CHEMBL100413_p7 (437) |
Formula | C24H26N3O6 |
MW | 452.49 |
InChIKey | JUKHDGIMURKPAP-HTWCZKTKNA-M |
Entry_Date | 2023-09-01 |
Net_Charge | -1 |
Number_Atoms | 61 |
Number_Heavy_Atoms | 33 |
Number_Rings | 3 |
Number_Bonds | 63 |
Rotat_Bonds | 13 |
Unbranched_Chain | 2 |
Chiral_Centers | 3 |
ONatoms | 9 |
HB_Donor | 3 |
HB_Acceptor | 6 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 6 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 9 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | -2.28 |
logP | 0.8177 |
PSA | 131.83 |
MR | 128.672 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -240.75693 |
PM7_Total_Energy_ev | -5631.57612 |
PM7_Electronic_Energy_ev | -49224.64837 |
PM7_Dipole_Debye | 8.03874 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -5.805 |
PM7_LUMO_Energy_ev | 1.629 |
PM7_COSMO_Area_square_ang | 455.37 |
PM7_COSMO_Volue_cubic_ang | 541.72 |
PM7_Electron_Affinity_ev | -1.629 |
PM7_Ionization_Energy_ev | 5.805 |
PM7_Energy_Gap_ev | 7.434 |
PM7_Global_Hardness_ev | 3.717 |
PM7_Global_Softness_ev | 0.26903416733925206 |
PM7_Chemical_Potential_ev | -2.088 |
PM7_Electronigativity_ev | 2.088 |
PM7_Back_Donation_Energy_ev | -0.92925 |
PM7_Electrophilicity_ev | 0.5864600484261501 |
OPENEYE_Name | (4~{S})-1-benzyl-3-[(2~{S})-2-[[(1~{S})-1-carboxylato-3-phenyl-propyl]ammonio]propanoyl]-2-oxo-imidazolidine-4-carboxylate |
SMILES | c1ccc(cc1)CCC(C(=O)[O-])[NH2+]C(C(=O)N2C(=O)N(CC2C(=O)[O-])Cc3ccccc3)C |
Canonical_SMILES | OC(=O)[C@@H]([NH2+][C@H](C(=O)N1[C@@H](CN(C1=O)Cc1ccccc1)C(=O)O)C)CCc1ccccc1 |
InChI | 1/C24H27N3O6/c1-16(25-19(22(29)30)13-12-17-8-4-2-5-9-17)21(28)27-20(23(31)32)15-26(24(27)33)14-18-10-6-3-7-11-18/h2-11,16,19-20,25H,12-15H2,1H3,(H,29,30)(H,31,32)/p-1/fC24H26N3O6/h25H/q-1 |
InChI_3D | 1S/C24H27N3O6/c1-16(25-19(22(29)30)13-12-17-8-4-2-5-9-17)21(28)27-20(23(31)32)15-26(24(27)33)14-18-10-6-3-7-11-18/h2-11,16,19-20,25H,12-15H2,1H3,(H,29,30)(H,31,32)/p+1/t16-,19-,20-/m0/s1 |
AuxInfo | 1/1/N:19,1,2,3,4,5,6,7,8,9,10,20,22,21,17,23,11,12,24,18,15,16,14,13,27,26,25,30,31,33,29,32,28/E:(4,5)(6,7)(8,9)(10,11)(29,30)(31,32)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s14s17;;s11;s12;s20;s15s19;s16s22;s13s15s18;s13s17s21;s23s24;d13;d14;d15;d16;s14;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s27;s27;/rC:-6.4442,6.5372,0;3.3549,-3.2472,0;-5.5803,7.041,0;-6.4455,5.5372,0;2.3606,-3.3535,0;3.7654,-2.3353,0;-4.709,6.5398,0;-5.5742,5.0359,0;1.7707,-2.5396,0;3.1755,-1.5214,0;-4.7016,5.5347,0;2.1751,-1.6194,0;1.3131,.9519,0;-1.9057,.2411,0;.4992,2.5426,0;-2.5999,3.1718,0;;-.3065,.9519,0;.1311,3.9081,0;-3.8348,5.036,0;1.5883,-.8097,0;-2.968,4.5373,0;-.3676,3.0413,0;-2.1012,4.0386,0;.5007,1.5426,0;1.0014,0,0;-1.2344,3.54,0;2.2646,1.2597,0;-2.7143,.8294,0;1.3644,3.0439,0;-3.5999,3.1703,0;-2.0108,-.7533,0;-2.0985,2.3066,0;-6.8775,6.7865,0;3.6484,-3.652,0;-5.5818,7.541,0;-6.8785,5.2871,0;2.1573,-3.8103,0;4.2628,-2.2843,0;-4.2771,6.7917,0;-5.5749,4.5359,0;1.2735,-2.5927,0;3.3807,-1.0654,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3846,0;-.3023,4.1574,0;.5645,3.6587,0;.3804,4.3415,0;-3.5854,5.4694,0;-4.0841,4.6026,0;1.1834,-1.1031,0;1.9931,-.5163,0;-2.7186,4.9707,0;-3.2173,4.1039,0;-.617,2.6079,0;-1.8519,4.472,0;-1.4837,3.1066,0;-.9851,3.9733,0; |
Duplicates | CHEMBL100413_p7;CHEMBL100586_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100413_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100413_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100413_p7.sdf |