| ChEBI31208_m1_s0_p7 (9198) |
| Formula | C18H25N2O5S |
| MW | 381.47 |
| InChIKey | LVEXHFZHOIWIIP-HDHRDTRXNA-O |
| Entry_Date | 2023-11-01 |
| Net_Charge | 1 |
| Number_Atoms | 51 |
| Number_Heavy_Atoms | 26 |
| Number_Rings | 2 |
| Number_Bonds | 52 |
| Rotat_Bonds | 10 |
| Unbranched_Chain | 5 |
| Chiral_Centers | 1 |
| ONatoms | 7 |
| HB_Donor | 3 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 5 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 3 |
| Lipinski_HB_Acceptors | 7 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 1.21 |
| logP | 2.1079 |
| PSA | 123.84 |
| MR | 99.5156 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -27.59031 |
| PM7_Total_Energy_ev | -4567.16048 |
| PM7_Electronic_Energy_ev | -39277.64622 |
| PM7_Dipole_Debye | 9.06974 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -12.049 |
| PM7_LUMO_Energy_ev | -3.32 |
| PM7_COSMO_Area_square_ang | 351.06 |
| PM7_COSMO_Volue_cubic_ang | 457.11 |
| PM7_Electron_Affinity_ev | 3.32 |
| PM7_Ionization_Energy_ev | 12.049 |
| PM7_Energy_Gap_ev | 8.729 |
| PM7_Global_Hardness_ev | 4.3645 |
| PM7_Global_Softness_ev | 0.2291213197388017 |
| PM7_Chemical_Potential_ev | -7.6845 |
| PM7_Electronigativity_ev | 7.6845 |
| PM7_Back_Donation_Energy_ev | -1.091125 |
| PM7_Electrophilicity_ev | 6.764983417344484 |
| OPENEYE_Name | [(2~{S})-2-hydroxy-2-(4-methyl-3-sulfamoyl-phenyl)ethyl]-[2-(2-methoxyphenoxy)ethyl]ammonium |
| SMILES | c1ccc(c(c1)OC)OCC[NH2+]CC(c2ccc(c(c2)S(=O)(=O)N)C)O |
| Canonical_SMILES | COc1ccccc1OCC[NH2+]C[C@H](c1ccc(c(c1)S(=O)(=O)N)C)O |
| InChI | 1/C18H24N2O5S/c1-13-7-8-14(11-18(13)26(19,22)23)15(21)12-20-9-10-25-17-6-4-3-5-16(17)24-2/h3-8,11,15,20-21H,9-10,12H2,1-2H3,(H2,19,22,23)/p+1/fC18H25N2O5S/h20H,19H2/q+1 |
| InChI_3D | 1S/C18H24N2O5S/c1-13-7-8-14(11-18(13)26(19,22)23)15(21)12-20-9-10-25-17-6-4-3-5-16(17)24-2/h3-8,11,15,20-21H,9-10,12H2,1-2H3,(H2,19,22,23)/p+1/t15-/m1/s1 |
| AuxInfo | 1/1/N:13,14,1,2,5,6,4,3,15,17,7,16,9,8,18,10,11,12,19,20,23,21,22,24,25,26/E:(22,23)/F:m/E:m/CRV:26.6/rA:51cCCCCCCCCCCCCCCCCCCNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;s3d7;s4;d5;d6s10;s7d9;s9;;;;s15;s8s16;;s15s16;;;s18;s10s14;s11s17;s12s19d21d22;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s23;s20;/rC:;-.8675,.4975,0;-6.0629,5.5116,0;-6.9312,6.0079,0;.8675,.4975,0;-.8675,1.5027,0;-5.1976,7.0156,0;-5.1962,6.0104,0;-6.9326,7.0131,0;.8675,1.5027,0;0,2.0104,0;-6.0658,7.522,0;-7.8008,7.5093,0;1.7379,3.0001,0;-1.7321,4.0104,0;-3.4641,5.0104,0;-.866,3.5104,0;-4.3301,5.5104,0;-6.0698,10.272,0;-2.5981,4.5104,0;-7.0684,9.2706,0;-5.0684,9.2735,0;-3.8301,6.3764,0;1.735,2.0001,0;0,3.0104,0;-6.0684,9.272,0;0,-.5,0;-1.3001,.2469,0;-6.0622,5.0116,0;-7.3634,5.7566,0;1.3001,.2469,0;-1.3012,1.7514,0;-4.7642,7.2649,0;-8.0489,7.0752,0;-7.5527,7.9434,0;-8.2349,7.7574,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-3.2141,5.4434,0;-3.7141,4.5774,0;-.616,3.9434,0;-1.116,3.0774,0;-4.5801,5.0774,0;-6.5032,10.5214,0;-5.6372,10.5227,0;-2.8481,4.0774,0;-3.3301,6.3764,0;-2.3481,4.9434,0; |
| Duplicates | ChEBI31208_m1_s0_p7;ChEBI135592_s0_p7 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31208_m1_s0_p7.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31208_m1_s0_p7.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31208_m1_s0_p7.sdf |