| DB02430 (2700) |
| Formula | C12H23O14P |
| MW | 422.28 |
| InChIKey | LABSPYBHMPDTEL-BDGWVKIONA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 50 |
| Number_Heavy_Atoms | 27 |
| Number_Rings | 2 |
| Number_Bonds | 51 |
| Rotat_Bonds | 15 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 10 |
| ONatoms | 14 |
| HB_Donor | 9 |
| HB_Acceptor | 10 |
| OpenEye_HB_Donors | 9 |
| OpenEye_HB_Acceptors | 11 |
| Lipinski_HB_Donors | 9 |
| Lipinski_HB_Acceptors | 14 |
| Lipinski_Violations | 2 |
| XLogP3 | 0 |
| XLogP | -4.78 |
| logP | -5.2802 |
| PSA | 245.87 |
| MR | 79.0297 |
| ABS | 0.17 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -673.66183 |
| PM7_Total_Energy_ev | -6097.2227 |
| PM7_Electronic_Energy_ev | -48343.45323 |
| PM7_Dipole_Debye | 3.13587 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -10.151 |
| PM7_LUMO_Energy_ev | -0.177 |
| PM7_COSMO_Area_square_ang | 350.71 |
| PM7_COSMO_Volue_cubic_ang | 430.51 |
| PM7_Electron_Affinity_ev | 0.177 |
| PM7_Ionization_Energy_ev | 10.151 |
| PM7_Energy_Gap_ev | 9.974 |
| PM7_Global_Hardness_ev | 4.987 |
| PM7_Global_Softness_ev | 0.20052135552436334 |
| PM7_Chemical_Potential_ev | -5.164 |
| PM7_Electronigativity_ev | 5.164 |
| PM7_Back_Donation_Energy_ev | -1.24675 |
| PM7_Electrophilicity_ev | 2.6736410667736115 |
| OPENEYE_Name | [(2~{R},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl dihydrogen phosphate |
| SMILES | C1(C(C(OC(C1O)OC2C(C(C(C(O2)COP(=O)(O)O)O)O)O)CO)O)O |
| Canonical_SMILES | OC[C@H]1O[C@H](O[C@H]2O[C@H](COP(=O)(O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O |
| InChI | 1/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/f/h20-21H |
| InChI_3D | 1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 |
| AuxInfo | 1/1/N:11,12,7,8,3,4,1,2,5,6,9,10,22,18,19,16,17,20,21,13,23,24,26,14,15,25,27/E:(20,21,22)/F:11,12,7,8,3,4,1,2,5,6,9,10,22,18,19,16,17,20,21,23,24,13,26,14,15,25,27/E:(20,21)/rA:50cCCCCCCCCCCCCOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5;s6;s7;s8;;s7s9;s8s10;s1;s2;s3;s4;s5;s6;s11;;;s9s10;s12;d13s23s24s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s12;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;2.4264,4.8821,0;-.8675,.4975,0;3.2939,4.3846,0;.8675,.4975,0;1.5589,4.3846,0;-.8675,1.5027,0;3.2939,3.3794,0;.8675,1.5027,0;1.5589,3.3794,0;-1.4725,3.1448,0;3.8989,1.7373,0;4.9361,-1.0777,0;0,2.0104,0;2.4264,2.8717,0;1.1236,-1.3417,0;1.3028,6.2237,0;-1.4629,-1.1481,0;3.8893,6.0302,0;2.5912,.7997,0;-.1648,4.0824,0;-1.8182,4.0831,0;3.652,-.4851,0;5.5287,.2063,0;1.2132,2.441,0;4.2446,.7989,0;4.5904,-.1394,0;-.321,-.3833,0;2.7475,5.2654,0;-1.36,.5838,0;3.7864,4.2982,0;1.0376,.0273,0;1.3888,4.8548,0;-1.3597,1.4149,0;3.7862,3.4672,0;1.3597,1.4149,0;1.0667,3.4672,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.3681,1.9101,0;3.4298,1.5644,0;.9521,-1.8113,0;1.4743,6.6934,0;-1.9551,-1.2359,0;4.3815,6.118,0;2.9122,.4164,0;-.4858,4.4657,0;-2.311,4.168,0;3.5671,-.9778,0;5.6136,.6991,0; |
| Duplicates | DB02430 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02430.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02430.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02430.sdf |