CompChem-Database: details for selected entry

ChEBI2394 (576)

FormulaC14H20ClNO2
MW269.77
InChIKeyVTNQPKFIQCLBDU-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms38
Number_Heavy_Atoms18
Number_Rings1
Number_Bonds38
Rotat_Bonds7
Unbranched_Chain4
Chiral_Centers0
ONatoms3
HB_Donor0
HB_Acceptor1
OpenEye_HB_Donors0
OpenEye_HB_Acceptors2
Lipinski_HB_Donors0
Lipinski_HB_Acceptors3
Lipinski_Violations0
XLogP30
XLogP3.36
logP3.1232
PSA29.54
MR75.89
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-90.82243
PM7_Total_Energy_ev-3033.62935
PM7_Electronic_Energy_ev-21859.84164
PM7_Dipole_Debye5.03135
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.669
PM7_LUMO_Energy_ev-0.204
PM7_COSMO_Area_square_ang292.02
PM7_COSMO_Volue_cubic_ang342.72
PM7_Electron_Affinity_ev0.204
PM7_Ionization_Energy_ev9.669
PM7_Energy_Gap_ev9.465
PM7_Global_Hardness_ev4.7325
PM7_Global_Softness_ev0.21130480718436345
PM7_Chemical_Potential_ev-4.9365
PM7_Electronigativity_ev4.9365
PM7_Back_Donation_Energy_ev-1.183125
PM7_Electrophilicity_ev2.574646830427892
OPENEYE_Name2-chloro-~{N}-(ethoxymethyl)-~{N}-(2-ethyl-6-methyl-phenyl)acetamide
SMILESc1cc(c(c(c1)CC)N(C(=O)CCl)COCC)C
Canonical_SMILESCCOCN(c1c(C)cccc1CC)C(=O)CCl
InChI1/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3
InChI_3D1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3
AuxInfo1/0/N:9,10,8,11,13,1,2,3,12,14,4,5,7,6,18,15,16,17/rA:38nCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s4;;;s5s9;s7;s10;;s6s7s14;d7;s13s14;s12;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,4.2604,0;-1.735,2.0001,0;2.6025,2.4976,0;-3.4641,5.7604,0;1.735,2.0001,0;.866,5.2604,0;-2.5981,5.2604,0;-.866,4.2604,0;0,3.7604,0;1.7321,3.7604,0;-1.7321,4.7604,0;.866,6.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;-3.7141,5.3274,0;-3.2141,6.1934,0;-3.8971,6.0104,0;1.4863,2.4339,0;1.9837,1.5664,0;.366,5.2604,0;1.366,5.2604,0;-2.3481,5.6934,0;-2.8481,4.8274,0;-1.116,3.8274,0;-.616,4.6934,0;
DuplicatesChEBI2394
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2394.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2394.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2394.sdf