| CHEMBL109254_p0 (9930) |
| Formula | C15H24N6O6 |
| MW | 384.39 |
| InChIKey | XCWCBDGDVLDSNP-NFMMVACONA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 51 |
| Number_Heavy_Atoms | 27 |
| Number_Rings | 2 |
| Number_Bonds | 52 |
| Rotat_Bonds | 10 |
| Unbranched_Chain | 4 |
| Chiral_Centers | 2 |
| ONatoms | 12 |
| HB_Donor | 3 |
| HB_Acceptor | 5 |
| OpenEye_HB_Donors | 5 |
| OpenEye_HB_Acceptors | 5 |
| Lipinski_HB_Donors | 3 |
| Lipinski_HB_Acceptors | 12 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | -4.41 |
| logP | -0.3301 |
| PSA | 171.86 |
| MR | 103.759 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -198.53461 |
| PM7_Total_Energy_ev | -5055.13746 |
| PM7_Electronic_Energy_ev | -39403.59567 |
| PM7_Dipole_Debye | 6.16322 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.075 |
| PM7_LUMO_Energy_ev | 0.049 |
| PM7_COSMO_Area_square_ang | 393.2 |
| PM7_COSMO_Volue_cubic_ang | 441.2 |
| PM7_Electron_Affinity_ev | -0.049 |
| PM7_Ionization_Energy_ev | 9.075 |
| PM7_Energy_Gap_ev | 9.124 |
| PM7_Global_Hardness_ev | 4.562 |
| PM7_Global_Softness_ev | 0.21920210434020165 |
| PM7_Chemical_Potential_ev | -4.513 |
| PM7_Electronigativity_ev | 4.513 |
| PM7_Back_Donation_Energy_ev | -1.1405 |
| PM7_Electrophilicity_ev | 2.2322631521262606 |
| OPENEYE_Name | (2~{S},3~{R})-3-(3-guanidinopropyl)-1-(4-methoxycarbonylpiperazine-1-carbonyl)-4-oxo-azetidine-2-carboxylic acid |
| SMILES | C1(=O)C(C(N1C(=O)N2CCN(CC2)C(=O)OC)C(=O)O)CCCN=C(N)N |
| Canonical_SMILES | COC(=O)N1CCN(CC1)C(=O)N1C(=O)[C@@H]([C@H]1C(=O)O)CCCN=C(N)N |
| InChI | 1/C15H24N6O6/c1-27-15(26)20-7-5-19(6-8-20)14(25)21-10(12(23)24)9(11(21)22)3-2-4-18-13(16)17/h9-10H,2-8H2,1H3,(H,23,24)(H4,16,17,18)/f/h23H,16-17H2 |
| InChI_3D | 1S/C15H24N6O6/c1-27-15(26)20-7-5-19(6-8-20)14(25)21-10(12(23)24)9(11(21)22)3-2-4-18-13(16)17/h9-10H,2-8H2,1H3,(H,23,24)(H4,16,17,18)/t9-,10+/m1/s1 |
| AuxInfo | 1/1/N:12,14,13,15,6,7,8,9,10,11,1,2,3,4,5,20,21,16,18,19,17,22,23,26,24,25,27/E:(5,6)(7,8)(16,17)(23,24)/F:12,14,13,15,6,7,8,9,10,11,1,2,3,4,5,20,21,16,18,19,17,22,26,23,24,25,27/E:(5,6)(7,8)(16,17)/rA:51cCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1;s2s10;;s10;s13;s14;d3s15;s1s4s11;s4s6s7;s5s8s9;s3;s3;d1;d2;d4;d5;s2;s5s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s20;s20;s21;s21;s26;/rC:2.6993,-1.7388,0;2.251,-3.9294,0;7.0806,-.7034,0;.8674,-1.4976,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.9581,-2.7046,0;1.9922,-2.9634,0;1.7334,4.0126,0;3.924,-2.4458,0;4.8899,-2.187,0;5.8558,-1.9282,0;6.8218,-1.6694,0;1.7334,-1.9976,0;.8674,-.4976,0;.8674,1.5126,0;8.0465,-.4446,0;6.3735,.0037,0;3.1993,-.8728,0;1.5439,-4.6365,0;.0014,-1.9976,0;.0014,3.0126,0;3.217,-4.1882,0;1.7334,3.0126,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;3.0875,-3.1876,0;1.5093,-3.0929,0;2.2334,4.0126,0;1.2334,4.0126,0;1.7334,4.5126,0;4.0534,-2.9288,0;3.7946,-1.9629,0;5.0193,-2.67,0;4.7605,-1.704,0;5.9852,-2.4112,0;5.7264,-1.4452,0;8.4001,-.7982,0;8.1759,.0383,0;6.5029,.4866,0;5.8905,-.1257,0;3.3464,-4.6712,0; |
| Duplicates | CHEMBL109254_p0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109254_p0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109254_p0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109254_p0.sdf |