| ChEBI182668_t0 (97681) |
| Formula | C26H29N3O3 |
| MW | 431.53 |
| InChIKey | OFQKTZRDRXZBON-LBOYIXSDNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 61 |
| Number_Heavy_Atoms | 32 |
| Number_Rings | 5 |
| Number_Bonds | 65 |
| Rotat_Bonds | 4 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 1 |
| ONatoms | 6 |
| HB_Donor | 2 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 6 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 3.67 |
| logP | 4.2395 |
| PSA | 74.43 |
| MR | 133.863 |
| ABS | 0.55 |
| Solubility | poorly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -46.6874 |
| PM7_Total_Energy_ev | -5028.73952 |
| PM7_Electronic_Energy_ev | -47359.6952 |
| PM7_Dipole_Debye | 2.38627 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.118 |
| PM7_LUMO_Energy_ev | -0.296 |
| PM7_COSMO_Area_square_ang | 431.21 |
| PM7_COSMO_Volue_cubic_ang | 529.44 |
| PM7_Electron_Affinity_ev | 0.296 |
| PM7_Ionization_Energy_ev | 8.118 |
| PM7_Energy_Gap_ev | 7.822 |
| PM7_Global_Hardness_ev | 3.911 |
| PM7_Global_Softness_ev | 0.25568908207619534 |
| PM7_Chemical_Potential_ev | -4.207 |
| PM7_Electronigativity_ev | 4.207 |
| PM7_Back_Donation_Energy_ev | -0.97775 |
| PM7_Electrophilicity_ev | 2.262701227307594 |
| OPENEYE_Name | (3~{S})-3-[[7-(1,1-dimethylallyl)-2,2-dimethyl-8~{H}-pyrano[3,2-f]indol-6-yl]methyl]-2,3,6,7-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione |
| SMILES | c1c2c(c([nH]c2cc3c1C=CC(O3)(C)C)C(C=C)(C)C)CC4C(=O)N5C(=CCC5)C(=O)N4 |
| Canonical_SMILES | C=CC(c1[nH]c2c(c1C[C@@H]1NC(=O)C3=CCCN3C1=O)cc1c(c2)OC(C=C1)(C)C)(C)C |
| InChI | 1/C26H29N3O3/c1-6-25(2,3)22-17(13-19-24(31)29-11-7-8-20(29)23(30)28-19)16-12-15-9-10-26(4,5)32-21(15)14-18(16)27-22/h6,8-10,12,14,19,27H,1,7,11,13H2,2-5H3,(H,28,30)/f/h28H |
| InChI_3D | 1S/C26H29N3O3/c1-6-25(2,3)22-17(13-19-24(31)29-11-7-8-20(29)23(30)28-19)16-12-15-9-10-26(4,5)32-21(15)14-18(16)27-22/h6,8-10,12,14,19,27H,1,7,11,13H2,2-5H3,(H,28,30)/t19-/m0/s1 |
| AuxInfo | 1/1/N:15,23,24,21,22,16,17,11,9,10,18,1,25,2,4,3,5,6,19,12,7,8,13,14,26,20,27,28,29,30,31,32/E:(2,3)(4,5)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s3;d2s3;s2d4;d5;s4;d9;;d11;s12;;;d15;s11;s17;s14;s10;s20;s20;;;s5s19;s8s16s23s24;s6s8;s13s19;s12s14s18;d13;d14;s7s20;s1;s2;s9;s10;s11;s15;s15;s16;s17;s17;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s27;s28;/rC:2.6012,.5067,0;2.6037,-1.5046,0;3.4726,-.0003,0;1.7357,0,0;4.4313,.3108,0;3.4722,-1.0081,0;1.7371,-1.0057,0;5.0234,-.5047,0;.8679,.5078,0;;4.3468,5.7755,0;4.5234,4.784,0;3.912,3.9926,0;5.9045,3.7158,0;8.2737,.3603,0;7.7734,-.5056,0;5.2353,6.2497,0;5.9607,5.5513,0;5.282,2.9259,0;0,-1.0057,0;-.3402,-1.946,0;-1.7237,-.7034,0;6.7731,-1.5053,0;6.7737,.4947,0;4.7406,1.2617,0;6.7734,-.5053,0;4.4307,-1.3199,0;4.2858,3.0643,0;5.5209,4.6454,0;2.9215,4.1296,0;6.895,3.5782,0;.8679,-1.5035,0;2.6005,1.0067,0;2.6029,-2.0046,0;.8679,1.0078,0;-.4337,.2487,0;3.897,5.9939,0;8.7737,.3601,0;8.0238,.7934,0;8.0233,-.9387,0;5.6178,6.5717,0;4.9551,6.6638,0;6.3852,5.287,0;6.2679,5.9458,0;5.7229,2.6902,0;.1299,-2.1162,0;-.8104,-1.7759,0;-.5104,-2.4162,0;-1.8101,-1.1959,0;-1.6373,-.211,0;-2.2162,-.6171,0;6.2731,-1.5051,0;7.2731,-1.5054,0;6.7729,-2.0053,0;7.2737,.4946,0;6.7739,.9947,0;6.2737,.4949,0;5.2161,1.1071,0;4.2652,1.4164,0;4.585,-1.7955,0;3.978,2.6702,0; |
| Duplicates | ChEBI182668_t0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182668_t0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182668_t0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182668_t0.sdf |