| CHEMBL106316_p0 (6641) |
| Formula | C24H27N5O4 |
| MW | 449.51 |
| InChIKey | RSQGFXXQWONHKL-WOFMZXGENA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 60 |
| Number_Heavy_Atoms | 33 |
| Number_Rings | 2 |
| Number_Bonds | 61 |
| Rotat_Bonds | 12 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 2 |
| ONatoms | 9 |
| HB_Donor | 4 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 6 |
| OpenEye_HB_Acceptors | 4 |
| Lipinski_HB_Donors | 4 |
| Lipinski_HB_Acceptors | 9 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 0.76 |
| logP | 2.2472 |
| PSA | 148.9 |
| MR | 123.481 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -58.54904 |
| PM7_Total_Energy_ev | -5423.49002 |
| PM7_Electronic_Energy_ev | -48986.9414 |
| PM7_Dipole_Debye | 4.73349 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.874 |
| PM7_LUMO_Energy_ev | -0.595 |
| PM7_COSMO_Area_square_ang | 446.8 |
| PM7_COSMO_Volue_cubic_ang | 568.06 |
| PM7_Electron_Affinity_ev | 0.595 |
| PM7_Ionization_Energy_ev | 8.874 |
| PM7_Energy_Gap_ev | 8.279 |
| PM7_Global_Hardness_ev | 4.1395 |
| PM7_Global_Softness_ev | 0.24157506945283247 |
| PM7_Chemical_Potential_ev | -4.7345 |
| PM7_Electronigativity_ev | 4.7345 |
| PM7_Back_Donation_Energy_ev | -1.034875 |
| PM7_Electrophilicity_ev | 2.7075118069815196 |
| OPENEYE_Name | methyl (2~{S})-2-[[2-[[(2~{S})-2-guanidinopropanoyl]amino]acetyl]amino]-3-[4-(2-phenylethynyl)phenyl]propanoate |
| SMILES | C(#Cc1ccc(cc1)CC(C(=O)OC)NC(=O)CNC(=O)C(C)N=C(N)N)c2ccccc2 |
| Canonical_SMILES | COC(=O)[C@H](Cc1ccc(cc1)C#Cc1ccccc1)NC(=O)CNC(=O)[C@@H](N=C(N)N)C |
| InChI | 1/C24H27N5O4/c1-16(28-24(25)26)22(31)27-15-21(30)29-20(23(32)33-2)14-19-12-10-18(11-13-19)9-8-17-6-4-3-5-7-17/h3-7,10-13,16,20H,14-15H2,1-2H3,(H,27,31)(H,29,30)(H4,25,26,28)/f/h27,29H,25-26H2 |
| InChI_3D | 1S/C24H27N5O4/c1-16(28-24(25)26)22(31)27-15-21(30)29-20(23(32)33-2)14-19-12-10-18(11-13-19)9-8-17-6-4-3-5-7-17/h3-7,10-13,16,20H,14-15H2,1-2H3,(H,27,31)(H,29,30)(H4,25,26,28)/t16-,20-/m0/s1 |
| AuxInfo | 1/1/N:19,20,3,4,5,6,7,1,2,8,9,10,11,21,22,23,12,13,14,24,15,16,17,18,26,27,28,25,29,30,31,32,33/E:(4,5)(6,7)(10,11)(12,13)(25,26)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;;d8;s9;s1d6s7;s2s8d9;s10d11;;;;;;;s14;s15;s16s19;s17s21;d18s23;s18;s18;s16s22;s15s24;d15;d16;d17;s17s20;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s26;s26;s27;s27;s28;s29;/rC:0,3.0104,0;0,4.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,5.5079,0;.8675,5.5079,0;-.8675,6.5131,0;.8675,6.5131,0;0,2.0104,0;0,5.0104,0;0,7.0208,0;-1.5,9.8868,0;-4,10.7529,0;1,9.0208,0;-6.5,9.8868,0;-5,11.7529,0;2.5,8.1548,0;0,8.0208,0;-2.5,9.8868,0;-5,10.7529,0;0,9.0208,0;-6,10.7529,0;-7.5,9.8868,0;-6,9.0208,0;-3.5,9.8868,0;-1,9.0208,0;-1,10.7529,0;-3.5,11.6189,0;1.5,9.8868,0;1.5,8.1548,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,5.2573,0;1.3001,5.2573,0;-1.3012,6.7618,0;1.3012,6.7618,0;-4.5,11.7529,0;-5.5,11.7529,0;-5,12.2529,0;2.5,7.6548,0;2.5,8.6548,0;3,8.1548,0;-.5,8.0208,0;.5,8.0208,0;-2.5,10.3868,0;-2.5,9.3868,0;-5,10.2529,0;0,9.5208,0;-7.75,10.3198,0;-7.75,9.4538,0;-6.25,8.5878,0;-5.5,9.0208,0;-3.75,9.4538,0;-1.25,8.5878,0; |
| Duplicates | CHEMBL106316_p0;CHEMBL107011_p0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106316_p0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106316_p0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106316_p0.sdf |