| ChEBI188643 (102952) |
| Formula | C26H27N3O7 |
| MW | 493.52 |
| InChIKey | JHAXVYBLQNHGFS-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 63 |
| Number_Heavy_Atoms | 36 |
| Number_Rings | 5 |
| Number_Bonds | 67 |
| Rotat_Bonds | 4 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 5 |
| ONatoms | 10 |
| HB_Donor | 1 |
| HB_Acceptor | 6 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 8 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 10 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -2.1 |
| logP | 0.01348 |
| PSA | 137.24 |
| MR | 132.133 |
| ABS | 0.55 |
| Solubility | insoluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -136.82608 |
| PM7_Total_Energy_ev | -6179.84944 |
| PM7_Electronic_Energy_ev | -60933.23872 |
| PM7_Dipole_Debye | 4.19055 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.295 |
| PM7_LUMO_Energy_ev | -1.85 |
| PM7_COSMO_Area_square_ang | 435.92 |
| PM7_COSMO_Volue_cubic_ang | 566.7 |
| PM7_Electron_Affinity_ev | 1.85 |
| PM7_Ionization_Energy_ev | 9.295 |
| PM7_Energy_Gap_ev | 7.445 |
| PM7_Global_Hardness_ev | 3.7225 |
| PM7_Global_Softness_ev | 0.2686366689053056 |
| PM7_Chemical_Potential_ev | -5.5725 |
| PM7_Electronigativity_ev | 5.5725 |
| PM7_Back_Donation_Energy_ev | -0.930625 |
| PM7_Electrophilicity_ev | 4.170954499664204 |
| OPENEYE_Name | (1~{R},2~{S},10~{R},11~{R},12~{R},13~{S},21~{S})-10-(hydroxymethyl)-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15(20),17-tetraene-12-carbonitrile |
| SMILES | C(#N)C1C2CC3=C(C(=O)C(=C(C3=O)C)OC)C(N2C)C4N1C(C5=C(C4)C(=O)C(=C(C5=O)OC)C)CO |
| Canonical_SMILES | N#C[C@H]1[C@@H]2CC3=C([C@@H](N2C)[C@H]2N1[C@@H](CO)C1=C(C2)C(=O)C(=C(C1=O)OC)C)C(=O)C(=C(C3=O)C)OC |
| InChI | 1/C26H27N3O7/c1-10-21(31)12-7-15-20-19-13(22(32)11(2)26(36-5)24(19)34)6-14(28(20)3)16(8-27)29(15)17(9-30)18(12)23(33)25(10)35-4/h14-17,20,30H,6-7,9H2,1-5H3 |
| InChI_3D | 1S/C26H27N3O7/c1-10-21(31)12-7-15-20-19-13(22(32)11(2)26(36-5)24(19)34)6-14(28(20)3)16(8-27)29(15)17(9-30)18(12)23(33)25(10)35-4/h14-17,20,30H,6-7,9H2,1-5H3/t14-,15-,16-,17-,20-/m0/s1 |
| AuxInfo | 1/0/N:22,21,23,25,24,14,15,1,26,7,6,3,2,19,20,16,18,5,4,17,11,10,13,12,9,8,27,29,28,34,31,30,33,32,36,35/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;;;d6;d7;s2s6;s3s7;s4s8;s5s9;s2;s3;s1;s4;s5;s14s16;s15s17;s6;s7;;;;s18;t1;s16s18s20;s17s19s23;d10;d11;d12;d13;s26;s8s24;s9s25;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s34;/rC:;2.0508,2.7057,0;5.2436,.3603,0;3.0356,2.5321,0;6.2436,.3603,0;2.3515,4.4115,0;6.7436,2.9584,0;3.3363,4.2378,0;6.2436,2.0924,0;1.7087,3.6454,0;6.2436,3.8244,0;3.6784,3.2981,0;6.7436,1.2264,0;1.408,1.9397,0;4.7436,1.2264,0;1.75,0,0;3.3776,1.5924,0;6.7436,-.5057,0;1.75,1,0;4.2436,2.0924,0;1.753,6.0559,0;7.7436,2.9584,0;3.0768,-.1133,0;3.6371,5.9436,0;4.7436,2.9584,0;7.2436,-1.3717,0;-1,0,0;7.6096,-.0057,0;2.7348,.8264,0;.7239,3.8191,0;5.2436,3.8244,0;4.6632,3.1245,0;7.7436,1.2264,0;7.7436,-2.2377,0;3.9791,5.0039,0;5.2436,2.0924,0;.975,1.6897,0;1.0866,2.3227,0;4.3106,.9764,0;5.1766,1.4764,0;1.75,-.5,0;3.699,1.2094,0;6.3106,-.7557,0;1.2576,.9132,0;3.9936,2.5254,0;1.2832,5.8849,0;2.2228,6.2269,0;1.582,6.5258,0;7.7436,2.4584,0;7.7436,3.4584,0;8.2436,2.9584,0;2.607,-.2844,0;3.2478,-.5832,0;3.5467,.0577,0;3.1673,5.7726,0;4.107,6.1146,0;3.4661,6.4134,0;5.1766,3.2084,0;4.3106,2.7084,0;4.4936,3.3914,0;6.8106,-1.6217,0;7.6766,-1.1217,0;7.4936,-2.6707,0; |
| Duplicates | ChEBI188643 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188643.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188643.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188643.sdf |