ChEBI258351_s0_p7 (108702) |
Formula | C14H23N2O3 |
MW | 267.35 |
InChIKey | DURULFYMVIFBIR-PMFOFUAINA-O |
Entry_Date | 2023-11-01 |
Net_Charge | 1 |
Number_Atoms | 42 |
Number_Heavy_Atoms | 19 |
Number_Rings | 1 |
Number_Bonds | 42 |
Rotat_Bonds | 9 |
Unbranched_Chain | 2 |
Chiral_Centers | 1 |
ONatoms | 5 |
HB_Donor | 3 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 4 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 3 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.08 |
logP | 0.4295 |
PSA | 75.17 |
MR | 76.5029 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 21.2192 |
PM7_Total_Energy_ev | -3282.40219 |
PM7_Electronic_Energy_ev | -22888.81893 |
PM7_Dipole_Debye | 13.47059 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -11.126 |
PM7_LUMO_Energy_ev | -3.614 |
PM7_COSMO_Area_square_ang | 316.48 |
PM7_COSMO_Volue_cubic_ang | 344.18 |
PM7_Electron_Affinity_ev | 3.614 |
PM7_Ionization_Energy_ev | 11.126 |
PM7_Energy_Gap_ev | 7.512 |
PM7_Global_Hardness_ev | 3.756 |
PM7_Global_Softness_ev | 0.26624068157614483 |
PM7_Chemical_Potential_ev | -7.37 |
PM7_Electronigativity_ev | 7.37 |
PM7_Back_Donation_Energy_ev | -0.939 |
PM7_Electrophilicity_ev | 7.2306842385516505 |
OPENEYE_Name | [(2~{R})-3-(4-acetamidophenoxy)-2-hydroxy-propyl]-isopropyl-ammonium |
SMILES | c1cc(ccc1NC(=O)C)OCC(C[NH2+]C(C)C)O |
Canonical_SMILES | O[C@@H](COc1ccc(cc1)NC(=O)C)C[NH2+]C(C)C |
InChI | 1/C14H22N2O3/c1-10(2)15-8-13(18)9-19-14-6-4-12(5-7-14)16-11(3)17/h4-7,10,13,15,18H,8-9H2,1-3H3,(H,16,17)/p+1/fC14H23N2O3/h15-16H/q+1 |
InChI_3D | 1S/C14H22N2O3/c1-10(2)15-8-13(18)9-19-14-6-4-12(5-7-14)16-11(3)17/h4-7,10,13,15,18H,8-9H2,1-3H3,(H,16,17)/p+1/t13-/m1/s1 |
AuxInfo | 1/1/N:9,10,8,1,2,3,4,11,12,13,7,5,14,6,16,15,17,18,19/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:42cCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;;;;s9s10;s11s12;s5s7;s11s13;d7;s14;s6s12;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-2.25,0;-1.7321,-1.75,0;-4.8301,4.6444,0;-3.8301,6.3764,0;-2.5981,4.5104,0;-.866,3.5104,0;-4.3301,5.5104,0;-1.7321,4.0104,0;0,-1.75,0;-3.4641,5.0104,0;-.866,-3.25,0;-1.2321,4.8764,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,-2.183,0;-1.4821,-1.317,0;-2.1651,-1.5,0;-4.3971,4.3944,0;-5.2631,4.8944,0;-5.0801,4.2114,0;-3.3971,6.1264,0;-4.2631,6.6264,0;-3.5801,6.8094,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-.616,3.9434,0;-1.116,3.0774,0;-4.7631,5.7604,0;-1.9821,3.5774,0;.433,-2,0;-3.2141,5.4434,0;-1.4821,5.3094,0;-3.7141,4.5774,0; |
Duplicates | ChEBI258351_s0_p7 |
mol2_Path | /CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000258250-0000258499/ChEBI258351_s0_p7.mol2 |
pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000258250-0000258499/ChEBI258351_s0_p7.pdbqt |
sdf_Path | /CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000258250-0000258499/ChEBI258351_s0_p7.sdf |