CompChem-Database: details for selected entry

DB00262 (215)

FormulaC5H9Cl2N3O2
MW214.05
InChIKeyDLGOEMSEDOSKAD-FZOZFQFYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms21
Number_Heavy_Atoms12
Number_Rings0
Number_Bonds20
Rotat_Bonds6
Unbranched_Chain4
Chiral_Centers0
ONatoms5
HB_Donor1
HB_Acceptor2
OpenEye_HB_Donors1
OpenEye_HB_Acceptors3
Lipinski_HB_Donors1
Lipinski_HB_Acceptors5
Lipinski_Violations0
XLogP30
XLogP0.81
logP1.5479
PSA61.77
MR46.7657
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-51.21304
PM7_Total_Energy_ev-2417.2992
PM7_Electronic_Energy_ev-12139.922
PM7_Dipole_Debye2.96603
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.256
PM7_LUMO_Energy_ev-1.496
PM7_COSMO_Area_square_ang222.14
PM7_COSMO_Volue_cubic_ang230.66
PM7_Electron_Affinity_ev1.496
PM7_Ionization_Energy_ev10.256
PM7_Energy_Gap_ev8.76
PM7_Global_Hardness_ev4.38
PM7_Global_Softness_ev0.228310502283105
PM7_Chemical_Potential_ev-5.876
PM7_Electronigativity_ev5.876
PM7_Back_Donation_Energy_ev-1.095
PM7_Electrophilicity_ev3.941481278538813
OPENEYE_Name1,3-bis(2-chloroethyl)-1-nitroso-urea
SMILESC(=O)(NCCCl)N(CCCl)N=O
Canonical_SMILESClCCNC(=O)N(CCCl)N=O
InChI1/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)/f/h8H
InChI_3D1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)
AuxInfo1/1/N:4,5,2,3,1,11,12,7,6,8,9,10/F:m/rA:21nCCCCCNNNOOClClHHHHHHHHH/rB:;;s2;s3;;s1s2;s1s3s6;d1;d6;s4;s5;s2;s2;s3;s3;s4;s4;s5;s5;s7;/rC:;0,-1.7321,0;-1.5,.866,0;.5,-2.5981,0;-2.5,.866,0;0,1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;-.5,2.5981,0;1,-3.4641,0;-3.5,.866,0;-.433,-1.9821,0;.433,-1.4821,0;-1.5,1.366,0;-1.5,.366,0;.933,-2.3481,0;.067,-2.8481,0;-2.5,.366,0;-2.5,1.366,0;-1,-.866,0;
DuplicatesDB00262
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00262.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00262.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00262.sdf