| ChEBI186515 (101036) |
| Formula | C26H27NO |
| MW | 369.51 |
| InChIKey | LACIUQLUNACUKC-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 55 |
| Number_Heavy_Atoms | 28 |
| Number_Rings | 4 |
| Number_Bonds | 58 |
| Rotat_Bonds | 7 |
| Unbranched_Chain | 5 |
| Chiral_Centers | 0 |
| ONatoms | 2 |
| HB_Donor | 0 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 7.19 |
| logP | 6.7781 |
| PSA | 22 |
| MR | 119.582 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 17.88147 |
| PM7_Total_Energy_ev | -4039.15846 |
| PM7_Electronic_Energy_ev | -36487.22507 |
| PM7_Dipole_Debye | 6.67033 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.521 |
| PM7_LUMO_Energy_ev | -0.78 |
| PM7_COSMO_Area_square_ang | 394.04 |
| PM7_COSMO_Volue_cubic_ang | 482.04 |
| PM7_Electron_Affinity_ev | 0.78 |
| PM7_Ionization_Energy_ev | 8.521 |
| PM7_Energy_Gap_ev | 7.741 |
| PM7_Global_Hardness_ev | 3.8705 |
| PM7_Global_Softness_ev | 0.258364552383413 |
| PM7_Chemical_Potential_ev | -4.6505 |
| PM7_Electronigativity_ev | 4.6505 |
| PM7_Back_Donation_Energy_ev | -0.967625 |
| PM7_Electrophilicity_ev | 2.7938444968350344 |
| OPENEYE_Name | (4-ethyl-1-naphthyl)-(1-pentylindol-3-yl)methanone |
| SMILES | c1ccc2c(c1)c(ccc2CC)C(=O)c3cn(c4c3cccc4)CCCCC |
| Canonical_SMILES | CCCCCn1cc(c2c1cccc2)C(=O)c1ccc(c2c1cccc2)CC |
| InChI | 1/C26H27NO/c1-3-5-10-17-27-18-24(22-13-8-9-14-25(22)27)26(28)23-16-15-19(4-2)20-11-6-7-12-21(20)23/h6-9,11-16,18H,3-5,10,17H2,1-2H3 |
| InChI_3D | 1S/C26H27NO/c1-3-5-10-17-27-18-24(22-13-8-9-14-25(22)27)26(28)23-16-15-19(4-2)20-11-6-7-12-21(20)23/h6-9,11-16,18H,3-5,10,17H2,1-2H3 |
| AuxInfo | 1/0/N:21,20,23,22,24,2,1,3,4,25,6,5,7,10,9,8,26,11,17,13,12,14,15,16,18,19,27,28/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s8;s4;;d5;d6s12;d7;d8s12;d11s14;d9s13;d10s14;s15s16;;;s17s20;s21;s23;s24;s25;s11s18s26;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:3.9271,-4.1222,0;4.9108,-4.3314,0;;0,1.0058,0;3.6208,-3.1697,0;5.5881,-3.5882,0;.868,-.4978,0;4.6523,-.7239,0;5.6357,-.9344,0;.868,1.5138,0;3.2858,.5023,0;4.2885,-2.4231,0;5.272,-2.6336,0;1.736,-.0012,0;3.9809,-1.4715,0;2.6938,-.3125,0;5.9476,-1.8926,0;1.736,1.0058,0;3.0028,-1.2636,0;7.9028,-2.314,0;4.2388,6.0722,0;6.9252,-2.1033,0;3.9298,5.1211,0;3.6208,4.1701,0;3.3118,3.219,0;3.0028,2.268,0;2.6938,1.3169,0;2.3336,-2.0067,0;3.5919,-4.4932,0;5.0638,-4.8074,0;-.4327,-.2506,0;-.4337,1.2545,0;3.1317,-3.0658,0;6.0771,-3.6922,0;.8677,-.9978,0;4.4978,-.2483,0;5.9704,-.563,0;.868,2.0138,0;3.7858,.5023,0;8.0081,-1.8252,0;7.7974,-2.8027,0;8.3915,-2.4193,0;3.7633,6.2267,0;4.7144,5.9177,0;4.3933,6.5477,0;7.0305,-1.6145,0;6.8199,-2.592,0;4.4054,4.9666,0;3.4543,5.2756,0;4.0963,4.0156,0;3.1453,4.3246,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4783,2.1135,0;2.5273,2.4225,0; |
| Duplicates | ChEBI186515 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186515.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186515.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186515.sdf |