CompChem-Database: details for selected entry

DB13512 (11275)

FormulaC17H16Cl2N2O5
MW399.23
InChIKeyODCUSWJXZDHLKV-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms42
Number_Heavy_Atoms26
Number_Rings2
Number_Bonds43
Rotat_Bonds9
Unbranched_Chain3
Chiral_Centers0
ONatoms7
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors1
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors7
Lipinski_Violations0
XLogP30
XLogP3.06
logP4.0349
PSA95.59
MR99.8238
ABS0.55
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-87.47191
PM7_Total_Energy_ev-4683.04412
PM7_Electronic_Energy_ev-33617.07732
PM7_Dipole_Debye8.7022
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.771
PM7_LUMO_Energy_ev-1.371
PM7_COSMO_Area_square_ang383.93
PM7_COSMO_Volue_cubic_ang438.41
PM7_Electron_Affinity_ev1.371
PM7_Ionization_Energy_ev9.771
PM7_Energy_Gap_ev8.4
PM7_Global_Hardness_ev4.2
PM7_Global_Softness_ev0.23809523809523808
PM7_Chemical_Potential_ev-5.571
PM7_Electronigativity_ev5.571
PM7_Back_Donation_Energy_ev-1.05
PM7_Electrophilicity_ev3.6947667857142856
OPENEYE_Name2,2-dichloro-~{N}-(2-hydroxyethyl)-~{N}-[[4-(4-nitrophenoxy)phenyl]methyl]acetamide
SMILESc1cc(ccc1CN(C(=O)C(Cl)Cl)CCO)Oc2ccc(cc2)N(=O)=O
Canonical_SMILESOCCN(C(=O)C(Cl)Cl)Cc1ccc(cc1)Oc1ccc(cc1)N(=O)=O
InChI1/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_3D1S/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
AuxInfo1/0/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;
DuplicatesDB13512
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