CompChem-Database: details for selected entry

CHEMBL100246_s0_p7 (268)

FormulaC11H21N5O4
MW287.32
InChIKeyIQDVLYGTXJSNER-YVXDKGENNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms42
Number_Heavy_Atoms20
Number_Rings0
Number_Bonds41
Rotat_Bonds14
Unbranched_Chain5
Chiral_Centers0
ONatoms9
HB_Donor5
HB_Acceptor4
OpenEye_HB_Donors7
OpenEye_HB_Acceptors4
Lipinski_HB_Donors5
Lipinski_HB_Acceptors9
Lipinski_Violations0
XLogP30
XLogP-2.26
logP0.5338
PSA159.57
MR72.8287
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-174.85085
PM7_Total_Energy_ev-3747.89281
PM7_Electronic_Energy_ev-27040.87998
PM7_Dipole_Debye9.55618
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.5
PM7_LUMO_Energy_ev-0.257
PM7_COSMO_Area_square_ang294.48
PM7_COSMO_Volue_cubic_ang339.92
PM7_Electron_Affinity_ev0.257
PM7_Ionization_Energy_ev9.5
PM7_Energy_Gap_ev9.243
PM7_Global_Hardness_ev4.6215
PM7_Global_Softness_ev0.21637996321540626
PM7_Chemical_Potential_ev-4.8785
PM7_Electronigativity_ev4.8785
PM7_Back_Donation_Energy_ev-1.155375
PM7_Electrophilicity_ev2.5748958400952073
OPENEYE_Name3-[[2-[5-[[amino(azaniumylidene)methyl]amino]pentanoylamino]acetyl]amino]propanoate
SMILESC(=O)(CCCCNC(=[NH2+])N)NCC(=O)NCCC(=O)[O-]
Canonical_SMILESNC(=[NH2])NCCCCC(=O)NCC(=O)NCCC(=O)O
InChI1/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/h14-16H,12-13H2
InChI_3D1S/C11H22N5O4/c12-11(13)15-5-2-1-3-8(17)16-7-9(18)14-6-4-10(19)20/h15H,1-7,12-13H2,(H,14,18)(H,16,17)(H,19,20)
AuxInfo1/1/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:m/E:m/rA:41nCCCCCCCCCCCN+NNNNOOOO-HHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s5;s8;s7;s9;d4;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;s12;/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;-4.5,-3.4641,0;
DuplicatesCHEMBL100246_s0_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100246_s0_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100246_s0_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100246_s0_p7.sdf