| DB12611_p7_t0 (10382) |
| Formula | C22H26N7O2 |
| MW | 420.49 |
| InChIKey | NDEXUOWTGYUVGA-NMCWTSPLNA-O |
| Entry_Date | 2023-09-01 |
| Net_Charge | 1 |
| Number_Atoms | 57 |
| Number_Heavy_Atoms | 31 |
| Number_Rings | 5 |
| Number_Bonds | 61 |
| Rotat_Bonds | 5 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 1 |
| ONatoms | 9 |
| HB_Donor | 4 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 6 |
| OpenEye_HB_Acceptors | 4 |
| Lipinski_HB_Donors | 4 |
| Lipinski_HB_Acceptors | 9 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 3.7 |
| logP | 2.0072 |
| PSA | 136.1 |
| MR | 121.709 |
| ABS | 0.55 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 182.15593 |
| PM7_Total_Energy_ev | -4939.37943 |
| PM7_Electronic_Energy_ev | -42755.86768 |
| PM7_Dipole_Debye | 23.78621 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -10.292 |
| PM7_LUMO_Energy_ev | -3.834 |
| PM7_COSMO_Area_square_ang | 428.59 |
| PM7_COSMO_Volue_cubic_ang | 487.31 |
| PM7_Electron_Affinity_ev | 3.834 |
| PM7_Ionization_Energy_ev | 10.292 |
| PM7_Energy_Gap_ev | 6.458 |
| PM7_Global_Hardness_ev | 3.229 |
| PM7_Global_Softness_ev | 0.3096934035305048 |
| PM7_Chemical_Potential_ev | -7.063 |
| PM7_Electronigativity_ev | 7.063 |
| PM7_Back_Donation_Energy_ev | -0.80725 |
| PM7_Electrophilicity_ev | 7.724677764013626 |
| OPENEYE_Name | [(1~{R})-1-cyclohexyl-2-[[2-(1-methylpyrazol-4-yl)-9-oxo-3,10,11-triazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7,11-pentaen-6-yl]amino]-2-oxo-ethyl]ammonium |
| SMILES | c1c2c3c(c([nH]c3cc1NC(=O)C(C4CCCCC4)[NH3+])c5cnn(c5)C)C=NNC2=O |
| Canonical_SMILES | Cn1ncc(c1)c1[nH]c2c3c1cn[nH]c(=O)c3cc(c2)NC(=O)[C@@H](C1CCCCC1)[NH3+] |
| InChI | 1/C22H25N7O2/c1-29-11-13(9-25-29)20-16-10-24-28-21(30)15-7-14(8-17(27-20)18(15)16)26-22(31)19(23)12-5-3-2-4-6-12/h7-12,19,27H,2-6,23H2,1H3,(H,26,31)(H,28,30)/p+1/fC22H26N7O2/h23,26,28H/q+1 |
| InChI_3D | 1S/C22H25N7O2/c1-29-11-13(9-25-29)20-16-10-24-28-21(30)15-7-14(8-17(27-20)18(15)16)26-22(31)19(23)12-5-3-2-4-6-12/h7-12,19,27H,2-6,23H2,1H3,(H,26,31)(H,28,30)/p+1/t19-/m1/s1 |
| AuxInfo | 1/1/N:21,15,16,17,18,19,1,2,3,12,4,20,6,10,7,8,9,5,22,11,13,14,28,24,23,29,25,27,26,30,31/E:(3,4)(5,6)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3d4;d1s5;s5;s2d5;s1d2;s6d8;s8;s7;;;s15;s15;s16;s17;s18s19;;s14s20;d3;d12;s9s11;s4s21s23;s13s24;s22;s10s14;d13;d14;s1;s2;s3;s4;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s25;s27;s28;s28;s29;s28;/rC:-2.1108,-3.7464,0;-2.8132,-2.1631,0;-.3065,.9518,0;1.0015,0,0;-1.0909,-2.3464,0;;-1.1967,-3.3408,0;-.2811,-1.7597,0;-1.8991,-1.7576,0;-2.919,-3.1575,0;-.5888,-.8082,0;.6985,-2.1336,0;-.4852,-4.0435,0;-3.9389,-4.5574,0;-4.7038,-8.4933,0;-5.3982,-7.7737,0;-3.732,-8.2574,0;-5.118,-6.8083,0;-3.4518,-7.292,0;-4.1433,-6.5626,0;2.2648,1.2595,0;-4.853,-4.963,0;.5008,1.5426,0;1.0346,-3.0755,0;-1.5888,-.8069,0;1.3133,.9518,0;.5078,-3.9255,0;-5.2585,-4.0489,0;-3.8331,-3.563,0;-.8097,-4.9894,0;-3.1307,-5.1463,0;-2.1637,-4.2435,0;-3.2173,-1.8687,0;-.7821,1.1061,0;1.2949,-.4049,0;1.0498,-1.7779,0;-4.5024,-8.9509,0;-5.119,-8.7719,0;-5.6926,-8.1778,0;-5.8471,-7.5534,0;-3.235,-8.3117,0;-3.6997,-8.7563,0;-5.6152,-6.7554,0;-5.1532,-6.3096,0;-3.155,-6.8896,0;-3.0035,-7.5136,0;-3.7273,-6.2852,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;-5.3101,-5.1657,0;-1.8822,-.402,0;.7764,-4.3472,0;-5.7156,-4.2517,0;-4.8015,-3.8461,0;-4.2372,-3.2686,0;-5.4613,-3.5918,0; |
| Duplicates | DB12611_p7_t0 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12611_p7_t0.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12611_p7_t0.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12611_p7_t0.sdf |