CHEMBL5199670 (2542656) |
Formula | C20H28O4 |
MW | 332.44 |
InChIKey | JSWSSIITSSRKRV-UHFFFAOYNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 52 |
Number_Heavy_Atoms | 24 |
Number_Rings | 5 |
Number_Bonds | 56 |
Rotat_Bonds | 2 |
Unbranched_Chain | 1 |
Chiral_Centers | 9 |
ONatoms | 4 |
HB_Donor | 2 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 4 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 0.87 |
logP | 2.2273 |
PSA | 66.76 |
MR | 90.3746 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -178.7477 |
PM7_Total_Energy_ev | -4016.3411 |
PM7_Electronic_Energy_ev | -37042.76736 |
PM7_Dipole_Debye | 3.69972 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.407 |
PM7_LUMO_Energy_ev | 0.57 |
PM7_COSMO_Area_square_ang | 306.46 |
PM7_COSMO_Volue_cubic_ang | 400.26 |
PM7_Electron_Affinity_ev | -0.57 |
PM7_Ionization_Energy_ev | 9.407 |
PM7_Energy_Gap_ev | 9.977 |
PM7_Global_Hardness_ev | 4.9885 |
PM7_Global_Softness_ev | 0.20046106043900971 |
PM7_Chemical_Potential_ev | -4.4185 |
PM7_Electronigativity_ev | 4.4185 |
PM7_Back_Donation_Energy_ev | -1.247125 |
PM7_Electrophilicity_ev | 1.9568148992683172 |
OPENEYE_Name | (1~{S},2~{S},3~{R},6~{R},7~{S},10~{R},11~{R},15~{S},16~{R})-2,15-dihydroxy-6,7,10,14-tetramethyl-17-oxapentacyclo[8.7.0.0^{2,7}.0^{3,16}.0^{11,16}]heptadec-13-en-4-one |
SMILES | C1=C(C(C23C4C(=O)CC(C5(C4(C(O2)C(C3C1)(CC5)C)O)C)C)O)C |
Canonical_SMILES | O=C1C[C@@H](C)[C@]2([C@]3([C@@H]1[C@@]14O[C@H]3[C@@]([C@H]4CC=C([C@@H]1O)C)(CC2)C)O)C |
InChI | 1/C20H28O4/c1-10-5-6-13-17(3)7-8-18(4)11(2)9-12(21)14-19(13,15(10)22)24-16(17)20(14,18)23/h5,11,13-16,22-23H,6-9H2,1-4H3 |
InChI_3D | 1S/C20H28O4/c1-10-5-6-13-17(3)7-8-18(4)11(2)9-12(21)14-19(13,15(10)22)24-16(17)20(14,18)23/h5,11,13-16,22-23H,6-9H2,1-4H3/t11-,13-,14+,15+,16+,17-,18+,19-,20-/m1/s1 |
AuxInfo | 1/0/N:17,18,19,20,1,4,6,7,5,2,11,3,10,9,8,12,13,14,15,16,21,23,24,22/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3;;s6;s2;s3;s4;s5;;s6s10s12;s7s11;s8s9s10;s9s12s14;s2;s11;s13;s14;d3;s12s15;s8;s16;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;s24;/rC:;-.5,.866,0;1,1.7321,0;5.2226,2.1063,0;1.5,.866,0;4.5,2.5981,0;4,1.732,0;0,1.7321,0;1.5,2.5981,0;4.309,2.513,0;2.5,.866,0;3,3.4641,0;4,3.4641,0;3,1.732,0;1,1.7321,0;2.5,2.5981,0;-1.5,.866,0;4.1445,.2675,0;4.5,4.3301,0;3.5,2.5981,0;0,1.7321,0;2.691,2.513,0;-.9397,2.0741,0;.75,2.5981,0;-.25,-.433,0;5.3435,2.5915,0;5.7213,2.0714,0;1.5868,.3736,0;1.0302,.695,0;4.883,2.9195,0;4.883,2.2767,0;4.4698,1.561,0;3.9132,1.2396,0;.0868,2.2245,0;1.75,2.1651,0;4.6806,2.8476,0;2.4132,.3736,0;2.75,3.8971,0;-1.5,.366,0;-1.5,1.366,0;-2,.866,0;3.9735,-.2024,0;4.3155,.7373,0;4.6143,.0965,0;4.067,4.5801,0;4.933,4.0801,0;4.75,4.7631,0;3.067,2.8481,0;3.933,2.3481,0;3.75,3.0311,0;-1.0265,2.5665,0;.5,3.0311,0; |
Duplicates | CHEMBL5199670 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199670.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199670.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199670.sdf |