DB00538_m2_p0 (571) |
Formula | C20H34N5O10 |
MW | 504.52 |
InChIKey | AXFGWXLCWCNPHP-CBTGLOSPNA-K |
Entry_Date | 2023-09-01 |
Net_Charge | -3 |
Number_Atoms | 72 |
Number_Heavy_Atoms | 35 |
Number_Rings | 0 |
Number_Bonds | 71 |
Rotat_Bonds | 27 |
Unbranched_Chain | 5 |
Chiral_Centers | 0 |
ONatoms | 15 |
HB_Donor | 5 |
HB_Acceptor | 8 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 13 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 15 |
Lipinski_Violations | 2 |
XLogP3 | 0 |
XLogP | -10.49 |
logP | -2.5468 |
PSA | 198.28 |
MR | 120.431 |
ABS | 0.11 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -401.63085 |
PM7_Total_Energy_ev | -6799.73271 |
PM7_Electronic_Energy_ev | -64152.55079 |
PM7_Dipole_Debye | 16.72421 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -1.293 |
PM7_LUMO_Energy_ev | 7.504 |
PM7_COSMO_Area_square_ang | 459.49 |
PM7_COSMO_Volue_cubic_ang | 614.78 |
PM7_Electron_Affinity_ev | -7.504 |
PM7_Ionization_Energy_ev | 1.293 |
PM7_Energy_Gap_ev | 8.797 |
PM7_Global_Hardness_ev | 4.3985 |
PM7_Global_Softness_ev | 0.22735023303398885 |
PM7_Chemical_Potential_ev | 3.1055 |
PM7_Electronigativity_ev | -3.1055 |
PM7_Back_Donation_Energy_ev | -1.099625 |
PM7_Electrophilicity_ev | 1.0962976298738205 |
OPENEYE_Name | 2-[bis[2-[carboxylatomethyl-[2-(2-methoxyethylamino)-2-oxo-ethyl]amino]ethyl]amino]acetate |
SMILES | C(=O)(CN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)NCCOC)CC(=O)[O-])NCCOC |
Canonical_SMILES | COCCNC(=O)CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)NCCOC)CC(=O)O |
InChI | 1/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_3D | 1S/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) |
AuxInfo | 1/1/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; |
Duplicates | DB00538_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 |