| CHEMBL100482_p7_t0 (506) |
| Formula | C25H34N3O4 |
| MW | 440.56 |
| InChIKey | LLNRGZBDXFVPFY-LBCXCEQENA-O |
| Entry_Date | 2023-09-01 |
| Net_Charge | 1 |
| Number_Atoms | 66 |
| Number_Heavy_Atoms | 32 |
| Number_Rings | 2 |
| Number_Bonds | 67 |
| Rotat_Bonds | 15 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 2 |
| ONatoms | 7 |
| HB_Donor | 4 |
| HB_Acceptor | 4 |
| OpenEye_HB_Donors | 6 |
| OpenEye_HB_Acceptors | 4 |
| Lipinski_HB_Donors | 4 |
| Lipinski_HB_Acceptors | 7 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 2.74 |
| logP | 2.0338 |
| PSA | 123.14 |
| MR | 125.29 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -2.85588 |
| PM7_Total_Energy_ev | -5263.72046 |
| PM7_Electronic_Energy_ev | -50701.8001 |
| PM7_Dipole_Debye | 23.75304 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -11.816 |
| PM7_LUMO_Energy_ev | -4.422 |
| PM7_COSMO_Area_square_ang | 432.69 |
| PM7_COSMO_Volue_cubic_ang | 574.97 |
| PM7_Electron_Affinity_ev | 4.422 |
| PM7_Ionization_Energy_ev | 11.816 |
| PM7_Energy_Gap_ev | 7.394 |
| PM7_Global_Hardness_ev | 3.697 |
| PM7_Global_Softness_ev | 0.2704895861509332 |
| PM7_Chemical_Potential_ev | -8.119 |
| PM7_Electronigativity_ev | 8.119 |
| PM7_Back_Donation_Energy_ev | -0.92425 |
| PM7_Electrophilicity_ev | 8.915088044360292 |
| OPENEYE_Name | [4-[[(1~{S})-1-[[(1~{S})-3-hydroxy-2-oxo-1-(2-phenylethyl)propyl]carbamoyl]-3-methyl-butyl]carbamoyl]phenyl]methylammonium |
| SMILES | c1ccc(cc1)CCC(C(=O)CO)NC(=O)C(CC(C)C)NC(=O)c2ccc(cc2)C[NH3+] |
| Canonical_SMILES | OCC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1ccc(cc1)C[NH3+])CC(C)C)CCc1ccccc1 |
| InChI | 1/C25H33N3O4/c1-17(2)14-22(28-24(31)20-11-8-19(15-26)9-12-20)25(32)27-21(23(30)16-29)13-10-18-6-4-3-5-7-18/h3-9,11-12,17,21-22,29H,10,13-16,26H2,1-2H3,(H,27,32)(H,28,31)/p+1/fC25H34N3O4/h26-28H/q+1 |
| InChI_3D | 1S/C25H33N3O4/c1-17(2)14-22(28-24(31)20-11-8-19(15-26)9-12-20)25(32)27-21(23(30)16-29)13-10-18-6-4-3-5-7-18/h3-9,11-12,17,21-22,29H,10,13-16,26H2,1-2H3,(H,27,32)(H,28,31)/p+1/t21-,22-/m0/s1 |
| AuxInfo | 1/1/N:16,17,1,2,3,6,7,8,9,18,4,5,21,22,19,20,25,11,12,10,23,24,14,13,15,26,28,27,32,30,29,31/E:(1,2)(4,5)(6,7)(8,9)(11,12)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;;;;s11;s12;s14;s18;;s14s21;s15s22;s16s17s22;s19;s13s24;s15s23;d13;d14;d15;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s26;s27;s28;s32;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-4.2335,2.1289,0;-2.4985,2.1289,0;-.8675,1.5027,0;.8675,1.5027,0;-4.2335,1.1237,0;-2.4985,1.1237,0;-3.366,2.6264,0;0,2.0104,0;-3.366,.616,0;-3.366,4.3764,0;1,5.0104,0;-1.5,5.8764,0;-3.5,7.8764,0;-2.5,8.8764,0;0,3.0104,0;-3.366,-.384,0;1.5,5.8764,0;0,4.0104,0;-2.5,6.8764,0;0,5.0104,0;-2.5,5.8764,0;-2.5,7.8764,0;-3.366,-1.384,0;-2.5,4.8764,0;-1,5.0104,0;-4.2321,4.8764,0;1.5,4.1444,0;-1,6.7425,0;2,6.7425,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.6662,2.3796,0;-2.0659,2.3796,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.6673,.875,0;-2.0648,.875,0;-3.5,8.3764,0;-3.5,7.3764,0;-4,7.8764,0;-2,8.8764,0;-3,8.8764,0;-2.5,9.3764,0;.5,3.0104,0;-.5,3.0104,0;-3.866,-.384,0;-2.866,-.384,0;1.933,5.6264,0;1.067,6.1264,0;.5,4.0104,0;-.5,4.0104,0;-3,6.8764,0;-2,6.8764,0;0,5.5104,0;-3,5.8764,0;-2,7.8764,0;-3.866,-1.384,0;-2.866,-1.384,0;-2.067,4.6264,0;-1.25,4.5774,0;2.5,6.7425,0;-3.366,-1.884,0; |
| Duplicates | CHEMBL100482_p7_t0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100482_p7_t0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100482_p7_t0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100482_p7_t0.sdf |