ChEBI2394 (576) |
Formula | C14H20ClNO2 |
MW | 269.77 |
InChIKey | VTNQPKFIQCLBDU-UHFFFAOYNA-N |
Entry_Date | 2023-11-01 |
Net_Charge | 0 |
Number_Atoms | 38 |
Number_Heavy_Atoms | 18 |
Number_Rings | 1 |
Number_Bonds | 38 |
Rotat_Bonds | 7 |
Unbranched_Chain | 4 |
Chiral_Centers | 0 |
ONatoms | 3 |
HB_Donor | 0 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 3 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.36 |
logP | 3.1232 |
PSA | 29.54 |
MR | 75.89 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -90.82243 |
PM7_Total_Energy_ev | -3033.62935 |
PM7_Electronic_Energy_ev | -21859.84164 |
PM7_Dipole_Debye | 5.03135 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.669 |
PM7_LUMO_Energy_ev | -0.204 |
PM7_COSMO_Area_square_ang | 292.02 |
PM7_COSMO_Volue_cubic_ang | 342.72 |
PM7_Electron_Affinity_ev | 0.204 |
PM7_Ionization_Energy_ev | 9.669 |
PM7_Energy_Gap_ev | 9.465 |
PM7_Global_Hardness_ev | 4.7325 |
PM7_Global_Softness_ev | 0.21130480718436345 |
PM7_Chemical_Potential_ev | -4.9365 |
PM7_Electronigativity_ev | 4.9365 |
PM7_Back_Donation_Energy_ev | -1.183125 |
PM7_Electrophilicity_ev | 2.574646830427892 |
OPENEYE_Name | 2-chloro-~{N}-(ethoxymethyl)-~{N}-(2-ethyl-6-methyl-phenyl)acetamide |
SMILES | c1cc(c(c(c1)CC)N(C(=O)CCl)COCC)C |
Canonical_SMILES | CCOCN(c1c(C)cccc1CC)C(=O)CCl |
InChI | 1/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_3D | 1S/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 |
AuxInfo | 1/0/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; |
Duplicates | ChEBI2394 |
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 |