CHEMBL100140_s0_p0 (151) |
Formula | C7H15NO2S |
MW | 177.26 |
InChIKey | BNHMPHAWYKRSIF-BGGKNDAXNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 26 |
Number_Heavy_Atoms | 11 |
Number_Rings | 0 |
Number_Bonds | 25 |
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 | 2 |
Lipinski_HB_Acceptors | 3 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 0.28 |
logP | 1.5888 |
PSA | 102.12 |
MR | 48.1712 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -106.48961 |
PM7_Total_Energy_ev | -2016.79109 |
PM7_Electronic_Energy_ev | -10466.4086 |
PM7_Dipole_Debye | 2.50196 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.028 |
PM7_LUMO_Energy_ev | -0.474 |
PM7_COSMO_Area_square_ang | 221.65 |
PM7_COSMO_Volue_cubic_ang | 227.47 |
PM7_Electron_Affinity_ev | 0.474 |
PM7_Ionization_Energy_ev | 9.028 |
PM7_Energy_Gap_ev | 8.554 |
PM7_Global_Hardness_ev | 4.277 |
PM7_Global_Softness_ev | 0.23380874444704233 |
PM7_Chemical_Potential_ev | -4.751 |
PM7_Electronigativity_ev | 4.751 |
PM7_Back_Donation_Energy_ev | -1.06925 |
PM7_Electrophilicity_ev | 2.638765606733692 |
OPENEYE_Name | (6~{R})-6-amino-7-sulfanyl-heptanoic acid |
SMILES | C(=O)(CCCCC(CS)N)O |
Canonical_SMILES | SC[C@@H](CCCCC(=O)O)N |
InChI | 1/C7H15NO2S/c8-6(5-11)3-1-2-4-7(9)10/h6,11H,1-5,8H2,(H,9,10)/f/h9H |
InChI_3D | 1S/C7H15NO2S/c8-6(5-11)3-1-2-4-7(9)10/h6,11H,1-5,8H2,(H,9,10)/t6-/m1/s1 |
AuxInfo | 1/1/N:4,3,5,2,6,7,1,8,9,10,11/E:(9,10)/F:4,3,5,2,6,7,1,8,10,9,11/rA:26cCCCCCCCNOOSHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s5s6;s7;d1;s1;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s10;s11;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-3,-5.1962,0;-2.5,-4.3301,0;-1.634,-4.8301,0;1,0,0;-.5,.866,0;-3.5,-6.0622,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-2.933,-4.0801,0;-1.201,-4.5801,0;-1.634,-5.3301,0;-.25,1.299,0;-3.25,-6.4952,0; |
Duplicates | CHEMBL100140_s0_p0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100140_s0_p0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100140_s0_p0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100140_s0_p0.sdf |