| ChEBI40583 (12916) |
| Formula | C12H18O13 |
| MW | 370.27 |
| InChIKey | IGSYEZFZPOZFNC-CMLSCEPHNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 43 |
| Number_Heavy_Atoms | 25 |
| Number_Rings | 2 |
| Number_Bonds | 44 |
| Rotat_Bonds | 12 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 10 |
| ONatoms | 13 |
| HB_Donor | 8 |
| HB_Acceptor | 10 |
| OpenEye_HB_Donors | 8 |
| OpenEye_HB_Acceptors | 11 |
| Lipinski_HB_Donors | 8 |
| Lipinski_HB_Acceptors | 13 |
| Lipinski_Violations | 2 |
| XLogP3 | 0 |
| XLogP | -4.43 |
| logP | -5.2126 |
| PSA | 223.67 |
| MR | 69.3394 |
| ABS | 0.17 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -540.63694 |
| PM7_Total_Energy_ev | -5555.73782 |
| PM7_Electronic_Energy_ev | -42535.72292 |
| PM7_Dipole_Debye | 3.26486 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -10.473 |
| PM7_LUMO_Energy_ev | 0.247 |
| PM7_COSMO_Area_square_ang | 309.9 |
| PM7_COSMO_Volue_cubic_ang | 383.04 |
| PM7_Electron_Affinity_ev | -0.247 |
| PM7_Ionization_Energy_ev | 10.473 |
| PM7_Energy_Gap_ev | 10.72 |
| PM7_Global_Hardness_ev | 5.36 |
| PM7_Global_Softness_ev | 0.1865671641791045 |
| PM7_Chemical_Potential_ev | -5.113 |
| PM7_Electronigativity_ev | 5.113 |
| PM7_Back_Donation_Energy_ev | -1.34 |
| PM7_Electrophilicity_ev | 2.4386911380597014 |
| OPENEYE_Name | (2~{S},3~{R},4~{S},5~{R},6~{S})-6-[(2~{S},3~{R},4~{R},5~{R},6~{S})-2-carboxy-4,5,6-trihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid |
| SMILES | C(=O)(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)C(=O)O)O)O)O)O |
| Canonical_SMILES | OC(=O)[C@H]1O[C@H](O)[C@@H]([C@H]([C@H]1O[C@H]1O[C@H](C(=O)O)[C@@H]([C@@H]([C@H]1O)O)O)O)O |
| InChI | 1/C12H18O13/c13-1-2(14)7(9(18)19)25-12(5(1)17)24-6-3(15)4(16)11(22)23-8(6)10(20)21/h1-8,11-17,22H,(H,18,19)(H,20,21)/f/h18,20H |
| InChI_3D | 1S/C12H18O13/c13-1-2(14)7(9(18)19)25-12(5(1)17)24-6-3(15)4(16)11(22)23-8(6)10(20)21/h1-8,11-17,22H,(H,18,19)(H,20,21)/t1-,2+,3+,4+,5+,6+,7-,8-,11-,12-/m0/s1 |
| AuxInfo | 1/1/N:7,5,8,10,9,6,3,4,1,2,11,12,20,19,21,23,22,13,17,14,18,24,15,25,16/E:(18,19)(20,21)/F:7,5,8,10,9,6,3,4,1,2,11,12,20,19,21,23,22,17,13,18,14,24,15,25,16/rA:43cCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s10;s9;d1;d2;s4s11;s3s12;s1;s2;s5;s7;s8;s9;s10;s11;s6s12;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s17;s18;s19;s20;s21;s22;s23;s24;/rC:-1.2132,2.441,0;1.4839,6.0287,0;-.8675,1.5027,0;1.8241,5.0883,0;-.8675,.4975,0;1.8182,4.0831,0;;2.6828,3.5806,0;.8675,.4975,0;3.5532,4.073,0;3.5591,5.0781,0;.8675,1.5027,0;-.5734,3.2096,0;2.1282,6.7935,0;2.6946,5.5909,0;0,2.0104,0;-2.1987,2.6108,0;.4994,6.2042,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;3.7985,2.2323,0;2.5912,.7997,0;5.2786,4.365,0;3.9103,6.0144,0;1.2132,2.441,0;-1.3597,1.4149,0;1.3314,5.0034,0;-1.36,.5838,0;1.3262,4.1724,0;-.321,-.3833,0;2.3595,3.1991,0;1.0376,.0273,0;3.7205,3.6018,0;4.0508,4.9875,0;1.3597,1.4149,0;-2.3716,3.08,0;.3293,6.6744,0;-1.9551,-1.2359,0;.9521,-1.8113,0;3.6243,1.7637,0;2.9122,.4164,0;5.5974,3.9798,0;3.5927,6.4006,0; |
| Duplicates | ChEBI40583;ChEBI141006_s0;ChEBI177248_s0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40583.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40583.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40583.sdf |