ChEBI195375_p7 (108482) |
Formula | C13H22N3O6 |
MW | 316.33 |
InChIKey | ZACCARJKGXAGOS-FPGKXJCWNA-M |
Entry_Date | 2023-11-01 |
Net_Charge | -1 |
Number_Atoms | 46 |
Number_Heavy_Atoms | 22 |
Number_Rings | 0 |
Number_Bonds | 45 |
Rotat_Bonds | 14 |
Unbranched_Chain | 2 |
Chiral_Centers | 2 |
ONatoms | 9 |
HB_Donor | 5 |
HB_Acceptor | 6 |
OpenEye_HB_Donors | 5 |
OpenEye_HB_Acceptors | 6 |
Lipinski_HB_Donors | 3 |
Lipinski_HB_Acceptors | 9 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | -3.05 |
logP | -1.0248 |
PSA | 160.44 |
MR | 78.1171 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -350.37255 |
PM7_Total_Energy_ev | -4228.80744 |
PM7_Electronic_Energy_ev | -32383.35474 |
PM7_Dipole_Debye | 6.99196 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -6.25 |
PM7_LUMO_Energy_ev | 3.671 |
PM7_COSMO_Area_square_ang | 303.13 |
PM7_COSMO_Volue_cubic_ang | 377.38 |
PM7_Electron_Affinity_ev | -3.671 |
PM7_Ionization_Energy_ev | 6.25 |
PM7_Energy_Gap_ev | 9.921 |
PM7_Global_Hardness_ev | 4.9605 |
PM7_Global_Softness_ev | 0.20159258139300473 |
PM7_Chemical_Potential_ev | -1.2895 |
PM7_Electronigativity_ev | 1.2895 |
PM7_Back_Donation_Energy_ev | -1.240125 |
PM7_Electrophilicity_ev | 0.16760510533212378 |
OPENEYE_Name | (2~{S})-2-azaniumyl-5-[[(1~{S})-1-(carboxylatomethylcarbamoyl)-3-methyl-butyl]amino]-5-oxo-pentanoate |
SMILES | C(=O)(CCC(C(=O)[O-])[NH3+])NC(C(=O)NCC(=O)[O-])CC(C)C |
Canonical_SMILES | CC(C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+])C |
InChI | 1/C13H23N3O6/c1-7(2)5-9(12(20)15-6-11(18)19)16-10(17)4-3-8(14)13(21)22/h7-9H,3-6,14H2,1-2H3,(H,15,20)(H,16,17)(H,18,19)(H,21,22)/p-1/fC13H22N3O6/h14-16H/q-1 |
InChI_3D | 1S/C13H23N3O6/c1-7(2)5-9(12(20)15-6-11(18)19)16-10(17)4-3-8(14)13(21)22/h7-9H,3-6,14H2,1-2H3,(H,15,20)(H,16,17)(H,18,19)(H,21,22)/p+1/t8-,9-/m0/s1 |
AuxInfo | 1/1/N:5,6,9,7,10,8,13,12,11,1,3,2,4,14,15,16,17,19,21,18,20,22/E:(1,2)(18,19)(21,22)/F:m/E:m/rA:44cCCCCCCCCCCCCCN+NNOOOOO-O-HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s3;s7;;s2s10;s4s9;s5s6s10;s12;s2s8;s1s11;d1;d2;d3;d4;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s15;s16;s14;/rC:;-.866,2.2321,0;-2.5981,4.2321,0;-.634,-3.0981,0;2.2321,1.5981,0;2.5981,.232,0;-.5,-.866,0;-1.7321,3.7321,0;-1,-1.7321,0;.866,1.2321,0;0,1.7321,0;-1.5,-2.5981,0;1.7321,.7321,0;-2,-3.4641,0;-.866,3.2321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-3.4641,3.7321,0;.2321,-2.5981,0;-2.5981,5.2321,0;-.634,-4.0981,0;1.799,1.8481,0;2.4821,2.0311,0;2.6651,1.3481,0;2.3481,-.201,0;2.8481,.6651,0;3.0311,-.018,0;-.933,-.616,0;-.067,-1.116,0;-1.9821,3.299,0;-1.482,4.1651,0;-1.433,-1.4821,0;-.567,-1.9821,0;1.116,1.6651,0;.616,.799,0;.25,2.1651,0;-1.933,-2.3481,0;1.4821,.299,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.433,3.4821,0;-1,.866,0;-2.25,-3.8971,0; |
Duplicates | ChEBI195375_p7 |
mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195375_p7.mol2 |
pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195375_p7.pdbqt |
sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195375_p7.sdf |