| ChEBI3697_p0_t0 (1447) |
| Formula | C16H26N2O5S |
| MW | 358.45 |
| InChIKey | DHSUYTOATWAVLW-DYPQJJKTNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 50 |
| Number_Heavy_Atoms | 24 |
| Number_Rings | 1 |
| Number_Bonds | 50 |
| Rotat_Bonds | 14 |
| Unbranched_Chain | 7 |
| Chiral_Centers | 2 |
| ONatoms | 7 |
| HB_Donor | 4 |
| HB_Acceptor | 5 |
| OpenEye_HB_Donors | 5 |
| OpenEye_HB_Acceptors | 4 |
| Lipinski_HB_Donors | 4 |
| Lipinski_HB_Acceptors | 7 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -2.15 |
| logP | 2.5238 |
| PSA | 155.02 |
| MR | 93.0217 |
| ABS | 0.55 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -205.07559 |
| PM7_Total_Energy_ev | -4342.34124 |
| PM7_Electronic_Energy_ev | -34021.21155 |
| PM7_Dipole_Debye | 4.59373 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.017 |
| PM7_LUMO_Energy_ev | -0.427 |
| PM7_COSMO_Area_square_ang | 361.7 |
| PM7_COSMO_Volue_cubic_ang | 452.03 |
| PM7_Electron_Affinity_ev | 0.427 |
| PM7_Ionization_Energy_ev | 9.017 |
| PM7_Energy_Gap_ev | 8.59 |
| PM7_Global_Hardness_ev | 4.295 |
| PM7_Global_Softness_ev | 0.23282887077997672 |
| PM7_Chemical_Potential_ev | -4.722 |
| PM7_Electronigativity_ev | 4.722 |
| PM7_Back_Donation_Energy_ev | -1.07375 |
| PM7_Electrophilicity_ev | 2.5957257275902212 |
| OPENEYE_Name | (~{Z})-7-[(2~{R})-2-amino-2-carboxy-ethyl]sulfanyl-2-[[(1~{S})-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid |
| SMILES | C(=C(C(=O)O)NC(=O)C1CC1(C)C)CCCCSCC(C(=O)O)N |
| Canonical_SMILES | OC(=O)[C@H](CSCCCC/C=C(/C(=O)O)NC(=O)[C@H]1CC1(C)C)N |
| 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/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/f/h18,20,22H |
| 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/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1 |
| AuxInfo | 1/1/N:9,10,12,11,13,1,14,6,15,7,16,2,4,5,3,8,17,18,20,21,23,19,22,24/E:(1,2)(20,21)(22,23)/F:9,10,12,11,13,1,14,6,15,7,16,2,4,5,3,8,17,18,20,23,21,22,19,24/E:(1,2)/rA:50cCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s2;;;;s4s6;s6s7;s8;s8;s1;s11;s12;s13;;s5s15;s16;s2s4;d3;d4;d5;s3;s5;s14s15;s1;s6;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s22;s23;/rC:-.056,-3.9934,0;.7103,-3.3509,0;1.6498,-3.6933,0;1.3033,-1.7235,0;.1722,-11.0608,0;;1,0,0;.5,.8682,0;-.2663,1.5107,0;1.841,1.9926,0;.1173,-4.9783,0;.2906,-5.9632,0;.4639,-6.948,0;.6372,-7.9329,0;.9838,-9.9026,0;1.157,-10.8875,0;1.3303,-11.8724,0;.537,-2.366,0;2.4161,-3.0508,0;2.2428,-2.0659,0;-.1702,-12.0004,0;1.8231,-4.6781,0;-.4703,-10.2945,0;.8105,-8.9178,0;-.5258,-3.8222,0;-.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;-.3751,-5.0649,0;.6097,-4.8916,0;-.2019,-6.0498,0;.783,-5.8765,0;-.0286,-7.0347,0;.9563,-6.8614,0;.1447,-8.0195,0;1.1296,-7.8463,0;1.4762,-9.816,0;.4913,-9.9893,0;1.6495,-10.8009,0;.9472,-12.1936,0;1.8001,-12.0436,0;.0672,-2.1949,0;2.2929,-4.8493,0;-.9628,-10.3812,0; |
| Duplicates | ChEBI3697_p0_t0;ChEBI91950_s0_p0_t0;ChEBI94778_p0_t0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3697_p0_t0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3697_p0_t0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3697_p0_t0.sdf |