| ChEBI181253_s0_p7 (96874) |
| Formula | C21H41N6O4 |
| MW | 441.59 |
| InChIKey | BFUKWVVFVGUARP-ARWZXSEWNA-O |
| Entry_Date | 2023-11-01 |
| Net_Charge | 1 |
| Number_Atoms | 72 |
| Number_Heavy_Atoms | 31 |
| Number_Rings | 0 |
| Number_Bonds | 71 |
| Rotat_Bonds | 18 |
| Unbranched_Chain | 4 |
| Chiral_Centers | 3 |
| ONatoms | 10 |
| HB_Donor | 5 |
| HB_Acceptor | 4 |
| OpenEye_HB_Donors | 8 |
| OpenEye_HB_Acceptors | 4 |
| Lipinski_HB_Donors | 6 |
| Lipinski_HB_Acceptors | 10 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | -0.21 |
| logP | 2.983 |
| PSA | 180.26 |
| MR | 122.329 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -93.09568 |
| PM7_Total_Energy_ev | -5427.97473 |
| PM7_Electronic_Energy_ev | -54201.49188 |
| PM7_Dipole_Debye | 12.77381 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -12.355 |
| PM7_LUMO_Energy_ev | -3.123 |
| PM7_COSMO_Area_square_ang | 453.21 |
| PM7_COSMO_Volue_cubic_ang | 587.57 |
| PM7_Electron_Affinity_ev | 3.123 |
| PM7_Ionization_Energy_ev | 12.355 |
| PM7_Energy_Gap_ev | 9.232 |
| PM7_Global_Hardness_ev | 4.616 |
| PM7_Global_Softness_ev | 0.21663778162911612 |
| PM7_Chemical_Potential_ev | -7.739 |
| PM7_Electronigativity_ev | 7.739 |
| PM7_Back_Donation_Energy_ev | -1.154 |
| PM7_Electrophilicity_ev | 6.4874481152513 |
| OPENEYE_Name | diaminomethylene-[(4~{S})-4-[[(2~{S})-4-methyl-2-[[(2~{S})-4-methyl-2-(propanoylamino)pentanoyl]amino]pentanoyl]amino]-5-oxo-pentyl]ammonium |
| SMILES | C(=O)C(CCC[NH+]=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)CC |
| Canonical_SMILES | O=C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC)CC(C)C)CC(C)C)CCC[NH]=C(N)N |
| InChI | 1/C21H40N6O4/c1-6-18(29)26-16(10-13(2)3)20(31)27-17(11-14(4)5)19(30)25-15(12-28)8-7-9-24-21(22)23/h12-17H,6-11H2,1-5H3,(H,25,30)(H,26,29)(H,27,31)(H4,22,23,24)/p+1/fC21H41N6O4/h24-27H,22-23H2/q+1 |
| InChI_3D | 1S/C21H41N6O4/c1-6-18(29)26-16(10-13(2)3)20(31)27-17(11-14(4)5)19(30)25-15(12-28)8-7-9-24-21(22)23/h12-17,24H,6-11,22-23H2,1-5H3,(H,25,30)(H,26,29)(H,27,31)/t15-,16-,17-/m0/s1 |
| AuxInfo | 1/1/N:6,9,10,7,8,11,12,13,16,15,14,1,21,20,17,19,18,2,3,4,5,23,24,22,25,26,27,28,29,30,31/E:(2,3)(4,5)(22,23)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2s6;;s12;;;s12;s1s13;s3s14;s4s15;s7s8s14;s9s10s15;d5s16;s5;s5;s3s17;s2s19;s4s18;d1;d2;d3;d4;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s23;s23;s24;s24;s25;s26;s27;s22;/rC:;-5.7321,-1.4641,0;-1.366,.634,0;-3.7321,.268,0;3.8301,-2.366,0;-6.7321,-3.1962,0;-.366,2.366,0;-.7321,3.7321,0;-3,-2.4641,0;-1.634,-2.0981,0;-6.2321,-2.3301,0;1.2321,-1.866,0;.366,-1.366,0;-1.7321,2,0;-3.366,-1.0981,0;2.0981,-2.366,0;-.5,-.866,0;-2.2321,1.134,0;-4.2321,-.5981,0;-1.2321,2.866,0;-2.5,-1.5981,0;2.9641,-2.866,0;3.8301,-1.366,0;4.6962,-2.866,0;-1.366,-.366,0;-4.7321,-1.4641,0;-2.7321,.2679,0;1,0,0;-6.2321,-.5981,0;-.5,1.134,0;-4.2321,1.134,0;-.25,.433,0;-6.299,-3.4462,0;-7.1651,-2.9461,0;-6.9821,-3.6292,0;-.616,1.933,0;-.116,2.799,0;.067,2.116,0;-.299,3.4821,0;-1.1651,3.9821,0;-.4821,4.1651,0;-3.433,-2.2141,0;-2.567,-2.7141,0;-3.25,-2.8971,0;-1.884,-2.5311,0;-1.384,-1.6651,0;-1.201,-2.3481,0;-5.799,-2.5801,0;-6.6651,-2.0801,0;.9821,-2.299,0;1.4821,-1.433,0;.616,-.933,0;.116,-1.799,0;-1.299,1.75,0;-2.1651,2.25,0;-3.616,-1.5311,0;-3.116,-.6651,0;1.8481,-2.799,0;2.3481,-1.933,0;-.75,-1.299,0;-2.6651,1.384,0;-4.6651,-.3481,0;-1.6651,3.116,0;-2.25,-1.1651,0;3.3971,-1.116,0;4.2631,-1.116,0;5.1292,-2.616,0;4.6962,-3.366,0;-1.799,-.616,0;-4.4821,-1.8971,0;-2.4821,-.1651,0;2.9641,-3.366,0; |
| Duplicates | ChEBI181253_s0_p7 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181253_s0_p7.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181253_s0_p7.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181253_s0_p7.sdf |