| CHEMBL5188936_p0 (2530947) |
| Formula | C21H30N6O4 |
| MW | 430.51 |
| InChIKey | UMHNECZGRKOOCF-LNNLXFCONA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 61 |
| Number_Heavy_Atoms | 31 |
| Number_Rings | 4 |
| Number_Bonds | 64 |
| Rotat_Bonds | 11 |
| Unbranched_Chain | 4 |
| Chiral_Centers | 2 |
| ONatoms | 10 |
| HB_Donor | 2 |
| HB_Acceptor | 4 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 6 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 10 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 0.68 |
| logP | 1.9375 |
| PSA | 110.61 |
| MR | 117.392 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -74.39173 |
| PM7_Total_Energy_ev | -5280.94617 |
| PM7_Electronic_Energy_ev | -48905.70127 |
| PM7_Dipole_Debye | 1.38979 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.041 |
| PM7_LUMO_Energy_ev | -0.918 |
| PM7_COSMO_Area_square_ang | 422.99 |
| PM7_COSMO_Volue_cubic_ang | 523.78 |
| PM7_Electron_Affinity_ev | 0.918 |
| PM7_Ionization_Energy_ev | 9.041 |
| PM7_Energy_Gap_ev | 8.123 |
| PM7_Global_Hardness_ev | 4.0615 |
| PM7_Global_Softness_ev | 0.24621445278837867 |
| PM7_Chemical_Potential_ev | -4.9795 |
| PM7_Electronigativity_ev | 4.9795 |
| PM7_Back_Donation_Energy_ev | -1.015375 |
| PM7_Electrophilicity_ev | 3.0524954142558167 |
| OPENEYE_Name | methyl ~{N}-[3-[7-[(1~{R})-1-[cyclopropyl-[(2~{R})-morpholine-2-carbonyl]amino]ethyl]pyrrolo[2,3-b]pyrazin-5-yl]propyl]carbamate |
| SMILES | c1cnc2c(n1)c(cn2CCCNC(=O)OC)C(C)N(C(=O)C3CNCCO3)C4CC4 |
| Canonical_SMILES | COC(=O)NCCCn1cc(c2c1nccn2)[C@H](N(C(=O)[C@H]1CNCCO1)C1CC1)C |
| InChI | 1/C21H30N6O4/c1-14(27(15-4-5-15)20(28)17-12-22-9-11-31-17)16-13-26(10-3-6-25-21(29)30-2)19-18(16)23-7-8-24-19/h7-8,13-15,17,22H,3-6,9-12H2,1-2H3,(H,25,29)/f/h25H |
| InChI_3D | 1S/C21H30N6O4/c1-14(27(15-4-5-15)20(28)17-12-22-9-11-31-17)16-13-26(10-3-6-25-21(29)30-2)19-18(16)23-7-8-24-19/h7-8,13-15,17,22H,3-6,9-12H2,1-2H3,(H,25,29)/t14-,17-/m1/s1 |
| AuxInfo | 1/1/N:16,17,18,9,10,20,1,2,11,19,13,12,3,21,15,4,14,5,6,7,8,25,22,23,26,24,27,28,29,31,30/E:(4,5)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s4;s5;;;;s9;;;s11;s7s12;s9s10;;;;s18;s18;s4s16;s1d5;s2d6;s3s6s19;s11s12;s8s20;s7s15s21;d7;d8;s13s14;s8s17;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s25;s26;/rC:;0,-1.0058,0;3.2858,-.5036,0;2.6938,.311,0;1.736,0,0;1.736,-1.0071,0;2.6428,2.9563,0;3.2605,-5.8658,0;4.9895,3.5782,0;5.8726,3.109,0;-.1109,3.6802,0;.8143,2.2124,0;.7395,4.2161,0;1.6646,2.7484,0;5.0237,2.5769,0;3.9539,.953,0;2.9003,-7.56,0;3.3117,-3.2205,0;3.0028,-2.2695,0;3.6207,-4.1716,0;3.0029,1.262,0;.868,.5079,0;.868,-1.5037,0;2.6938,-1.3184,0;-.0692,2.681,0;3.9297,-5.1227,0;3.3119,2.2131,0;2.9518,3.9073,0;2.2824,-5.6578,0;1.6316,3.753,0;3.5695,-6.8169,0;-.4337,.2487,0;-.4327,-1.2564,0;3.7858,-.5036,0;5.144,4.0537,0;4.4944,3.648,0;6.2075,2.7378,0;6.1801,3.5032,0;-.5993,3.5733,0;-.3004,4.1428,0;1.1499,1.8418,0;.5072,1.8178,0;.4028,4.5858,0;1.0442,4.6126,0;1.8528,2.2852,0;5.2113,2.1134,0;3.7994,.4775,0;4.1084,1.4285,0;4.4294,.7985,0;2.5288,-7.2254,0;3.2719,-7.8946,0;2.5657,-7.9315,0;3.7873,-3.0661,0;2.8362,-3.375,0;2.5272,-2.424,0;3.4783,-2.115,0;4.0962,-4.0171,0;3.1452,-4.3261,0;2.5273,1.4166,0;-.4922,2.4144,0;4.4188,-5.2267,0; |
| Duplicates | CHEMBL5188936_p0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188936_p0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188936_p0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188936_p0.sdf |