| DB12035_p0_t0 (9765) |
| Formula | C24H29N3O8 |
| MW | 487.51 |
| InChIKey | PQJQFLNBMSCUSH-ZFJUVRDGNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 64 |
| Number_Heavy_Atoms | 35 |
| Number_Rings | 4 |
| Number_Bonds | 67 |
| Rotat_Bonds | 9 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 4 |
| ONatoms | 11 |
| HB_Donor | 5 |
| HB_Acceptor | 7 |
| OpenEye_HB_Donors | 6 |
| OpenEye_HB_Acceptors | 7 |
| Lipinski_HB_Donors | 5 |
| Lipinski_HB_Acceptors | 11 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | -1.06 |
| logP | 0.8141 |
| PSA | 173.86 |
| MR | 122.927 |
| ABS | 0.55 |
| Solubility | poorly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -253.84449 |
| PM7_Total_Energy_ev | -6258.61105 |
| PM7_Electronic_Energy_ev | -59596.70787 |
| PM7_Dipole_Debye | 7.65278 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.257 |
| PM7_LUMO_Energy_ev | -1.069 |
| PM7_COSMO_Area_square_ang | 441.98 |
| PM7_COSMO_Volue_cubic_ang | 553.1 |
| PM7_Electron_Affinity_ev | 1.069 |
| PM7_Ionization_Energy_ev | 9.257 |
| PM7_Energy_Gap_ev | 8.188 |
| PM7_Global_Hardness_ev | 4.094 |
| PM7_Global_Softness_ev | 0.24425989252564728 |
| PM7_Chemical_Potential_ev | -5.163 |
| PM7_Electronigativity_ev | 5.163 |
| PM7_Back_Donation_Energy_ev | -1.0235 |
| PM7_Electrophilicity_ev | 3.2555653395212505 |
| OPENEYE_Name | (4~{S},4~{a}~{S},5~{a}~{R},12~{a}~{S})-4-(dimethylamino)-3,10,12,12~{a}-tetrahydroxy-7-[[methoxy(methyl)amino]methyl]-1,11-dioxo-4~{a},5,5~{a},6-tetrahydro-4~{H}-tetracene-2-carboxamide |
| SMILES | c1cc(c2c(c1CN(C)OC)CC3C(=C(C4(C(=O)C(=C(C(C4C3)N(C)C)O)C(=O)N)O)O)C2=O)O |
| Canonical_SMILES | CON(Cc1ccc(c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=C(C(=O)[C@]3(C(=C1C2=O)O)O)C(=O)N)O)O)C |
| InChI | 1/C24H29N3O8/c1-26(2)18-13-8-11-7-12-10(9-27(3)35-4)5-6-14(28)16(12)19(29)15(11)21(31)24(13,34)22(32)17(20(18)30)23(25)33/h5-6,11,13,18,28,30-31,34H,7-9H2,1-4H3,(H2,25,33)/f/h25H2 |
| InChI_3D | 1S/C24H29N3O8/c1-26(2)18-13-8-11-7-12-10(9-27(3)35-4)5-6-14(28)16(12)19(29)15(11)21(31)24(13,34)22(32)17(20(18)30)23(25)33/h5-6,11,13,18,28,30-31,34H,7-9H2,1-4H3,(H2,25,33)/t11-,13-,18-,24-/m0/s1 |
| AuxInfo | 1/1/N:20,21,22,23,1,2,14,15,24,5,16,4,18,6,9,3,8,17,7,10,11,12,13,19,25,26,27,31,28,32,33,29,30,34,35/E:(1,2)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s3;;s7;d8;d9;s8;s8;s4;;s9s14s15;s10;s15s17;s11s12s18;;;;;s5;s13;s17s20s21;s22s24;d7;d12;d13;s6;s10;s11;s19;s23s27;s1;s2;s14;s14;s15;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s31;s32;s33;s34;/rC:0,1.0056,0;;1.7371,0,0;1.7358,1.0056,0;.8679,1.5134,0;.8679,-.4978,0;2.6038,-.4989,0;6.9531,-.0086,0;3.4738,-.0002,0;6.958,.9998,0;4.3422,-.5012,0;6.0765,-.5057,0;7.816,-.514,0;2.6012,1.5123,0;4.3415,1.5149,0;3.4735,1.0078,0;6.0865,1.5111,0;5.2154,1.0084,0;5.2104,0,0;8.2017,2.6681,0;6.8801,3.7877,0;.0019,4.0134,0;1.7339,5.0134,0;.8679,2.5134,0;7.8097,-1.514,0;7.2177,2.8464,0;.8679,3.5134,0;2.6029,-1.4989,0;6.0702,-1.5057,0;8.6851,-.0195,0;.8676,-1.4978,0;7.827,1.4947,0;4.3423,-1.5012,0;4.3456,.5022,0;1.7339,4.0134,0;-.4337,1.2543,0;-.4327,-.2506,0;2.2783,1.8941,0;2.922,1.8958,0;4.019,1.897,0;4.6627,1.8981,0;3.0404,.7579,0;5.766,1.8949,0;5.6478,.7573,0;8.1125,2.1761,0;8.2908,3.1601,0;8.6937,2.5789,0;7.3508,3.9564,0;6.4095,3.6189,0;6.7113,4.2583,0;.2519,4.4464,0;-.2481,3.5804,0;-.4311,4.2634,0;2.2339,5.0134,0;1.2339,5.0134,0;1.7339,5.5134,0;1.3679,2.5134,0;.3679,2.5134,0;7.3751,-1.7613,0;8.2411,-1.7667,0;1.3005,-1.7479,0;8.2585,1.2421,0;3.9094,-1.7513,0;3.912,.2533,0; |
| Duplicates | DB12035_p0_t0 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12035_p0_t0.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12035_p0_t0.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12035_p0_t0.sdf |