| CHEMBL5188955_s0_p0 (2530970) |
| Formula | C21H31N |
| MW | 297.48 |
| InChIKey | CPCCZZOEACCXHV-UHFFFAOYNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 53 |
| Number_Heavy_Atoms | 22 |
| Number_Rings | 2 |
| Number_Bonds | 54 |
| Rotat_Bonds | 9 |
| Unbranched_Chain | 10 |
| Chiral_Centers | 1 |
| ONatoms | 1 |
| HB_Donor | 0 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 6.99 |
| logP | 5.5154 |
| PSA | 3.24 |
| MR | 101.565 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 44.57191 |
| PM7_Total_Energy_ev | -3183.08722 |
| PM7_Electronic_Energy_ev | -26045.78391 |
| PM7_Dipole_Debye | 1.25411 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.717 |
| PM7_LUMO_Energy_ev | 0.292 |
| PM7_COSMO_Area_square_ang | 381.29 |
| PM7_COSMO_Volue_cubic_ang | 431.02 |
| PM7_Electron_Affinity_ev | -0.292 |
| PM7_Ionization_Energy_ev | 8.717 |
| PM7_Energy_Gap_ev | 9.009 |
| PM7_Global_Hardness_ev | 4.5045 |
| PM7_Global_Softness_ev | 0.22200022200022201 |
| PM7_Chemical_Potential_ev | -4.2125 |
| PM7_Electronigativity_ev | 4.2125 |
| PM7_Back_Donation_Energy_ev | -1.126125 |
| PM7_Electrophilicity_ev | 1.9697143134643134 |
| OPENEYE_Name | 1-[(1~{R})-1-phenylundec-2-ynyl]pyrrolidine |
| SMILES | C(#CC(c1ccccc1)N2CCCC2)CCCCCCCC |
| Canonical_SMILES | CCCCCCCCC#C[C@@H](c1ccccc1)N1CCCC1 |
| InChI | 1/C21H31N/c1-2-3-4-5-6-7-8-12-17-21(22-18-13-14-19-22)20-15-10-9-11-16-20/h9-11,15-16,21H,2-8,13-14,18-19H2,1H3 |
| InChI_3D | 1S/C21H31N/c1-2-3-4-5-6-7-8-12-17-21(22-18-13-14-19-22)20-15-10-9-11-16-20/h9-11,15-16,21H,2-8,13-14,18-19H2,1H3/t21-/m0/s1 |
| AuxInfo | 1/0/N:13,15,17,19,20,18,16,14,3,4,5,1,9,10,6,7,2,11,12,8,21,22/E:(10,11)(13,14)(15,16)(18,19)/rA:53cCCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;s9;s9;s10;;s1;s13;s14;s15;s16;s17;s18s19;s2s8;s11s12s21;s3;s4;s5;s6;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:-1.5007,2.5395,0;-.5007,2.5411,0;.4947,5.553,0;1.3629,5.0568,0;-.3721,5.0542,0;1.3645,4.0516,0;-.3705,4.049,0;.4977,3.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.49,-4.462,0;-2.5007,2.538,0;-2.4916,-3.462,0;-2.4992,1.538,0;-2.4931,-2.462,0;-2.4977,.538,0;-2.4946,-1.462,0;-2.4961,-.462,0;.4993,2.5426,0;.5008,1.5426,0;.4939,6.053,0;1.7952,5.3081,0;-.8051,5.3041,0;1.7986,3.8036,0;-.8039,3.7996,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-2.99,-4.4627,0;-1.99,-4.4612,0;-2.4893,-4.962,0;-3.0007,2.5372,0;-2.5015,3.038,0;-1.9916,-3.4612,0;-2.9916,-3.4627,0;-2.9992,1.5372,0;-1.9992,1.5388,0;-1.9931,-2.4612,0;-2.9931,-2.4627,0;-2.9977,.5373,0;-1.9977,.5388,0;-1.9946,-1.4612,0;-2.9946,-1.4627,0;-2.9961,-.4627,0;-1.9961,-.4612,0;.9993,2.5434,0; |
| Duplicates | CHEMBL5188955_s0_p0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188955_s0_p0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188955_s0_p0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188955_s0_p0.sdf |