DB13512 (11275) |
Formula | C17H16Cl2N2O5 |
MW | 399.23 |
InChIKey | ODCUSWJXZDHLKV-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 42 |
Number_Heavy_Atoms | 26 |
Number_Rings | 2 |
Number_Bonds | 43 |
Rotat_Bonds | 9 |
Unbranched_Chain | 3 |
Chiral_Centers | 0 |
ONatoms | 7 |
HB_Donor | 1 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 7 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.06 |
logP | 4.0349 |
PSA | 95.59 |
MR | 99.8238 |
ABS | 0.55 |
Solubility | highly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -87.47191 |
PM7_Total_Energy_ev | -4683.04412 |
PM7_Electronic_Energy_ev | -33617.07732 |
PM7_Dipole_Debye | 8.7022 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.771 |
PM7_LUMO_Energy_ev | -1.371 |
PM7_COSMO_Area_square_ang | 383.93 |
PM7_COSMO_Volue_cubic_ang | 438.41 |
PM7_Electron_Affinity_ev | 1.371 |
PM7_Ionization_Energy_ev | 9.771 |
PM7_Energy_Gap_ev | 8.4 |
PM7_Global_Hardness_ev | 4.2 |
PM7_Global_Softness_ev | 0.23809523809523808 |
PM7_Chemical_Potential_ev | -5.571 |
PM7_Electronigativity_ev | 5.571 |
PM7_Back_Donation_Energy_ev | -1.05 |
PM7_Electrophilicity_ev | 3.6947667857142856 |
OPENEYE_Name | 2,2-dichloro-~{N}-(2-hydroxyethyl)-~{N}-[[4-(4-nitrophenoxy)phenyl]methyl]acetamide |
SMILES | c1cc(ccc1CN(C(=O)C(Cl)Cl)CCO)Oc2ccc(cc2)N(=O)=O |
Canonical_SMILES | OCCN(C(=O)C(Cl)Cl)Cc1ccc(cc1)Oc1ccc(cc1)N(=O)=O |
InChI | 1/C17H16Cl2N2O5/c18-16(19)17(23)20(9-10-22)11-12-1-5-14(6-2-12)26-15-7-3-13(4-8-15)21(24)25/h1-8,16,22H,9-11H2 |
InChI_3D | 1S/C17H16Cl2N2O5/c18-16(19)17(23)20(9-10-22)11-12-1-5-14(6-2-12)26-15-7-3-13(4-8-15)21(24)25/h1-8,16,22H,9-11H2 |
AuxInfo | 1/0/N:1,2,3,4,5,6,7,8,15,16,14,9,10,11,12,17,13,25,26,19,18,23,20,21,22,24/E:(1,2)(3,4)(5,6)(7,8)(18,19)(24,25)/CRV:21.5/rA:42nCCCCCCCCCCCCCCCCCNNOOOOOClClHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9;;s15;s13;s10;s13s14s15;d13;d18;d18;s16;s11s12;s17;s17;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.61,4.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;;-2.6071,5.2656,0;0,2.0104,0;-.866,4.2604,0;-.866,-2.5,0;0,-1,0;.866,-2.5,0;1.7321,-3,0;-1.7321,-2,0;-3.4731,5.7656,0;0,-2,0;-.866,-3.5,0;-4.3391,5.2656,0;-3.4731,6.7656,0;2.5981,-3.5,0;0,3.7604,0;-2.2321,-2.866,0;-2.5981,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0434,4.0162,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;.5,-1,0;-.5,-1,0;.616,-2.933,0;1.116,-2.067,0;1.9821,-2.567,0;1.4821,-3.433,0;-1.4821,-1.567,0;3.0311,-3.25,0; |
Duplicates | DB13512 |
mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13512.mol2 |
pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13512.pdbqt |
sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13512.sdf |