| ChEBI2233 (504) |
| Formula | C12H23O14P |
| MW | 422.28 |
| InChIKey | ITPHOIFCAFNCLL-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 | 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 | -5.12 |
| logP | -5.2802 |
| PSA | 245.87 |
| MR | 79.0297 |
| ABS | 0.17 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -661.63959 |
| PM7_Total_Energy_ev | -6096.56841 |
| PM7_Electronic_Energy_ev | -47848.31916 |
| PM7_Dipole_Debye | 7.50318 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -10.113 |
| PM7_LUMO_Energy_ev | -0.308 |
| PM7_COSMO_Area_square_ang | 359.37 |
| PM7_COSMO_Volue_cubic_ang | 428.2 |
| PM7_Electron_Affinity_ev | 0.308 |
| PM7_Ionization_Energy_ev | 10.113 |
| PM7_Energy_Gap_ev | 9.805 |
| PM7_Global_Hardness_ev | 4.9025 |
| PM7_Global_Softness_ev | 0.2039775624681285 |
| PM7_Chemical_Potential_ev | -5.2105 |
| PM7_Electronigativity_ev | 5.2105 |
| PM7_Back_Donation_Energy_ev | -1.225625 |
| PM7_Electrophilicity_ev | 2.768925063742988 |
| OPENEYE_Name | [(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-2-yl]methyl dihydrogen phosphate |
| SMILES | C1(C(C(OC(C1O)OC2C(C(C(OC2CO)O)O)O)COP(=O)(O)O)O)O |
| Canonical_SMILES | OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](COP(=O)(O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O |
| InChI | 1/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/f/h20-21H |
| InChI_3D | 1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)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:12,11,8,7,3,1,2,6,5,4,9,10,22,18,16,17,20,19,21,13,23,24,26,15,14,25,27/E:(20,21,22)/F:12,11,8,7,3,1,2,6,5,4,9,10,22,18,16,17,20,19,21,23,24,13,26,15,14,25,27/E:(20,21)/rA:50cCCCCCCCCCCCCOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s6;s5;s7;s8;;s7s10;s8s9;s1;s2;s3;s5;s6;s9;s12;;;s4s10;s11;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:;2.6828,3.5806,0;-.8675,.4975,0;1.8182,4.0831,0;.8675,.4975,0;3.5532,4.073,0;-.8675,1.5027,0;1.8241,5.0883,0;3.5591,5.0781,0;.8675,1.5027,0;-1.4725,3.1448,0;1.2288,6.7339,0;-2.5096,5.9598,0;0,2.0104,0;2.6946,5.5909,0;1.1236,-1.3417,0;3.7985,2.2323,0;-1.4629,-1.1481,0;2.5912,.7997,0;5.2786,4.365,0;3.9103,6.0144,0;.8886,7.6743,0;-1.2256,5.3672,0;-3.1023,4.6758,0;1.2132,2.441,0;-1.8182,4.0831,0;-2.1639,5.0215,0;-.321,-.3833,0;2.3595,3.1991,0;-1.36,.5838,0;1.3262,4.1724,0;1.0376,.0273,0;3.7205,3.6018,0;-1.3597,1.4149,0;1.3314,5.0034,0;4.0508,4.9875,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.7586,6.5638,0;1.6989,6.904,0;.9521,-1.8113,0;3.6242,1.7637,0;-1.9551,-1.2359,0;2.9122,.4164,0;5.5974,3.9798,0;3.5927,6.4006,0;.3963,7.7621,0;-1.1407,5.8599,0;-3.1872,4.183,0; |
| Duplicates | ChEBI2233;ChEBI15703;ChEBI17888_s0;ChEBI28339_s0;ChEBI59614;ChEBI111006_s0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2233.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2233.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2233.sdf |