DB02641 (2921) |
Formula | C7H15NO |
MW | 129.2 |
InChIKey | AEDIXYWIVPYNBI-FSHFIPFONA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 24 |
Number_Heavy_Atoms | 9 |
Number_Rings | 0 |
Number_Bonds | 23 |
Rotat_Bonds | 5 |
Unbranched_Chain | 6 |
Chiral_Centers | 0 |
ONatoms | 2 |
HB_Donor | 1 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 2 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.48 |
logP | 2.1424 |
PSA | 43.09 |
MR | 38.6704 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -79.22041 |
PM7_Total_Energy_ev | -1545.09433 |
PM7_Electronic_Energy_ev | -7618.05571 |
PM7_Dipole_Debye | 3.95688 |
PM7_Point_Group | Cs |
PM7_HOMO_Energy_ev | -10.358 |
PM7_LUMO_Energy_ev | 1.386 |
PM7_COSMO_Area_square_ang | 193.78 |
PM7_COSMO_Volue_cubic_ang | 186.15 |
PM7_Electron_Affinity_ev | -1.386 |
PM7_Ionization_Energy_ev | 10.358 |
PM7_Energy_Gap_ev | 11.744 |
PM7_Global_Hardness_ev | 5.872 |
PM7_Global_Softness_ev | 0.17029972752043596 |
PM7_Chemical_Potential_ev | -4.486 |
PM7_Electronigativity_ev | 4.486 |
PM7_Back_Donation_Energy_ev | -1.468 |
PM7_Electrophilicity_ev | 1.7135725476839236 |
OPENEYE_Name | heptanamide |
SMILES | C(=O)(CCCCCC)N |
Canonical_SMILES | CCCCCCC(=O)N |
InChI | 1/C7H15NO/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H2,8,9)/f/h8H2 |
InChI_3D | 1S/C7H15NO/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H2,8,9) |
AuxInfo | 1/1/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; |
Duplicates | DB02641 |
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 |