CHEMBL100246_s0_p0 (267) |
Formula | C11H21N5O4 |
MW | 287.32 |
InChIKey | IQDVLYGTXJSNER-FBSPJBLHNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 41 |
Number_Heavy_Atoms | 20 |
Number_Rings | 0 |
Number_Bonds | 40 |
Rotat_Bonds | 14 |
Unbranched_Chain | 5 |
Chiral_Centers | 0 |
ONatoms | 9 |
HB_Donor | 5 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 7 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 6 |
Lipinski_HB_Acceptors | 9 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | -2.97 |
logP | 0.3196 |
PSA | 157.4 |
MR | 71.866 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -167.11207 |
PM7_Total_Energy_ev | -3747.90706 |
PM7_Electronic_Energy_ev | -24214.2859 |
PM7_Dipole_Debye | 3.4511 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.988 |
PM7_LUMO_Energy_ev | 0.57 |
PM7_COSMO_Area_square_ang | 335.92 |
PM7_COSMO_Volue_cubic_ang | 350.93 |
PM7_Electron_Affinity_ev | -0.57 |
PM7_Ionization_Energy_ev | 8.988 |
PM7_Energy_Gap_ev | 9.558 |
PM7_Global_Hardness_ev | 4.779 |
PM7_Global_Softness_ev | 0.2092487968194183 |
PM7_Chemical_Potential_ev | -4.209 |
PM7_Electronigativity_ev | 4.209 |
PM7_Back_Donation_Energy_ev | -1.19475 |
PM7_Electrophilicity_ev | 1.8534924670433146 |
OPENEYE_Name | 3-[[2-(5-guanidinopentanoylamino)acetyl]amino]propanoic acid |
SMILES | C(=O)(CCCCNC(=N)N)NCC(=O)NCCC(=O)O |
Canonical_SMILES | NC(=N)NCCCCC(=O)NCC(=O)NCCC(=O)O |
InChI | 1/C11H21N5O4/c12-11(13)15-5-2-1-3-8(17)16-7-9(18)14-6-4-10(19)20/h1-7H2,(H,14,18)(H,16,17)(H,19,20)(H4,12,13,15)/f/h12,14-16,19H,13H2 |
InChI_3D | 1S/C11H21N5O4/c12-11(13)15-5-2-1-3-8(17)16-7-9(18)14-6-4-10(19)20/h1-7H2,(H,14,18)(H,16,17)(H,19,20)(H4,12,13,15) |
AuxInfo | 1/1/N:8,9,5,7,11,10,6,1,2,3,4,12,13,15,16,14,17,18,19,20/E:(12,13)(19,20)/F:8,9,5,7,11,10,6,1,2,3,4,12,13,15,16,14,17,18,20,19/rA:41nCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s5;s8;s7;s9;w4;s4;s1s6;s2s10;s4s11;d1;d2;d3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s15;s16;s20;/rC:;.5,2.5981,0;1.5,6.0622,0;-3.5,-4.3301,0;-.5,-.866,0;0,1.7321,0;1,5.1962,0;-1,-1.7321,0;-1.5,-2.5981,0;.5,4.3301,0;-2,-3.4641,0;-4,-3.4641,0;-4,-5.1962,0;-.5,.866,0;0,3.4641,0;-2.5,-4.3301,0;1,0,0;1.5,2.5981,0;2.5,6.0622,0;1,6.9282,0;-.933,-.616,0;-.067,-1.116,0;.433,1.4821,0;-.433,1.9821,0;1.433,4.9462,0;.567,5.4462,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;.933,4.0801,0;.067,4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-3.75,-3.0311,0;-4.5,-5.1962,0;-3.75,-5.6292,0;-1,.866,0;-.5,3.4641,0;-2.25,-4.7631,0;1.25,7.3612,0; |
Duplicates | CHEMBL100246_s0_p0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100246_s0_p0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100246_s0_p0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100246_s0_p0.sdf |