| ChEBI3697_p0_t1 (1448) |
| Formula | C16H25N2O5S |
| MW | 357.44 |
| InChIKey | UUNQYGUCVSFAME-NZEBQWKWNA-M |
| Entry_Date | 2023-11-01 |
| Net_Charge | -1 |
| Number_Atoms | 51 |
| Number_Heavy_Atoms | 24 |
| Number_Rings | 1 |
| Number_Bonds | 51 |
| Rotat_Bonds | 14 |
| Unbranched_Chain | 7 |
| Chiral_Centers | 2 |
| ONatoms | 7 |
| HB_Donor | 3 |
| HB_Acceptor | 5 |
| OpenEye_HB_Donors | 3 |
| OpenEye_HB_Acceptors | 5 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 7 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -0.52 |
| logP | 1.0734 |
| PSA | 156.97 |
| MR | 95.6367 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -258.21647 |
| PM7_Total_Energy_ev | -4331.10784 |
| PM7_Electronic_Energy_ev | -34327.73627 |
| PM7_Dipole_Debye | 16.41884 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -6.109 |
| PM7_LUMO_Energy_ev | 2.458 |
| PM7_COSMO_Area_square_ang | 355.85 |
| PM7_COSMO_Volue_cubic_ang | 439.98 |
| PM7_Electron_Affinity_ev | -2.458 |
| PM7_Ionization_Energy_ev | 6.109 |
| PM7_Energy_Gap_ev | 8.567 |
| PM7_Global_Hardness_ev | 4.2835 |
| PM7_Global_Softness_ev | 0.2334539512081242 |
| PM7_Chemical_Potential_ev | -1.8255 |
| PM7_Electronigativity_ev | 1.8255 |
| PM7_Back_Donation_Energy_ev | -1.070875 |
| PM7_Electrophilicity_ev | 0.3889868390335006 |
| OPENEYE_Name | (2~{Z})-7-[(2~{R})-2-azaniumyl-2-carboxylato-ethyl]sulfanyl-2-[(1~{S})-2,2-dimethylcyclopropanecarbonyl]imino-heptanoate |
| SMILES | C(=NC(=O)C1CC1(C)C)(C(=O)[O-])CCCCCSCC(C(=O)[O-])[NH3+] |
| Canonical_SMILES | [NH3+][C@H](C(=O)O)CSCCCCC/C(=N/C(=O)[C@H]1CC1(C)C)/C(=O)O |
| InChI | 1/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h10-11H,3-9,17H2,1-2H3,(H,20,21)(H,22,23)/p-1/fC16H25N2O5S/h17H/q-1 |
| InChI_3D | 1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h10-11H,3-9,17H2,1-2H3,(H,20,21)(H,22,23)/p+1/b18-12-/t10-,11+/m1/s1 |
| AuxInfo | 1/1/N:8,9,12,11,13,10,14,5,15,6,16,1,3,4,2,7,18,17,22,20,23,19,21,24/E:(1,2)(20,21)(22,23)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCNN+O-O-OOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s3s5;s5s6;s7;s7;s1;s10;s11;s12;s13;;s4s15;w1s3;s16;s2;s4;d2;d3;d4;s14s15;s5;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s18;/rC:2.2862,-2.3121,0;1.5199,-2.9546,0;1.1733,-.9849,0;10.1451,-4.1114,0;;1,0,0;.5,.8682,0;-.2663,1.5107,0;1.841,1.9926,0;3.2257,-2.6545,0;4.1653,-2.9968,0;5.1049,-3.3392,0;6.0444,-3.6815,0;6.984,-4.0239,0;8.8631,-4.7086,0;9.8027,-5.051,0;2.1129,-1.3272,0;10.7423,-5.3933,0;.5803,-2.6123,0;11.1299,-3.9381,0;1.6932,-3.9395,0;.407,-1.6274,0;9.5026,-3.3451,0;7.9236,-4.3663,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;-.5875,1.1276,0;-.6494,1.832,0;.055,1.8938,0;1.5197,2.3757,0;2.1622,1.6095,0;2.2241,2.3138,0;3.0545,-3.1242,0;3.3969,-2.1847,0;3.9941,-3.4666,0;4.3365,-2.527,0;4.9337,-3.809,0;5.276,-2.8694,0;5.8732,-4.1513,0;6.2156,-3.2118,0;6.8128,-4.4937,0;7.1552,-3.5541,0;9.0343,-4.2388,0;8.692,-5.1784,0;9.6315,-5.5208,0;10.5711,-5.8631,0;10.9135,-4.9236,0;11.2121,-5.5645,0; |
| Duplicates | ChEBI3697_p0_t1;ChEBI3697_p7_t1;ChEBI59511_m1_p0_t1;ChEBI59511_m1_p7_t1;ChEBI59512_p0_t1;ChEBI59512_p7_t1;ChEBI91950_s0_p0_t1;ChEBI91950_s0_p7_t1;ChEBI94778_p0_t1;ChEBI94778_p7_t1 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3697_p0_t1.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3697_p0_t1.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3697_p0_t1.sdf |