CompChem-Database: details for selected entry

DB00538_m2_p0 (571)

FormulaC20H34N5O10
MW504.52
InChIKeyAXFGWXLCWCNPHP-CBTGLOSPNA-K
Entry_Date2023-09-01
Net_Charge-3
Number_Atoms72
Number_Heavy_Atoms35
Number_Rings0
Number_Bonds71
Rotat_Bonds27
Unbranched_Chain5
Chiral_Centers0
ONatoms15
HB_Donor5
HB_Acceptor8
OpenEye_HB_Donors2
OpenEye_HB_Acceptors13
Lipinski_HB_Donors2
Lipinski_HB_Acceptors15
Lipinski_Violations2
XLogP30
XLogP-10.49
logP-2.5468
PSA198.28
MR120.431
ABS0.11
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-401.63085
PM7_Total_Energy_ev-6799.73271
PM7_Electronic_Energy_ev-64152.55079
PM7_Dipole_Debye16.72421
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-1.293
PM7_LUMO_Energy_ev7.504
PM7_COSMO_Area_square_ang459.49
PM7_COSMO_Volue_cubic_ang614.78
PM7_Electron_Affinity_ev-7.504
PM7_Ionization_Energy_ev1.293
PM7_Energy_Gap_ev8.797
PM7_Global_Hardness_ev4.3985
PM7_Global_Softness_ev0.22735023303398885
PM7_Chemical_Potential_ev3.1055
PM7_Electronigativity_ev-3.1055
PM7_Back_Donation_Energy_ev-1.099625
PM7_Electrophilicity_ev1.0962976298738205
OPENEYE_Name2-[bis[2-[carboxylatomethyl-[2-(2-methoxyethylamino)-2-oxo-ethyl]amino]ethyl]amino]acetate
SMILESC(=O)(CN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)NCCOC)CC(=O)[O-])NCCOC
Canonical_SMILESCOCCNC(=O)CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)NCCOC)CC(=O)O
InChI1/C20H37N5O10/c1-34-9-3-21-16(26)11-24(14-19(30)31)7-5-23(13-18(28)29)6-8-25(15-20(32)33)12-17(27)22-4-10-35-2/h3-15H2,1-2H3,(H,21,26)(H,22,27)(H,28,29)(H,30,31)(H,32,33)/p-3/fC20H34N5O10/h21-22H/q-3
InChI_3D1S/C20H37N5O10/c1-34-9-3-21-16(26)11-24(14-19(30)31)7-5-23(13-18(28)29)6-8-25(15-20(32)33)12-17(27)22-4-10-35-2/h3-15H2,1-2H3,(H,21,26)(H,22,27)(H,28,29)(H,30,31)(H,32,33)
AuxInfo1/1/N:6,7,17,18,15,16,13,14,19,20,8,9,12,10,11,1,2,5,3,4,21,22,25,23,24,29,30,28,33,26,31,27,32,34,35/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(19,20)(21,22)(24,25)(26,27)(28,29)(30,31,32,33)(34,35)/gE:(1,2)(4,5)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCNNNNNO-O-O-OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3;s4;s5;;;s13;s14;;;s17;s18;s1s17;s2s18;s8s10s13;s9s11s14;s12s15s16;s3;s4;s5;d1;d2;d3;d4;d5;s6s19;s7s20;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/rC:;-3,-6.9282,0;-3,-1.7321,0;0,-8.6603,0;2.5,-4.3301,0;-4.5,.866,0;-7.5,-6.0622,0;-.5,-.866,0;-2,-6.9282,0;-2,-1.7321,0;-.5,-7.7942,0;1.5,-4.3301,0;-.5,-2.5981,0;-.5,-6.0622,0;0,-3.4641,0;0,-5.1962,0;-1.5,.866,0;-4.5,-6.0622,0;-2.5,.866,0;-5.5,-6.0622,0;-.5,.866,0;-3.5,-6.0622,0;-1,-1.7321,0;-1,-6.9282,0;.5,-4.3301,0;-3.5,-.866,0;-.5,-9.5263,0;3,-5.1962,0;1,0,0;-3.5,-7.7942,0;-3.5,-2.5981,0;1,-8.6603,0;3,-3.4641,0;-3.5,.866,0;-6.5,-6.0622,0;-4.5,1.366,0;-4.5,.366,0;-5,.866,0;-7.5,-5.5622,0;-7.5,-6.5622,0;-8,-6.0622,0;-.933,-.616,0;-.067,-1.116,0;-2,-7.4282,0;-2,-6.4282,0;-2,-2.2321,0;-2,-1.2321,0;-.067,-7.5442,0;-.933,-8.0442,0;1.5,-3.8301,0;1.5,-4.8301,0;-.067,-2.3481,0;-.933,-2.8481,0;-.933,-5.8122,0;-.067,-6.3122,0;-.433,-3.7141,0;.433,-3.2141,0;.433,-5.4462,0;-.433,-4.9462,0;-1.5,.366,0;-1.5,1.366,0;-4.5,-6.5622,0;-4.5,-5.5622,0;-2.5,1.366,0;-2.5,.366,0;-5.5,-5.5622,0;-5.5,-6.5622,0;-.25,1.299,0;-3.25,-5.6292,0;
DuplicatesDB00538_m2_p0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00538_m2_p0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00538_m2_p0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00538_m2_p0.sdf