CHEMBL100341 (364) |
Formula | C13H20O5 |
MW | 256.3 |
InChIKey | OLFKQXWRXPLZJJ-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 38 |
Number_Heavy_Atoms | 18 |
Number_Rings | 3 |
Number_Bonds | 40 |
Rotat_Bonds | 0 |
Unbranched_Chain | 1 |
Chiral_Centers | 6 |
ONatoms | 5 |
HB_Donor | 0 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.48 |
logP | 2.0048 |
PSA | 53.99 |
MR | 62.841 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -167.65297 |
PM7_Total_Energy_ev | -3341.40238 |
PM7_Electronic_Energy_ev | -24458.64807 |
PM7_Dipole_Debye | 4.15737 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -10.187 |
PM7_LUMO_Energy_ev | 0.044 |
PM7_COSMO_Area_square_ang | 256.63 |
PM7_COSMO_Volue_cubic_ang | 302.44 |
PM7_Electron_Affinity_ev | -0.044 |
PM7_Ionization_Energy_ev | 10.187 |
PM7_Energy_Gap_ev | 10.231 |
PM7_Global_Hardness_ev | 5.1155 |
PM7_Global_Softness_ev | 0.19548431238393119 |
PM7_Chemical_Potential_ev | -5.0715 |
PM7_Electronigativity_ev | 5.0715 |
PM7_Back_Donation_Energy_ev | -1.278875 |
PM7_Electrophilicity_ev | 2.5139392288143876 |
OPENEYE_Name | (3~{S},4~{a}~{S},7~{R},7~{a}~{S},10~{R},11~{a}~{R})-3,7,10-trimethyl-7,7~{a},8,9,10,11-hexahydro-4~{a}~{H}-[1,2,4]trioxino[6,5-j]isochromen-6-one |
SMILES | C1(=O)C(C2CCC(CC23C(O1)OC(OO3)C)C)C |
Canonical_SMILES | C[C@@H]1OO[C@]23[C@@H](O1)OC(=O)[C@@H]([C@@H]3CC[C@H](C2)C)C |
InChI | 1/C13H20O5/c1-7-4-5-10-8(2)11(14)16-12-13(10,6-7)18-17-9(3)15-12/h7-10,12H,4-6H2,1-3H3 |
InChI_3D | 1S/C13H20O5/c1-7-4-5-10-8(2)11(14)16-12-13(10,6-7)18-17-9(3)15-12/h7-10,12H,4-6H2,1-3H3/t7-,8-,9+,10+,12+,13-/m1/s1 |
AuxInfo | 1/0/N:12,11,13,3,2,4,7,5,9,6,1,8,10,14,16,15,17,18/rA:38cCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1;s2s5;s3s4;;;s4s6s8;s5;s7;s9;d1;s1s8;s8s9;s9;s10s17;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;-.5,-2.5981,0;0,-3.4641,0;1.5,-2.5981,0;-.5,-.866,0;0,-1.7321,0;1,-3.4641,0;1.5,-.866,0;3,-1.7321,0;1,-1.7321,0;-1.266,-1.5088,0;.6961,-5.1875,0;4.3406,-.6072,0;-.5,.866,0;1,0,0;2.5,-.866,0;2.5,-2.5981,0;1.5,-2.5981,0;-.883,-2.9195,0;-.883,-2.2767,0;.0868,-3.9565,0;-.4698,-3.6351,0;1.883,-2.2767,0;1.883,-2.9195,0;-.883,-.5446,0;.25,-2.1651,0;1.4698,-3.6351,0;1.75,-.433,0;3.383,-2.0534,0;-1.5874,-1.1258,0;-.9447,-1.8918,0;-1.6491,-1.8302,0;.2037,-5.1007,0;1.1885,-5.2743,0;.6093,-5.6799,0;4.662,-.9902,0;4.0192,-.2242,0;4.7236,-.2858,0; |
Duplicates | CHEMBL100341 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100341.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100341.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100341.sdf |