| ChEBI2523_p0 (641) |
| Formula | C22H33NO3 |
| MW | 359.51 |
| InChIKey | RLXRCZIALRMBJR-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 59 |
| Number_Heavy_Atoms | 26 |
| Number_Rings | 6 |
| Number_Bonds | 64 |
| Rotat_Bonds | 4 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 9 |
| ONatoms | 4 |
| HB_Donor | 2 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 4 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 4 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 2.36 |
| logP | 2.487 |
| PSA | 52.93 |
| MR | 104.15 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -122.86124 |
| PM7_Total_Energy_ev | -4219.83457 |
| PM7_Electronic_Energy_ev | -41297.98626 |
| PM7_Dipole_Debye | 2.04174 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.645 |
| PM7_LUMO_Energy_ev | 0.826 |
| PM7_COSMO_Area_square_ang | 341.58 |
| PM7_COSMO_Volue_cubic_ang | 442.41 |
| PM7_Electron_Affinity_ev | -0.826 |
| PM7_Ionization_Energy_ev | 8.645 |
| PM7_Energy_Gap_ev | 9.471 |
| PM7_Global_Hardness_ev | 4.7355 |
| PM7_Global_Softness_ev | 0.21117094287825997 |
| PM7_Chemical_Potential_ev | -3.9095 |
| PM7_Electronigativity_ev | 3.9095 |
| PM7_Back_Donation_Energy_ev | -1.183875 |
| PM7_Electrophilicity_ev | 1.613788433111604 |
| OPENEYE_Name | (1~{S},5~{R},7~{R},8~{R},10~{R},11~{S},12~{R},14~{S},16~{R},17~{R})-7-(2-hydroxyethyl)-5-methyl-13-methylene-9-oxa-7-azahexacyclo[8.6.2.2^{11,14}.0^{1,8}.0^{5,17}.0^{11,16}]icosan-12-ol |
| SMILES | C1(=C)C2CCC3(C1O)C(C2)C45CCCC6(C4CC3OC5N(C6)CCO)C |
| Canonical_SMILES | OCCN1C[C@]2(C)CCC[C@]34[C@H]1O[C@H](C[C@H]23)[C@]12[C@H]4C[C@H](CC1)C(=C)[C@H]2O |
| InChI | 1/C22H33NO3/c1-13-14-4-7-22(18(13)25)16(10-14)21-6-3-5-20(2)12-23(8-9-24)19(21)26-17(22)11-15(20)21/h14-19,24-25H,1,3-12H2,2H3 |
| InChI_3D | 1S/C22H33NO3/c1-13-14-4-7-22(18(13)25)16(10-14)21-6-3-5-20(2)12-23(8-9-24)19(21)26-17(22)11-15(20)21/h14-19,24-25H,1,3-12H2,2H3/t14-,15+,16-,17+,18+,19+,20-,21-,22+/m0/s1 |
| AuxInfo | 1/0/N:2,20,3,4,7,5,6,21,22,8,9,10,1,11,14,13,15,12,16,19,18,17,23,26,25,24/rA:59cCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s4;s3;;;;s1s4s8;s1;s8;s9;s9;;s6s12s13s15;s5s13s14s16;s7s10s14;s19;;s21;s10s16s21;s15s16;s12;s22;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s22;s22;s25;s26;/rC:;-.5,.866,0;1.5,.866,0;0,-1.7321,0;2,0,0;1,-1.7321,0;2,1.7321,0;1.5,.866,0;7.5,.866,0;3.5,2.5981,0;-.5,-.866,0;1,0,0;2,0,0;8,0,0;6.5,.866,0;5,1.7321,0;1.5,-.866,0;3,0,0;3,1.7321,0;4,1.7321,0;5,3.4641,0;5.5,4.3301,0;4.5,2.5981,0;6,1.7321,0;.6961,1.7234,0;6,5.1962,0;-.25,1.299,0;-1,.866,0;1.117,.5446,0;1.117,1.1874,0;.0868,-2.2245,0;-.4698,-1.9031,0;2.0868,-.4924,0;1.5302,-.171,0;1.4698,-1.9031,0;.9132,-2.2245,0;1.5302,1.9031,0;2.0868,2.2245,0;1.4132,1.3584,0;1.9698,1.037,0;7.4132,1.3584,0;7.9698,1.037,0;3.0302,2.7691,0;3.5868,3.0905,0;-1,-.866,0;1.4698,.171,0;2.25,-.433,0;8.25,-.433,0;6.75,.433,0;5.25,2.1651,0;4,2.2321,0;4,1.2321,0;4.5,1.7321,0;5.433,3.2141,0;4.567,3.7141,0;5.067,4.5801,0;5.933,4.0801,0;.2263,1.8944,0;5.75,5.6292,0; |
| Duplicates | ChEBI2523_p0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2523_p0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2523_p0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2523_p0.sdf |