| ChEBI183410 (98225) |
| Formula | C21H28BrNO |
| MW | 390.36 |
| InChIKey | HEWSXAZQMCDEMO-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 52 |
| Number_Heavy_Atoms | 24 |
| Number_Rings | 3 |
| Number_Bonds | 54 |
| Rotat_Bonds | 7 |
| Unbranched_Chain | 6 |
| 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 | 6.25 |
| logP | 6.0714 |
| PSA | 22 |
| MR | 106.701 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -17.48756 |
| PM7_Total_Energy_ev | -3661.10997 |
| PM7_Electronic_Energy_ev | -31469.89862 |
| PM7_Dipole_Debye | 5.01953 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.574 |
| PM7_LUMO_Energy_ev | -0.319 |
| PM7_COSMO_Area_square_ang | 375.23 |
| PM7_COSMO_Volue_cubic_ang | 463.38 |
| PM7_Electron_Affinity_ev | 0.319 |
| PM7_Ionization_Energy_ev | 8.574 |
| PM7_Energy_Gap_ev | 8.255 |
| PM7_Global_Hardness_ev | 4.1275 |
| PM7_Global_Softness_ev | 0.24227740763173833 |
| PM7_Chemical_Potential_ev | -4.4465 |
| PM7_Electronigativity_ev | 4.4465 |
| PM7_Back_Donation_Energy_ev | -1.031875 |
| PM7_Electrophilicity_ev | 2.3950771956390065 |
| OPENEYE_Name | [1-(5-bromopentyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone |
| SMILES | c1ccc2c(c1)c(cn2CCCCCBr)C(=O)C3C(C3(C)C)(C)C |
| Canonical_SMILES | BrCCCCCn1cc(c2c1cccc2)C(=O)C1C(C1(C)C)(C)C |
| InChI | 1/C21H28BrNO/c1-20(2)19(21(20,3)4)18(24)16-14-23(13-9-5-8-12-22)17-11-7-6-10-15(16)17/h6-7,10-11,14,19H,5,8-9,12-13H2,1-4H3 |
| InChI_3D | 1S/C21H28BrNO/c1-20(2)19(21(20,3)4)18(24)16-14-23(13-9-5-8-12-22)17-11-7-6-10-15(16)17/h6-7,10-11,14,19H,5,8-9,12-13H2,1-4H3 |
| AuxInfo | 1/0/N:13,14,15,16,17,1,2,19,18,3,4,21,20,5,6,7,8,9,10,11,12,24,22,23/E:(1,2,3,4)(20,21)/rA:52nCCCCCCCCCCCCCCCCCCCCCNOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;s9;s10;s10s11;s11;s11;s12;s12;;s17;s17;s18;s19;s5s8s20;d9;s21;s1;s2;s3;s4;s5;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/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;3.6208,4.1701,0;3.3118,3.219,0;3.9298,5.1211,0;3.0028,2.268,0;4.2388,6.0722,0;2.6938,1.3169,0;2.3336,-2.0067,0;4.5478,7.0233,0;-.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;3.1453,4.3246,0;4.0963,4.0156,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4543,5.2756,0;4.4054,4.9666,0;3.4783,2.1135,0;2.5273,2.4225,0;4.7144,5.9177,0;3.7633,6.2267,0; |
| Duplicates | ChEBI183410 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183410.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183410.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183410.sdf |