| ChEBI30270_s0_p0 (8863) |
| Formula | C15H27N5O5 |
| MW | 357.41 |
| InChIKey | LTLYEAJONXGNFG-BMXUZZQUNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 52 |
| Number_Heavy_Atoms | 25 |
| Number_Rings | 1 |
| Number_Bonds | 52 |
| Rotat_Bonds | 15 |
| Unbranched_Chain | 6 |
| Chiral_Centers | 3 |
| ONatoms | 10 |
| HB_Donor | 5 |
| HB_Acceptor | 4 |
| OpenEye_HB_Donors | 7 |
| OpenEye_HB_Acceptors | 5 |
| Lipinski_HB_Donors | 6 |
| Lipinski_HB_Acceptors | 10 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | -2.04 |
| logP | 0.7215 |
| PSA | 169.93 |
| MR | 90.065 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -182.4176 |
| PM7_Total_Energy_ev | -4614.04524 |
| PM7_Electronic_Energy_ev | -37858.63046 |
| PM7_Dipole_Debye | 2.9435 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.879 |
| PM7_LUMO_Energy_ev | -0.071 |
| PM7_COSMO_Area_square_ang | 364.81 |
| PM7_COSMO_Volue_cubic_ang | 442.46 |
| PM7_Electron_Affinity_ev | 0.071 |
| PM7_Ionization_Energy_ev | 8.879 |
| PM7_Energy_Gap_ev | 8.808 |
| PM7_Global_Hardness_ev | 4.404 |
| PM7_Global_Softness_ev | 0.22706630336058128 |
| PM7_Chemical_Potential_ev | -4.475 |
| PM7_Electronigativity_ev | 4.475 |
| PM7_Back_Donation_Energy_ev | -1.101 |
| PM7_Electrophilicity_ev | 2.27357232061762 |
| OPENEYE_Name | (2~{S},3~{S})-3-[[(1~{S})-1-(4-guanidinobutylcarbamoyl)-3-methyl-butyl]carbamoyl]oxirane-2-carboxylic acid |
| SMILES | C(=O)(C1C(O1)C(=O)O)NC(C(=O)NCCCCNC(=N)N)CC(C)C |
| Canonical_SMILES | CC(C[C@@H](C(=O)NCCCCNC(=N)N)NC(=O)[C@H]1O[C@@H]1C(=O)O)C |
| InChI | 1/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/f/h16,18-20,23H,17H2 |
| InChI_3D | 1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10-,11-/m0/s1 |
| AuxInfo | 1/1/N:7,8,9,10,12,13,11,15,14,5,6,3,1,2,4,16,17,19,20,18,23,21,22,25,24/E:(1,2)(16,17)(23,24)/F:7,8,9,10,12,13,11,15,14,5,6,3,1,2,4,16,17,19,20,18,23,21,25,22,24/E:(1,2)/rA:52cCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;;;;s9;;s9;s10;s3s11;s7s8s11;w4;s4;s1s14;s3s12;s4s13;d1;d2;d3;s5s6;s2;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s18;s19;s20;s25;/rC:-.1733,-.9849,0;1.9399,.3413,0;-1.4594,-3.297,0;4.771,-2.8702,0;;1,0,0;-3.0826,-.9806,0;-4.2408,-1.7922,0;1.186,-3.2548,0;2.1255,-2.9124,0;-2.271,-2.1388,0;.2464,-3.5971,0;3.0651,-2.57,0;-1.2862,-2.3121,0;-3.2559,-1.9655,0;4.5977,-3.8551,0;5.7105,-2.5278,0;-1.1129,-1.3272,0;-.6932,-3.9395,0;4.0047,-2.2277,0;.593,-1.6274,0;2.7055,-.302,0;-2.399,-3.6393,0;.5,.8682,0;2.1143,1.326,0;-.47,.1707,0;1.0866,-.4924,0;-2.5902,-1.0673,0;-3.575,-.894,0;-2.996,-.4882,0;-4.1541,-1.2998,0;-4.3274,-2.2847,0;-4.7332,-1.7056,0;1.0148,-2.785,0;1.3572,-3.7245,0;2.2967,-3.3822,0;1.9544,-2.4426,0;-2.1844,-1.6464,0;-2.3577,-2.6312,0;.0752,-3.1273,0;.4176,-4.0669,0;3.2363,-3.0398,0;2.8939,-2.1003,0;-.7937,-2.3987,0;-3.3425,-2.458,0;4.1279,-4.0262,0;6.0937,-2.8491,0;5.7972,-2.0354,0;-1.496,-1.006,0;-.7798,-4.4319,0;4.0913,-1.7352,0;2.5843,1.4967,0; |
| Duplicates | ChEBI30270_s0_p0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30270_s0_p0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30270_s0_p0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30270_s0_p0.sdf |