CompChem-Database: details for selected entry

DB00517_m1 (549)

FormulaC17H32NO2
MW282.45
InChIKeyXGGHHHBGPSNXFE-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge1
Number_Atoms52
Number_Heavy_Atoms20
Number_Rings2
Number_Bonds53
Rotat_Bonds7
Unbranched_Chain3
Chiral_Centers2
ONatoms3
HB_Donor0
HB_Acceptor1
OpenEye_HB_Donors0
OpenEye_HB_Acceptors1
Lipinski_HB_Donors0
Lipinski_HB_Acceptors3
Lipinski_Violations0
XLogP30
XLogP4.3
logP3.4746
PSA26.3
MR88.758
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol10.93753
PM7_Total_Energy_ev-3291.98304
PM7_Electronic_Energy_ev-27455.94951
PM7_Dipole_Debye14.59675
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-13.17
PM7_LUMO_Energy_ev-3.739
PM7_COSMO_Area_square_ang334.86
PM7_COSMO_Volue_cubic_ang395.27
PM7_Electron_Affinity_ev3.739
PM7_Ionization_Energy_ev13.17
PM7_Energy_Gap_ev9.431
PM7_Global_Hardness_ev4.7155
PM7_Global_Softness_ev0.2120665889089174
PM7_Chemical_Potential_ev-8.4545
PM7_Electronigativity_ev8.4545
PM7_Back_Donation_Energy_ev-1.178875
PM7_Electrophilicity_ev7.5791082865019614
OPENEYE_Name[(1~{R},5~{S})-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-propylpentanoate
SMILESC(=O)(C(CCC)CCC)OC1CC2CCC(C1)[N+]2(C)C
Canonical_SMILESCCCC(C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C)CCC
InChI1/C17H32NO2/c1-5-7-13(8-6-2)17(19)20-16-11-14-9-10-15(12-16)18(14,3)4/h13-16H,5-12H2,1-4H3/q+1
InChI_3D1S/C17H32NO2/c1-5-7-13(8-6-2)17(19)20-16-11-14-9-10-15(12-16)18(14,3)4/h13-16H,5-12H2,1-4H3/q+1/t14-,15+,16-
AuxInfo1/0/N:9,10,11,12,13,14,15,16,2,3,4,5,17,6,7,8,1,18,19,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:18+1/rA:52cCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s2s4;s3s5;s4s5;;;;;s9;s10;s13;s14;s1s15s16;s6s7s11s12;d1;s1s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:1.6175,.6195,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;3.0766,3.425,0;2.1335,-2.5004,0;-2.8595,4.2911,0;-1.1924,4.4541,0;2.9194,2.4375,0;2.2907,-1.5128,0;2.7622,1.4499,0;2.4479,-.5252,0;2.605,.4623,0;-1.9728,3.8288,0;1.2598,1.5533,0;.9876,-.1572,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;2.5828,3.5036,0;3.5704,3.3464,0;3.1552,3.9188,0;2.6273,-2.579,0;1.6397,-2.4218,0;2.0549,-2.9942,0;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;3.4132,2.3589,0;2.4256,2.5161,0;1.7969,-1.4342,0;2.7845,-1.5914,0;3.256,1.3713,0;2.2684,1.5285,0;1.9541,-.4467,0;2.9417,-.6038,0;3.0988,.3837,0;
DuplicatesDB00517_m1
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00517_m1.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00517_m1.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00517_m1.sdf