| DB01017_p0_t0 (1191) |
| Formula | C23H27N3O7 |
| MW | 457.48 |
| InChIKey | DYKFCLLONBREIL-PECIQRARNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 60 |
| Number_Heavy_Atoms | 33 |
| Number_Rings | 4 |
| Number_Bonds | 63 |
| Rotat_Bonds | 7 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 4 |
| ONatoms | 10 |
| HB_Donor | 5 |
| HB_Acceptor | 7 |
| OpenEye_HB_Donors | 6 |
| OpenEye_HB_Acceptors | 5 |
| Lipinski_HB_Donors | 5 |
| Lipinski_HB_Acceptors | 10 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -0.93 |
| logP | 0.8869 |
| PSA | 164.63 |
| MR | 118.573 |
| ABS | 0.55 |
| Solubility | poorly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -233.58466 |
| PM7_Total_Energy_ev | -5814.53596 |
| PM7_Electronic_Energy_ev | -53851.23905 |
| PM7_Dipole_Debye | 7.46337 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.572 |
| PM7_LUMO_Energy_ev | -1.078 |
| PM7_COSMO_Area_square_ang | 417.13 |
| PM7_COSMO_Volue_cubic_ang | 514 |
| PM7_Electron_Affinity_ev | 1.078 |
| PM7_Ionization_Energy_ev | 8.572 |
| PM7_Energy_Gap_ev | 7.494 |
| PM7_Global_Hardness_ev | 3.747 |
| PM7_Global_Softness_ev | 0.26688017080330934 |
| PM7_Chemical_Potential_ev | -4.825 |
| PM7_Electronigativity_ev | 4.825 |
| PM7_Back_Donation_Energy_ev | -0.93675 |
| PM7_Electrophilicity_ev | 3.1065685882038965 |
| OPENEYE_Name | (4~{S},4~{a}~{S},5~{a}~{R},12~{a}~{S})-4,7-bis(dimethylamino)-3,10,12,12~{a}-tetrahydroxy-1,11-dioxo-4~{a},5,5~{a},6-tetrahydro-4~{H}-tetracene-2-carboxamide |
| SMILES | c1cc(c2c(c1N(C)C)CC3C(=C(C4(C(=O)C(=C(C(C4C3)N(C)C)O)C(=O)N)O)O)C2=O)O |
| Canonical_SMILES | CN([C@@H]1C(=C(C(=O)N)C(=O)[C@@]2([C@H]1C[C@@H]1Cc3c(C(=O)C1=C2O)c(O)ccc3N(C)C)O)O)C |
| InChI | 1/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/f/h24H2 |
| InChI_3D | 1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 |
| AuxInfo | 1/1/N:20,21,22,23,1,2,14,15,16,4,18,5,6,9,3,8,17,7,10,11,12,13,19,24,25,26,30,27,31,32,28,29,33/E:(1,2)(3,4)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s3;;s7;d8;d9;s8;s8;s4;;s9s14s15;s10;s15s17;s11s12s18;;;;;s13;s5s20s21;s17s22s23;d7;d12;d13;s6;s10;s11;s19;s1;s2;s14;s14;s15;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s30;s31;s32;s33;/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;.0019,3.0134,0;1.7339,3.0134,0;8.2017,2.6681,0;6.8801,3.7877,0;7.8097,-1.514,0;.8679,2.5134,0;7.2177,2.8464,0;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;-.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;.2519,3.4464,0;-.2481,2.5804,0;-.4311,3.2634,0;1.4839,3.4464,0;1.9839,2.5804,0;2.1669,3.2634,0;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;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 | DB01017_p0_t0 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01017_p0_t0.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01017_p0_t0.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01017_p0_t0.sdf |