CompChem-Database: details for selected entry

DB17161_m4_p7 (13382)

FormulaC6H11N2O4
MW175.16
InChIKeyIFQUWYZCAGRUJN-WTACGJGHNA-M
Entry_Date2023-09-01
Net_Charge-1
Number_Atoms25
Number_Heavy_Atoms12
Number_Rings0
Number_Bonds24
Rotat_Bonds9
Unbranched_Chain6
Chiral_Centers0
ONatoms6
HB_Donor4
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors2
Lipinski_HB_Acceptors6
Lipinski_Violations0
XLogP30
XLogP-6.1
logP-2.3005
PSA103.24
MR41.3607
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-212.47232
PM7_Total_Energy_ev-2441.3888
PM7_Electronic_Energy_ev-12355.64676
PM7_Dipole_Debye6.72992
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.103
PM7_LUMO_Energy_ev3.933
PM7_COSMO_Area_square_ang197.64
PM7_COSMO_Volue_cubic_ang203.98
PM7_Electron_Affinity_ev-3.933
PM7_Ionization_Energy_ev6.103
PM7_Energy_Gap_ev10.036
PM7_Global_Hardness_ev5.018
PM7_Global_Softness_ev0.1992825827022718
PM7_Chemical_Potential_ev-1.085
PM7_Electronigativity_ev1.085
PM7_Back_Donation_Energy_ev-1.2545
PM7_Electrophilicity_ev0.11730021921084097
OPENEYE_Name2-[2-(carboxylatomethylamino)ethylammonio]acetate
SMILESC(=O)(CNCC[NH2+]CC(=O)[O-])[O-]
Canonical_SMILESOC(=O)CNCC[NH2+]CC(=O)O
InChI1/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)/p-1/fC6H11N2O4/h7H/q-1
InChI_3D1S/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)/p+1
AuxInfo1/1/N:5,6,3,4,1,2,7,8,9,11,10,12/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)/gE:(1,2)/F:6,5,4,3,2,1,8,7,10,12,9,11/E:(9,10)(11,12)/rA:23nCCCCCCNN+O-O-OOHHHHHHHHHHH/rB:;s1;s2;;s5;s3s5;s4s6;s1;s2;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;/rC:;1.5,-6.0622,0;-.5,-.866,0;1,-5.1962,0;-.5,-2.5981,0;0,-3.4641,0;-1,-1.7321,0;.5,-4.3301,0;-.5,.866,0;2.5,-6.0622,0;1,0,0;1,-6.9282,0;-.067,-1.116,0;-.933,-.616,0;.567,-5.4462,0;1.433,-4.9462,0;-.933,-2.8481,0;-.067,-2.3481,0;.433,-3.2141,0;-.433,-3.7141,0;-1.5,-1.7321,0;.067,-4.5801,0;.933,-4.0801,0;
DuplicatesDB17161_m4_p7
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17161_m4_p7.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17161_m4_p7.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17161_m4_p7.sdf