CHEMBL100381_t0 (403) |
Formula | C12H13NO7 |
MW | 283.24 |
InChIKey | BNSJWPHRSMXGSW-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 34 |
Number_Heavy_Atoms | 20 |
Number_Rings | 1 |
Number_Bonds | 34 |
Rotat_Bonds | 8 |
Unbranched_Chain | 4 |
Chiral_Centers | 0 |
ONatoms | 8 |
HB_Donor | 0 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 8 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 0.42 |
logP | 2.478 |
PSA | 111.49 |
MR | 67.1695 |
ABS | 0.55 |
Solubility | highly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -185.54005 |
PM7_Total_Energy_ev | -3899.51164 |
PM7_Electronic_Energy_ev | -22607.12836 |
PM7_Dipole_Debye | 5.85547 |
PM7_Point_Group | Cs |
PM7_HOMO_Energy_ev | -10.781 |
PM7_LUMO_Energy_ev | -1.633 |
PM7_COSMO_Area_square_ang | 307.75 |
PM7_COSMO_Volue_cubic_ang | 315.17 |
PM7_Electron_Affinity_ev | 1.633 |
PM7_Ionization_Energy_ev | 10.781 |
PM7_Energy_Gap_ev | 9.148 |
PM7_Global_Hardness_ev | 4.574 |
PM7_Global_Softness_ev | 0.2186270222999563 |
PM7_Chemical_Potential_ev | -6.207 |
PM7_Electronigativity_ev | 6.207 |
PM7_Back_Donation_Energy_ev | -1.1435 |
PM7_Electrophilicity_ev | 4.211505137735024 |
OPENEYE_Name | methyl 4-(4-nitrophenoxy)carbonyloxybutanoate |
SMILES | c1cc(ccc1[N+](=O)[O-])OC(=O)OCCCC(=O)OC |
Canonical_SMILES | COC(=O)CCCOC(=O)Oc1ccc(cc1)[N](=O)O |
InChI | 1/C12H13NO7/c1-18-11(14)3-2-8-19-12(15)20-10-6-4-9(5-7-10)13(16)17/h4-7H,2-3,8H2,1H3 |
InChI_3D | 1S/C12H14NO7/c1-18-11(14)3-2-8-19-12(15)20-10-6-4-9(5-7-10)13(16)17/h4-7H,2-3,8H2,1H3,(H,16,17) |
AuxInfo | 1/0/N:9,11,10,1,2,3,4,12,5,6,7,8,13,15,16,14,17,19,20,18/E:(4,5)(6,7)(16,17)/CRV:13.5/rA:33nCCCCCCCCCCCCN+O-OOOOOOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;s10;s11;s5;s13;d7;d8;d13;s6s8;s7s9;s8s12;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;5.1962,5.0104,0;.866,3.5104,0;6.0622,3.5104,0;4.3301,4.5104,0;3.4641,4.0104,0;2.5981,3.5104,0;0,-1,0;.866,-1.5,0;5.1962,6.0104,0;.866,4.5104,0;-.866,-1.5,0;0,3.0104,0;6.0622,4.5104,0;1.7321,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.5622,3.5104,0;5.5622,3.5104,0;6.0622,3.0104,0;4.0801,4.9434,0;4.5801,4.0774,0;3.2141,4.4434,0;3.7141,3.5774,0;2.3481,3.9434,0;2.8481,3.0774,0; |
Duplicates | CHEMBL100381_t0;CHEMBL100381_t1 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100381_t0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100381_t0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100381_t0.sdf |