CompChem-Database: details for selected entry

DB02641 (2921)

FormulaC7H15NO
MW129.2
InChIKeyAEDIXYWIVPYNBI-FSHFIPFONA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms24
Number_Heavy_Atoms9
Number_Rings0
Number_Bonds23
Rotat_Bonds5
Unbranched_Chain6
Chiral_Centers0
ONatoms2
HB_Donor1
HB_Acceptor1
OpenEye_HB_Donors2
OpenEye_HB_Acceptors1
Lipinski_HB_Donors1
Lipinski_HB_Acceptors2
Lipinski_Violations0
XLogP30
XLogP1.48
logP2.1424
PSA43.09
MR38.6704
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-79.22041
PM7_Total_Energy_ev-1545.09433
PM7_Electronic_Energy_ev-7618.05571
PM7_Dipole_Debye3.95688
PM7_Point_GroupCs
PM7_HOMO_Energy_ev-10.358
PM7_LUMO_Energy_ev1.386
PM7_COSMO_Area_square_ang193.78
PM7_COSMO_Volue_cubic_ang186.15
PM7_Electron_Affinity_ev-1.386
PM7_Ionization_Energy_ev10.358
PM7_Energy_Gap_ev11.744
PM7_Global_Hardness_ev5.872
PM7_Global_Softness_ev0.17029972752043596
PM7_Chemical_Potential_ev-4.486
PM7_Electronigativity_ev4.486
PM7_Back_Donation_Energy_ev-1.468
PM7_Electrophilicity_ev1.7135725476839236
OPENEYE_Nameheptanamide
SMILESC(=O)(CCCCCC)N
Canonical_SMILESCCCCCCC(=O)N
InChI1/C7H15NO/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H2,8,9)/f/h8H2
InChI_3D1S/C7H15NO/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H2,8,9)
AuxInfo1/1/N:2,4,6,7,5,3,1,8,9/F:m/rA:24nCCCCCCCNOHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5s6;s1;d1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;-3,-5.1962,0;-.5,-.866,0;-2.5,-4.3301,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;-.5,.866,0;1,0,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;-.933,-.616,0;-.067,-1.116,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.25,1.299,0;-1,.866,0;
DuplicatesDB02641
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02641.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02641.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02641.sdf