| DB13396_s0_p0 (11137) |
| Formula | C20H21N3O4 |
| MW | 367.4 |
| InChIKey | PAJBBDCZSMDSFL-VVKINWOJNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 48 |
| Number_Heavy_Atoms | 27 |
| Number_Rings | 3 |
| Number_Bonds | 50 |
| Rotat_Bonds | 8 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 1 |
| ONatoms | 7 |
| HB_Donor | 3 |
| HB_Acceptor | 4 |
| OpenEye_HB_Donors | 4 |
| OpenEye_HB_Acceptors | 4 |
| Lipinski_HB_Donors | 3 |
| Lipinski_HB_Acceptors | 7 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -0.95 |
| logP | 2.6411 |
| PSA | 112.73 |
| MR | 106.109 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -109.17582 |
| PM7_Total_Energy_ev | -4479.9178 |
| PM7_Electronic_Energy_ev | -36096.88586 |
| PM7_Dipole_Debye | 2.08137 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.86 |
| PM7_LUMO_Energy_ev | -0.274 |
| PM7_COSMO_Area_square_ang | 378.31 |
| PM7_COSMO_Volue_cubic_ang | 441.83 |
| PM7_Electron_Affinity_ev | 0.274 |
| PM7_Ionization_Energy_ev | 9.86 |
| PM7_Energy_Gap_ev | 9.586 |
| PM7_Global_Hardness_ev | 4.793 |
| PM7_Global_Softness_ev | 0.2086375964948884 |
| PM7_Chemical_Potential_ev | -5.067 |
| PM7_Electronigativity_ev | 5.067 |
| PM7_Back_Donation_Energy_ev | -1.19825 |
| PM7_Electrophilicity_ev | 2.678331838097225 |
| OPENEYE_Name | (2~{S})-2-amino-5-(2,5-dioxo-4,4-diphenyl-imidazolidin-1-yl)pentanoic acid |
| SMILES | c1ccc(cc1)C2(C(=O)N(C(=O)N2)CCCC(C(=O)O)N)c3ccccc3 |
| Canonical_SMILES | N[C@H](C(=O)O)CCCN1C(=O)NC(C1=O)(c1ccccc1)c1ccccc1 |
| InChI | 1/C20H21N3O4/c21-16(17(24)25)12-7-13-23-18(26)20(22-19(23)27,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13,21H2,(H,22,27)(H,24,25)/f/h22,24H |
| InChI_3D | 1S/C20H21N3O4/c21-16(17(24)25)12-7-13-23-18(26)20(22-19(23)27,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13,21H2,(H,22,27)(H,24,25)/t16-/m0/s1 |
| AuxInfo | 1/1/N:1,2,3,4,5,6,17,7,8,9,10,18,19,11,12,20,15,13,14,16,23,21,22,26,27,24,25/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)(24,25)/F:1,2,3,4,5,6,17,7,8,9,10,18,19,11,12,20,15,13,14,16,23,21,22,27,26,24,25/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)/rA:48cCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s11s12s13;;s17;s17;s15s18;s14s16;s13s14s19;s20;d13;d14;d15;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s21;s23;s23;s27;/rC:-3.7428,-.5754,0;-2.1913,4.2059,0;-3.6405,.4194,0;-2.9358,-1.1661,0;-1.1912,4.2102,0;-2.6926,3.3406,0;-2.7219,.8276,0;-2.0172,-.7578,0;-.6874,3.3403,0;-2.1888,2.4707,0;-1.9057,.2411,0;-1.1836,2.4662,0;;1.3131,.9519,0;4.1585,-2.6519,0;-.3065,.9519,0;2.1751,-1.6194,0;2.762,-2.4291,0;1.5883,-.8097,0;3.3488,-3.2388,0;.5007,1.5426,0;1.0014,0,0;3.9357,-4.0484,0;-.5889,-.8082,0;2.2646,1.2597,0;5.0716,-3.0597,0;4.0551,-1.6573,0;-4.1997,-.7785,0;-2.4419,4.6385,0;-4.0452,.7129,0;-2.9891,-1.6632,0;-.9425,4.6439,0;-3.1926,3.3406,0;-2.6708,1.325,0;-1.6138,-1.0532,0;-.1874,3.3425,0;-2.4394,2.0381,0;1.7703,-1.9128,0;2.58,-1.3259,0;3.1668,-2.1356,0;2.3571,-2.7225,0;1.1834,-1.1031,0;1.9931,-.5163,0;2.944,-3.5322,0;.4999,2.0426,0;4.433,-3.9967,0;3.7318,-4.505,0;4.46,-1.3638,0; |
| Duplicates | DB13396_s0_p0 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13396_s0_p0.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13396_s0_p0.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13396_s0_p0.sdf |