| ChEBI181597_s0 (97090) |
| Formula | C22H32O5 |
| MW | 376.49 |
| InChIKey | NGFGTILXQGWJEE-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 59 |
| Number_Heavy_Atoms | 27 |
| Number_Rings | 4 |
| Number_Bonds | 62 |
| Rotat_Bonds | 4 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 7 |
| ONatoms | 5 |
| HB_Donor | 1 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 4 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 5 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 2.29 |
| logP | 3.0457 |
| PSA | 72.83 |
| MR | 102.15 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -221.91846 |
| PM7_Total_Energy_ev | -4611.24731 |
| PM7_Electronic_Energy_ev | -43071.63976 |
| PM7_Dipole_Debye | 6.74091 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.319 |
| PM7_LUMO_Energy_ev | 0.495 |
| PM7_COSMO_Area_square_ang | 361.55 |
| PM7_COSMO_Volue_cubic_ang | 471.91 |
| PM7_Electron_Affinity_ev | -0.495 |
| PM7_Ionization_Energy_ev | 9.319 |
| PM7_Energy_Gap_ev | 9.814 |
| PM7_Global_Hardness_ev | 4.907 |
| PM7_Global_Softness_ev | 0.2037905033625433 |
| PM7_Chemical_Potential_ev | -4.412 |
| PM7_Electronigativity_ev | 4.412 |
| PM7_Back_Donation_Energy_ev | -1.22675 |
| PM7_Electrophilicity_ev | 1.9834668840432035 |
| OPENEYE_Name | [(1~{R},2~{S},4~{R},5~{R},6~{R},9~{R},12~{S})-12-hydroxy-5-isopropyl-6,9-dimethyl-3-oxo-15-oxatetracyclo[7.6.1.0^{2,6}.0^{13,16}]hexadec-13(16)-en-4-yl] acetate |
| SMILES | C12=C3C(C4C(=O)C(C(C4(CCC3(CCC1O)C)C)C(C)C)OC(=O)C)OC2 |
| Canonical_SMILES | CC(=O)O[C@H]1C(=O)[C@H]2[C@]([C@H]1C(C)C)(C)CC[C@]1(C3=C(CO[C@H]23)[C@@H](O)CC1)C |
| InChI | 1/C22H32O5/c1-11(2)15-20(27-12(3)23)18(25)17-19-16-13(10-26-19)14(24)6-7-21(16,4)8-9-22(15,17)5/h11,14-15,17,19-20,24H,6-10H2,1-5H3 |
| InChI_3D | 1S/C22H32O5/c1-11(2)15-20(27-12(3)23)18(25)17-19-16-13(10-26-19)14(24)6-7-21(16,4)8-9-22(15,17)5/h11,14-15,17,19-20,24H,6-10H2,1-5H3/t14-,15-,17+,19-,20+,21-,22+/m0/s1 |
| AuxInfo | 1/0/N:20,21,17,18,19,6,7,8,9,5,22,4,1,11,14,2,12,3,10,13,15,16,24,26,23,25,27/E:(1,2)/rA:59cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;s6;;s8;s2;s1s6;s3s10;s3;s13;s2s7s8;s9s12s14;s4;s15;s16;;;s14s20s21;d3;d4;s5s10;s11;s4s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s26;/rC:;-.5,.866,0;-3.1934,1.1601,0;-6.0287,1.3195,0;-.7651,-.7301,0;1.5,.866,0;1,1.732,0;-.3653,2.6629,0;-1.3209,2.9577,0;-1.4888,.717,0;1,0,0;-2.2219,1.3972,0;-3.7191,2.0108,0;-3.0725,2.7736,0;0,1.732,0;-2.1472,2.3944,0;-6.8198,.7077,0;.5,.866,0;-1.2811,1.8944,0;-3.9551,4.5856,0;-5.3446,4.3227,0;-4.5184,3.7594,0;-3.5726,.2348,0;-6.163,2.3104,0;-1.6526,-.2695,0;2.6445,-.5985,0;-5.1034,.9402,0;-.3789,-1.0477,0;-1.0405,-1.1474,0;1.883,1.1874,0;1.883,.5446,0;.9132,2.2244,0;1.4698,1.9031,0;-.328,3.1615,0;.1291,2.7374,0;-1.6874,3.2978,0;-1.0709,3.3907,0;-1.3415,1.1948,0;.9132,-.4924,0;-2.3477,.9132,0;-4.0646,2.3722,0;-2.8355,3.2139,0;-6.5139,.3122,0;-7.1257,1.1033,0;-7.2153,.4019,0;.933,1.116,0;.067,.616,0;.75,.433,0;-1.0311,2.3274,0;-1.5311,1.4613,0;-.8481,1.6444,0;-3.5419,4.304,0;-4.3682,4.8673,0;-3.6734,4.9988,0;-5.0629,4.7358,0;-5.7577,4.6044,0;-5.6263,3.9096,0;-4.8,3.3463,0;2.7313,-1.0909,0; |
| Duplicates | ChEBI181597_s0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181597_s0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181597_s0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181597_s0.sdf |