| ChEBI16308 (5543) |
| Formula | C12H23O14P |
| MW | 422.28 |
| InChIKey | PJTTXANTBQDXME-BDGWVKIONA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 50 |
| Number_Heavy_Atoms | 27 |
| Number_Rings | 2 |
| Number_Bonds | 51 |
| Rotat_Bonds | 16 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 9 |
| 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 | -4.15 |
| logP | -5.2786 |
| PSA | 245.87 |
| MR | 79.0677 |
| ABS | 0.17 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -665.67994 |
| PM7_Total_Energy_ev | -6096.90099 |
| PM7_Electronic_Energy_ev | -49025.64024 |
| PM7_Dipole_Debye | 3.28331 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -10.118 |
| PM7_LUMO_Energy_ev | -0.356 |
| PM7_COSMO_Area_square_ang | 345 |
| PM7_COSMO_Volue_cubic_ang | 436.73 |
| PM7_Electron_Affinity_ev | 0.356 |
| PM7_Ionization_Energy_ev | 10.118 |
| PM7_Energy_Gap_ev | 9.762 |
| PM7_Global_Hardness_ev | 4.881 |
| PM7_Global_Softness_ev | 0.2048760499897562 |
| PM7_Chemical_Potential_ev | -5.237 |
| PM7_Electronigativity_ev | 5.237 |
| PM7_Back_Donation_Energy_ev | -1.22025 |
| PM7_Electrophilicity_ev | 2.809482585535751 |
| OPENEYE_Name | [(2~{R},3~{S},4~{S},5~{S})-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate |
| SMILES | C1(C(C(OC(C1O)OC2(C(C(C(O2)COP(=O)(O)O)O)O)CO)CO)O)O |
| Canonical_SMILES | OC[C@H]1O[C@H](O[C@]2(CO)O[C@@H]([C@H]([C@@H]2O)O)COP(=O)(O)O)[C@@H]([C@H]([C@@H]1O)O)O |
| InChI | 1/C12H23O14P/c13-1-4-6(15)8(17)9(18)11(24-4)26-12(3-14)10(19)7(16)5(25-12)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/f/h20-21H |
| InChI_3D | 1S/C12H23O14P/c13-1-4-6(15)8(17)9(18)11(24-4)26-12(3-14)10(19)7(16)5(25-12)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 |
| AuxInfo | 1/1/N:10,11,12,6,7,2,3,1,4,5,8,9,21,22,17,18,16,19,20,13,23,24,26,14,15,25,27/E:(20,21,22)/F:10,11,12,6,7,2,3,1,4,5,8,9,21,22,17,18,16,19,20,23,24,13,26,14,15,25,27/E:(20,21)/rA:50cCCCCCCCCCCCCOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s2;s3;s4;s5;s6;s7;s9;;s6s8;s7s9;s1;s2;s3;s4;s5;s10;s12;;;s8s9;s11;d13s23s24s26;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s11;s11;s12;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;-.8675,.4975,0;3.4168,4.3576,0;.8675,.4975,0;2.717,3.6411,0;-.8675,1.5027,0;2.95,5.2419,0;.8675,1.5027,0;1.8182,4.0831,0;-1.4725,3.1448,0;2.4796,6.9275,0;.849,4.3295,0;1.6732,9.8171,0;0,2.0104,0;1.9633,5.0772,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;4.5352,3.0116,0;2.5912,.7997,0;2.1836,2.7953,0;-1.8182,4.0831,0;-.1201,4.5759,0;.9788,8.5851,0;2.9052,9.1227,0;1.2132,2.441,0;2.2108,7.8907,0;1.942,8.8539,0;-.321,-.3833,0;-1.36,.5838,0;3.8324,4.6356,0;1.0376,.0273,0;3.1095,3.3314,0;-1.3597,1.4149,0;3.4145,5.4269,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.9612,7.0619,0;1.998,6.7931,0;.9722,4.8141,0;.7258,3.8449,0;.9521,-1.8113,0;-1.9551,-1.2359,0;5.028,3.0961,0;2.9122,.4164,0;2.4166,2.3528,0;-2.311,4.168,0;-.2557,5.0572,0;.6216,8.935,0;3.2624,8.7728,0; |
| Duplicates | ChEBI16308;ChEBI51834 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16308.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16308.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16308.sdf |