21 |
| Lipinski_Violations | 3 |
| XLogP3 | 0 |
| XLogP | -5.69 |
| logP | -3.2496 |
| PSA | 403.08 |
| MR | 90.3643 |
| ABS | 0.17 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -1245.09563 |
| PM7_Total_Energy_ev | -8060.71901 |
| PM7_Electronic_Energy_ev | -63984.9697 |
| PM7_Dipole_Debye | 6.41928 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.462 |
| PM7_LUMO_Energy_ev | -1 |
| PM7_COSMO_Area_square_ang | 400.39 |
| PM7_COSMO_Volue_cubic_ang | 496.04 |
| PM7_Electron_Affinity_ev | 1 |
| PM7_Ionization_Energy_ev | 9.462 |
| PM7_Energy_Gap_ev | 8.462 |
| PM7_Global_Hardness_ev | 4.231 |
| PM7_Global_Softness_ev | 0.2363507445048452 |
| PM7_Chemical_Potential_ev | -5.231 |
| PM7_Electronigativity_ev | 5.231 |
| PM7_Back_Donation_Energy_ev | -1.05775 |
| PM7_Electrophilicity_ev | 3.2336753722524225 |
| OPENEYE_Name | [(1~{R},2~{S},4~{S},5~{R})-3-hydroxy-2,4,5,6-tetraphosphonooxy-cyclohexyl] dihydrogen phosphate |
| SMILES | C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O |
| Canonical_SMILES | O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]([C@@H]([C@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O |
| InChI | 1/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/f/h8-9,11-12,14-15,17-18,20-21H |
| InChI_3D | 1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2-,3-,4+,5+,6+/m0/s1 |
| AuxInfo | 1/1/N:1,2,3,4,5,6,12,7,13,14,8,15,16,9,17,18,10,19,20,11,21,22,23,24,25,26,27,28,29,30,31,32/E:(2,3)(4,5)(8,9,10,11,12,13)(14,15,16,17,18,19)(20,21,22)(23,24)(25,26)(28,29)(30,31)/gE:(1,2)(3,4)/F:1,2,3,4,5,6,12,13,14,7,15,16,8,17,18,9,19,20,10,21,22,11,23,24,25,26,27,28,29,30,31,32/E:(2,3)(4,5)(8,9,11,12)(10,13)(14,15,17,18)(16,19)(20,21)(23,24)(25,26)(28,29)(30,31)/rA:49cCCCCCCOOOOOOOOOOOOOOOOOOOOOPPPPPHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;;;;;s1;;;;;;;;;;;s2;s3;s4;s5;s6;d7s13s14s23;d8s15s16s24;d9s17s18s25;d10s19s20s26;d11s21s22s27;s1;s2;s3;s4;s5;s6;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.1433,-3.0288,0;4.5612,1.1451,0;-4.5592,.8443,0;2.1639,5.0215,0;-2.4161,4.8783,0;1.1236,-1.3417,0;-2.7434,-1.7483,0;-.8627,-2.4287,0;3.7489,-.0126,0;3.4035,1.9574,0;-3.7504,2.0043,0;-3.3992,.0354,0;2.7566,3.7374,0;.8799,4.4288,0;-1.007,4.7578,0;-2.5366,3.4692,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.1275,3.3488,0;-1.8031,-2.0885,0;3.5762,.9724,0;-3.5748,1.0198,0;1.8182,4.0831,0;-1.7718,4.1135,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;1.6161,-1.2553,0;-3.1258,-2.0704,0;-.4803,-2.1065,0;4.2186,-.184,0;2.9338,2.1289,0;-4.2205,2.1744,0;-2.929,-.1347,0;3.1408,4.0573,0;.4956,4.109,0;-1.0948,5.2501,0;-2.4488,2.977,0; |
| Duplicates | DB03344 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03344.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03344.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03344.sdf |