| ChEBI192659 (106225) |
| Formula | C23H33NO |
| MW | 339.52 |
| InChIKey | VMYRYXPWWCSDCO-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 58 |
| Number_Heavy_Atoms | 25 |
| Number_Rings | 3 |
| Number_Bonds | 60 |
| Rotat_Bonds | 8 |
| Unbranched_Chain | 7 |
| 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 | 6.95 |
| logP | 6.4766 |
| PSA | 22 |
| MR | 108.445 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -33.23589 |
| PM7_Total_Energy_ev | -3752.10403 |
| PM7_Electronic_Energy_ev | -34279.80492 |
| PM7_Dipole_Debye | 6.232 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.459 |
| PM7_LUMO_Energy_ev | -0.202 |
| PM7_COSMO_Area_square_ang | 373.86 |
| PM7_COSMO_Volue_cubic_ang | 476.77 |
| PM7_Electron_Affinity_ev | 0.202 |
| PM7_Ionization_Energy_ev | 8.459 |
| PM7_Energy_Gap_ev | 8.257 |
| PM7_Global_Hardness_ev | 4.1285 |
| PM7_Global_Softness_ev | 0.24221872350732712 |
| PM7_Chemical_Potential_ev | -4.3305 |
| PM7_Electronigativity_ev | 4.3305 |
| PM7_Back_Donation_Energy_ev | -1.032125 |
| PM7_Electrophilicity_ev | 2.2711917463969966 |
| OPENEYE_Name | (1-heptylindol-3-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone |
| SMILES | c1ccc2c(c1)c(cn2CCCCCCC)C(=O)C3C(C3(C)C)(C)C |
| Canonical_SMILES | CCCCCCCn1cc(c2c1cccc2)C(=O)C1C(C1(C)C)(C)C |
| InChI | 1/C23H33NO/c1-6-7-8-9-12-15-24-16-18(17-13-10-11-14-19(17)24)20(25)21-22(2,3)23(21,4)5/h10-11,13-14,16,21H,6-9,12,15H2,1-5H3 |
| InChI_3D | 1S/C23H33NO/c1-6-7-8-9-12-15-24-16-18(17-13-10-11-14-19(17)24)20(25)21-22(2,3)23(21,4)5/h10-11,13-14,16,21H,6-9,12,15H2,1-5H3 |
| AuxInfo | 1/0/N:17,13,14,15,16,18,19,20,21,1,2,22,3,4,23,5,6,7,8,9,10,11,12,24,25/E:(2,3,4,5)(22,23)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;s9;s10;s10s11;s11;s11;s12;s12;;s17;s18;s19;s20;s21;s22;s5s8s23;d9;s1;s2;s3;s4;s5;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;4.7145,-1.6275,0;4.6792,-2.6269,0;5.5645,-2.1578,0;5.2181,-4.2918,0;3.6888,-2.7653,0;6.2337,-1.4147,0;6.1796,-2.9463,0;4.8568,7.9743,0;4.5478,7.0233,0;4.2388,6.0722,0;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;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;4.9017,-1.1639,0;4.7424,-4.4458,0;5.6938,-4.1379,0;5.3721,-4.7675,0;3.758,-3.2605,0;3.6196,-2.2701,0;3.1936,-2.8345,0;5.8621,-1.0802,0;6.5683,-1.0432,0;6.6052,-1.7493,0;6.5738,-2.6388,0;5.7853,-3.2539,0;6.4871,-3.3406,0;4.3813,8.1288,0;5.3324,7.8198,0;5.0113,8.4499,0;5.0234,6.8688,0;4.0723,7.1778,0;4.7144,5.9177,0;3.7633,6.2267,0;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 | ChEBI192659 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192659.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192659.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192659.sdf |