CompChem-Database: details for selected entry

ChEBI258351_s0_p7 (108702)

FormulaC14H23N2O3
MW267.35
InChIKeyDURULFYMVIFBIR-PMFOFUAINA-O
Entry_Date2023-11-01
Net_Charge1
Number_Atoms42
Number_Heavy_Atoms19
Number_Rings1
Number_Bonds42
Rotat_Bonds9
Unbranched_Chain2
Chiral_Centers1
ONatoms5
HB_Donor3
HB_Acceptor2
OpenEye_HB_Donors4
OpenEye_HB_Acceptors2
Lipinski_HB_Donors3
Lipinski_HB_Acceptors5
Lipinski_Violations0
XLogP30
XLogP1.08
logP0.4295
PSA75.17
MR76.5029
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol21.2192
PM7_Total_Energy_ev-3282.40219
PM7_Electronic_Energy_ev-22888.81893
PM7_Dipole_Debye13.47059
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-11.126
PM7_LUMO_Energy_ev-3.614
PM7_COSMO_Area_square_ang316.48
PM7_COSMO_Volue_cubic_ang344.18
PM7_Electron_Affinity_ev3.614
PM7_Ionization_Energy_ev11.126
PM7_Energy_Gap_ev7.512
PM7_Global_Hardness_ev3.756
PM7_Global_Softness_ev0.26624068157614483
PM7_Chemical_Potential_ev-7.37
PM7_Electronigativity_ev7.37
PM7_Back_Donation_Energy_ev-0.939
PM7_Electrophilicity_ev7.2306842385516505
OPENEYE_Name[(2~{R})-3-(4-acetamidophenoxy)-2-hydroxy-propyl]-isopropyl-ammonium
SMILESc1cc(ccc1NC(=O)C)OCC(C[NH2+]C(C)C)O
Canonical_SMILESO[C@@H](COc1ccc(cc1)NC(=O)C)C[NH2+]C(C)C
InChI1/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_3D1S/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
AuxInfo1/1/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;
DuplicatesChEBI258351_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