| ChEBI185477 (100104) |
| Formula | C26H43NO |
| MW | 385.63 |
| InChIKey | AYPYUZXAFNVUEC-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 71 |
| Number_Heavy_Atoms | 28 |
| Number_Rings | 2 |
| Number_Bonds | 72 |
| Rotat_Bonds | 18 |
| Unbranched_Chain | 18 |
| Chiral_Centers | 0 |
| ONatoms | 2 |
| HB_Donor | 2 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 0 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 9.64 |
| logP | 8.6775 |
| PSA | 36.02 |
| MR | 127.007 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -86.14607 |
| PM7_Total_Energy_ev | -4257.18965 |
| PM7_Electronic_Energy_ev | -34897.05232 |
| PM7_Dipole_Debye | 1.54551 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.014 |
| PM7_LUMO_Energy_ev | -0.139 |
| PM7_COSMO_Area_square_ang | 513.84 |
| PM7_COSMO_Volue_cubic_ang | 553.08 |
| PM7_Electron_Affinity_ev | 0.139 |
| PM7_Ionization_Energy_ev | 8.014 |
| PM7_Energy_Gap_ev | 7.875 |
| PM7_Global_Hardness_ev | 3.9375 |
| PM7_Global_Softness_ev | 0.25396825396825395 |
| PM7_Chemical_Potential_ev | -4.0765 |
| PM7_Electronigativity_ev | 4.0765 |
| PM7_Back_Donation_Energy_ev | -0.984375 |
| PM7_Electrophilicity_ev | 2.1102034603174604 |
| OPENEYE_Name | 2-octadecyl-1~{H}-indol-3-ol |
| SMILES | c1ccc2c(c1)c(c([nH]2)CCCCCCCCCCCCCCCCCC)O |
| Canonical_SMILES | CCCCCCCCCCCCCCCCCCc1[nH]c2c(c1O)cccc2 |
| InChI | 1/C26H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-25-26(28)23-20-18-19-21-24(23)27-25/h18-21,27-28H,2-17,22H2,1H3 |
| InChI_3D | 1S/C26H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-25-26(28)23-20-18-19-21-24(23)27-25/h18-21,27-28H,2-17,22H2,1H3 |
| AuxInfo | 1/0/N:9,11,13,15,17,19,21,23,25,26,24,22,20,18,16,14,12,1,2,3,4,10,5,6,8,7,27,28/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24s25;s6s8;s7;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;17.2856,4.5031,0;4.2858,.5024,0;17.2856,3.5031,0;5.2858,.5024,0;17.2857,2.5031,0;6.2858,.5025,0;17.2857,1.5031,0;7.2858,.5025,0;17.2858,.5031,0;8.2858,.5026,0;16.2858,.503,0;9.2858,.5026,0;15.2858,.503,0;10.2858,.5027,0;14.2858,.5029,0;11.2858,.5028,0;13.2858,.5029,0;12.2858,.5028,0;2.6938,1.3169,0;3.0028,-1.2636,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;16.7856,4.5031,0;17.7856,4.5031,0;17.2855,5.0031,0;4.2858,1.0024,0;4.2858,.0024,0;17.7856,3.5031,0;16.7856,3.5031,0;5.2858,1.0024,0;5.2858,.0024,0;17.7857,2.5031,0;16.7857,2.5031,0;6.2858,1.0025,0;6.2858,.0025,0;17.7857,1.5031,0;16.7857,1.5031,0;7.2858,1.0025,0;7.2858,.0025,0;17.2858,.0031,0;17.7858,.5031,0;8.2858,1.0026,0;8.2858,.0026,0;16.2858,.003,0;16.2858,1.003,0;9.2858,1.0026,0;9.2858,.0026,0;15.2858,.003,0;15.2858,1.003,0;10.2858,1.0027,0;10.2858,.0027,0;14.2858,.0029,0;14.2858,1.0029,0;11.2858,1.0028,0;11.2858,.0028,0;13.2858,.0029,0;13.2858,1.0029,0;12.2858,1.0028,0;12.2858,.0028,0;2.8483,1.7924,0;3.4918,-1.3676,0; |
| Duplicates | ChEBI185477 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185477.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185477.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185477.sdf |