| ChEBI193392_p0 (106735) |
| Formula | C21H41NO3 |
| MW | 355.56 |
| InChIKey | FDSLJAYOPNMZIY-LQFNOIFHNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 66 |
| Number_Heavy_Atoms | 25 |
| Number_Rings | 1 |
| Number_Bonds | 66 |
| Rotat_Bonds | 18 |
| Unbranched_Chain | 16 |
| Chiral_Centers | 2 |
| ONatoms | 4 |
| HB_Donor | 2 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 4 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 3.36 |
| logP | 4.9254 |
| PSA | 60.77 |
| MR | 110.692 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -200.03428 |
| PM7_Total_Energy_ev | -4207.05982 |
| PM7_Electronic_Energy_ev | -32160.97551 |
| PM7_Dipole_Debye | 1.71752 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.245 |
| PM7_LUMO_Energy_ev | 0.754 |
| PM7_COSMO_Area_square_ang | 470.63 |
| PM7_COSMO_Volue_cubic_ang | 500.15 |
| PM7_Electron_Affinity_ev | -0.754 |
| PM7_Ionization_Energy_ev | 9.245 |
| PM7_Energy_Gap_ev | 9.999 |
| PM7_Global_Hardness_ev | 4.9995 |
| PM7_Global_Softness_ev | 0.2000200020002 |
| PM7_Chemical_Potential_ev | -4.2455 |
| PM7_Electronigativity_ev | 4.2455 |
| PM7_Back_Donation_Energy_ev | -1.249875 |
| PM7_Electrophilicity_ev | 1.8026072857285729 |
| OPENEYE_Name | (1~{R},2~{S},4~{R})-1-hexadecyl-4-hydroxy-pyrrolidine-2-carboxylic acid |
| SMILES | C(=O)(C1CC(CN1CCCCCCCCCCCCCCCC)O)O |
| Canonical_SMILES | CCCCCCCCCCCCCCCCN1C[C@@H](C[C@H]1C(=O)O)O |
| InChI | 1/C21H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-18-19(23)17-20(22)21(24)25/h19-20,23H,2-18H2,1H3,(H,24,25)/f/h24H |
| InChI_3D | 1S/C21H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-18-19(23)17-20(22)21(24)25/h19-20,23H,2-18H2,1H3,(H,24,25)/t19-,20+/m1/s1 |
| AuxInfo | 1/1/N:6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,2,3,5,4,1,22,25,23,24/E:(24,25)/F:6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,2,3,5,4,1,22,25,24,23/rA:66cCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s2s3;;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s3s4s21;d1;s1;s5;s2;s2;s3;s3;s4;s5;s6;s6;s6;s7;s7;s8;s8;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;s24;s25;/rC:-1.9056,.241,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;.4763,17.5426,0;.4779,16.5426,0;.4794,15.5426,0;.4809,14.5426,0;.4825,13.5426,0;.484,12.5426,0;.4855,11.5426,0;.487,10.5426,0;.4886,9.5426,0;.4901,8.5426,0;.4916,7.5426,0;.4932,6.5426,0;.4947,5.5426,0;.4962,4.5426,0;.4977,3.5426,0;.4993,2.5426,0;.5008,1.5426,0;-2.7143,.8292,0;-2.0108,-.7535,0;2.7127,-.3666,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;-.0237,17.5418,0;.9763,17.5433,0;.4756,18.0426,0;.9779,16.5434,0;-.0221,16.5418,0;.9794,15.5434,0;-.0206,15.5418,0;.9809,14.5434,0;-.0191,14.5418,0;.9825,13.5434,0;-.0175,13.5418,0;.984,12.5434,0;-.016,12.5418,0;.9855,11.5434,0;-.0145,11.5418,0;.987,10.5434,0;-.013,10.5418,0;.9886,9.5434,0;-.0114,9.5418,0;.9901,8.5434,0;-.0099,8.5418,0;.9916,7.5434,0;-.0084,7.5418,0;.9932,6.5434,0;-.0068,6.5418,0;.9947,5.5434,0;-.0053,5.5418,0;.9962,4.5434,0;-.0038,4.5418,0;.9977,3.5434,0;-.0023,3.5418,0;.9993,2.5434,0;-.0007,2.5418,0;-2.4677,-.9566,0;2.8664,-.8424,0; |
| Duplicates | ChEBI193392_p0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193392_p0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193392_p0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193392_p0.sdf |