CHEMBL100140_s0_p7 (152) |
Formula | C7H15NO2S |
MW | 177.26 |
InChIKey | BNHMPHAWYKRSIF-FZOZFQFYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 27 |
Number_Heavy_Atoms | 11 |
Number_Rings | 0 |
Number_Bonds | 26 |
Rotat_Bonds | 8 |
Unbranched_Chain | 4 |
Chiral_Centers | 1 |
ONatoms | 3 |
HB_Donor | 2 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 4 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 3 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 0.99 |
logP | 0.1717 |
PSA | 103.74 |
MR | 49.4289 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -30.89216 |
PM7_Total_Energy_ev | -2013.51174 |
PM7_Electronic_Energy_ev | -10480.91184 |
PM7_Dipole_Debye | 34.82076 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -6.518 |
PM7_LUMO_Energy_ev | -2.793 |
PM7_COSMO_Area_square_ang | 220.73 |
PM7_COSMO_Volue_cubic_ang | 226.09 |
PM7_Electron_Affinity_ev | 2.793 |
PM7_Ionization_Energy_ev | 6.518 |
PM7_Energy_Gap_ev | 3.725 |
PM7_Global_Hardness_ev | 1.8625 |
PM7_Global_Softness_ev | 0.5369127516778524 |
PM7_Chemical_Potential_ev | -4.6555 |
PM7_Electronigativity_ev | 4.6555 |
PM7_Back_Donation_Energy_ev | -0.465625 |
PM7_Electrophilicity_ev | 5.818437651006711 |
OPENEYE_Name | (6~{R})-6-azaniumyl-7-sulfanyl-heptanoate |
SMILES | C(=O)(CCCCC(CS)[NH3+])[O-] |
Canonical_SMILES | SC[C@@H](CCCCC(=O)O)[NH3+] |
InChI | 1/C7H15NO2S/c8-6(5-11)3-1-2-4-7(9)10/h6,11H,1-5,8H2,(H,9,10)/f/h8H |
InChI_3D | 1S/C7H15NO2S/c8-6(5-11)3-1-2-4-7(9)10/h6,11H,1-5,8H2,(H,9,10)/p+1/t6-/m1/s1 |
AuxInfo | 1/1/N:4,3,5,2,6,7,1,8,9,10,11/E:(9,10)/F:m/E:m/rA:26cCCCCCCCN+OO-SHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s5s6;s7;d1;s1;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s11;s8;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-3.366,-3.8301,0;-2.5,-4.3301,0;-3,-5.1962,0;1,0,0;-.5,.866,0;-4.2321,-3.3301,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-3.116,-3.3971,0;-3.616,-4.2631,0;-2.067,-4.5801,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.2321,-2.8301,0;-3.25,-5.6292,0; |
Duplicates | CHEMBL100140_s0_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100140_s0_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100140_s0_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100140_s0_p7.sdf |