CHEMBL100208_s0_p7 (230) |
Formula | C8H12NO4 |
MW | 186.19 |
InChIKey | PXEVNXZXYGZPTF-URKPDXMENA-M |
Entry_Date | 2023-09-01 |
Net_Charge | -1 |
Number_Atoms | 27 |
Number_Heavy_Atoms | 13 |
Number_Rings | 1 |
Number_Bonds | 27 |
Rotat_Bonds | 5 |
Unbranched_Chain | 1 |
Chiral_Centers | 4 |
ONatoms | 5 |
HB_Donor | 3 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 3 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | -2.62 |
logP | -0.9617 |
PSA | 102.24 |
MR | 46.0027 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -196.13589 |
PM7_Total_Energy_ev | -2513.55027 |
PM7_Electronic_Energy_ev | -13919.79234 |
PM7_Dipole_Debye | 6.59394 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -5.747 |
PM7_LUMO_Energy_ev | 4.475 |
PM7_COSMO_Area_square_ang | 201.21 |
PM7_COSMO_Volue_cubic_ang | 217.56 |
PM7_Electron_Affinity_ev | -4.475 |
PM7_Ionization_Energy_ev | 5.747 |
PM7_Energy_Gap_ev | 10.222 |
PM7_Global_Hardness_ev | 5.111 |
PM7_Global_Softness_ev | 0.19565642731363725 |
PM7_Chemical_Potential_ev | -0.636 |
PM7_Electronigativity_ev | 0.636 |
PM7_Back_Donation_Energy_ev | -1.27775 |
PM7_Electrophilicity_ev | 0.03957112111132851 |
OPENEYE_Name | (1~{S},2~{S},3~{S})-2-[(1~{S})-1-azaniumyl-1-carboxylato-ethyl]-3-methyl-cyclopropanecarboxylate |
SMILES | C(=O)(C1C(C1C(C(=O)[O-])(C)[NH3+])C)[O-] |
Canonical_SMILES | OC(=O)[C@H]1[C@H]([C@@H]1[C@@](C(=O)O)([NH3+])C)C |
InChI | 1/C8H13NO4/c1-3-4(6(10)11)5(3)8(2,9)7(12)13/h3-5H,9H2,1-2H3,(H,10,11)(H,12,13)/p-1/fC8H12NO4/h9H/q-1 |
InChI_3D | 1S/C8H13NO4/c1-3-4(6(10)11)5(3)8(2,9)7(12)13/h3-5H,9H2,1-2H3,(H,10,11)(H,12,13)/p+1/t3-,4+,5+,8+/m1/s1 |
AuxInfo | 1/1/N:6,7,4,3,5,1,2,8,9,10,12,11,13/E:(10,11)(12,13)/F:m/E:m/rA:25cCCCCCCCCN+OOO-O-HHHHHHHHHHHH/rB:;s1;s3;s3s4;s4;;s2s5s7;s8;d1;d2;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;/rC:-.1733,-.9849,0;-1.6073,2.6351,0;;1,0,0;.5,.8682,0;2.6449,.5973,0;-1.4835,1.2263,0;-.841,1.9926,0;-.1985,2.7589,0;-1.1129,-1.3272,0;-1.434,3.62,0;.593,-1.6274,0;-2.5468,2.2927,0;-.47,.1707,0;1.0866,-.4924,0;.8831,1.1895,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;-1.1004,.9051,0;-1.8048,.8432,0;-1.8666,1.5476,0;-.5816,3.0801,0;.1847,2.4376,0;.1228,3.142,0; |
Duplicates | CHEMBL100208_s0_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100208_s0_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100208_s0_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100208_s0_p7.sdf |