| ChEBI189094_t0 (103343) |
| Formula | C20H34O2 |
| MW | 306.49 |
| InChIKey | PGVUQRGISXSKPM-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 56 |
| Number_Heavy_Atoms | 22 |
| Number_Rings | 4 |
| Number_Bonds | 59 |
| Rotat_Bonds | 2 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 8 |
| ONatoms | 2 |
| HB_Donor | 2 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 4.51 |
| logP | 3.9969 |
| PSA | 40.46 |
| MR | 91.0816 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -144.2833 |
| PM7_Total_Energy_ev | -3507.88446 |
| PM7_Electronic_Energy_ev | -33222.91918 |
| PM7_Dipole_Debye | 1.97371 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -10.045 |
| PM7_LUMO_Energy_ev | 2.741 |
| PM7_COSMO_Area_square_ang | 309.59 |
| PM7_COSMO_Volue_cubic_ang | 411.92 |
| PM7_Electron_Affinity_ev | -2.741 |
| PM7_Ionization_Energy_ev | 10.045 |
| PM7_Energy_Gap_ev | 12.786 |
| PM7_Global_Hardness_ev | 6.393 |
| PM7_Global_Softness_ev | 0.1564210855623338 |
| PM7_Chemical_Potential_ev | -3.652 |
| PM7_Electronigativity_ev | 3.652 |
| PM7_Back_Donation_Energy_ev | -1.59825 |
| PM7_Electrophilicity_ev | 1.0431021429688723 |
| OPENEYE_Name | (1~{R},2~{R},3~{R},5~{R},6~{R},9~{S},10~{R},14~{R})-2,6,11,11,14-pentamethyltetracyclo[7.6.0.0^{1,6}.0^{10,14}]pentadecane-3,5-diol |
| SMILES | C1CC2(C(CC(C(C23C1C4C(C3)(CCC4(C)C)C)C)O)O)C |
| Canonical_SMILES | O[C@@H]1C[C@@H](O)[C@]2([C@]3([C@H]1C)C[C@@]1([C@H]([C@@H]3CC2)C(CC1)(C)C)C)C |
| InChI | 1/C20H34O2/c1-12-14(21)10-15(22)19(5)7-6-13-16-17(2,3)8-9-18(16,4)11-20(12,13)19/h12-16,21-22H,6-11H2,1-5H3 |
| InChI_3D | 1S/C20H34O2/c1-12-14(21)10-15(22)19(5)7-6-13-16-17(2,3)8-9-18(16,4)11-20(12,13)19/h12-16,21-22H,6-11H2,1-5H3/t12-,13-,14+,15+,16+,18+,19-,20-/m0/s1 |
| AuxInfo | 1/0/N:16,19,20,17,18,1,2,4,3,5,6,9,7,10,11,8,15,13,14,12,21,22/E:(2,3)/rA:56cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;;s1;s7;;s5s9;s5;s6s7s9;s3s6s8;s2s11s12;s4s8;s9;s13;s14;s15;s15;s10;s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;/rC:;-.309,-.9511,0;3.4271,.5878,0;3.118,1.5388,0;1.5181,-2.9401,0;2.309,-.9511,0;1,0,0;1.809,.5878,0;2.2226,-1.3578,0;2.3271,-2.3523,0;.6045,-2.5334,0;1.309,-.9511,0;2.618,0,0;.5,-1.5388,0;2.118,1.5388,0;2.4645,-.3875,0;4.0338,-1.0286,0;-1.0155,-2.4138,0;1.1399,1.7468,0;2.301,3.2793,0;3.2884,-2.0767,0;.1812,-4.2314,0;-.4891,.104,0;.0523,.4973,0;-.559,-1.3841,0;-.7658,-.7477,0;3.8838,.7912,0;3.6771,.1548,0;3.0658,2.0361,0;3.6071,1.6428,0;1.8777,-3.2874,0;1.2385,-3.3546,0;2.7981,-1.055,0;2.2568,-1.4483,0;.7061,-.4045,0;2.2845,.7423,0;2.7213,-1.3927,0;2.5463,-2.8017,0;.1057,-2.4985,0;1.9793,-.2665,0;2.9496,-.5085,0;2.5854,.0977,0;4.3277,-.6241,0;3.7399,-1.4331,0;4.4383,-1.3225,0;-.7655,-2.8469,0;-1.2655,-1.9808,0;-1.4486,-2.6638,0;1.0359,1.2577,0;.6508,1.8507,0;1.2438,2.2358,0;1.8037,3.3315,0;2.3532,3.7765,0;2.7982,3.227,0;3.648,-2.424,0;-.2995,-4.3692,0; |
| Duplicates | ChEBI189094_t0;ChEBI189094_t1 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189094_t0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189094_t0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189094_t0.sdf |