CHEMBL100278 (298) |
Formula | C12H7ClF3NO3 |
MW | 305.64 |
InChIKey | XEWPIUVFTRLGMQ-HCKMINDGNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 27 |
Number_Heavy_Atoms | 20 |
Number_Rings | 2 |
Number_Bonds | 28 |
Rotat_Bonds | 2 |
Unbranched_Chain | 4 |
Chiral_Centers | 1 |
ONatoms | 4 |
HB_Donor | 2 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 4 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.45 |
logP | 2.7934 |
PSA | 58.56 |
MR | 66.8445 |
ABS | 0.55 |
Solubility | insoluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -195.04592 |
PM7_Total_Energy_ev | -4303.36944 |
PM7_Electronic_Energy_ev | -25310.04785 |
PM7_Dipole_Debye | 3.36584 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.56 |
PM7_LUMO_Energy_ev | -1.101 |
PM7_COSMO_Area_square_ang | 275.73 |
PM7_COSMO_Volue_cubic_ang | 302.29 |
PM7_Electron_Affinity_ev | 1.101 |
PM7_Ionization_Energy_ev | 9.56 |
PM7_Energy_Gap_ev | 8.459 |
PM7_Global_Hardness_ev | 4.2295 |
PM7_Global_Softness_ev | 0.23643456673365645 |
PM7_Chemical_Potential_ev | -5.3305 |
PM7_Electronigativity_ev | 5.3305 |
PM7_Back_Donation_Energy_ev | -1.057375 |
PM7_Electrophilicity_ev | 3.3590531091145523 |
OPENEYE_Name | (4~{S})-6-chloro-4-(3-hydroxyprop-1-ynyl)-4-(trifluoromethyl)-1~{H}-3,1-benzoxazin-2-one |
SMILES | C(#CCO)C1(c2cc(ccc2NC(=O)O1)Cl)C(F)(F)F |
Canonical_SMILES | OCC#C[C@@]1(OC(=O)Nc2c1cc(Cl)cc2)C(F)(F)F |
InChI | 1/C12H7ClF3NO3/c13-7-2-3-9-8(6-7)11(4-1-5-18,12(14,15)16)20-10(19)17-9/h2-3,6,18H,5H2,(H,17,19)/f/h17H |
InChI_3D | 1S/C12H7ClF3NO3/c13-7-2-3-9-8(6-7)11(4-1-5-18,12(14,15)16)20-10(19)17-9/h2-3,6,18H,5H2,(H,17,19)/t11-/m0/s1 |
AuxInfo | 1/1/N:2,4,3,1,11,5,8,6,7,9,10,12,20,17,18,19,13,16,14,15/E:(14,15,16)/F:m/E:m/rA:27cCCCCCCCCCCCCNOOOFFFClHHHHHHH/rB:t1;;d3;;s5;s3d6;s4d5;;s1s6;s2;s10;s7s9;d9;s9s10;s11;s12;s12;s12;s8;s3;s4;s5;s11;s11;s13;s16;/rC:1.9555,1.2703,0;1.3097,2.0338,0;.8679,-1.5033,0;0,-1.0056,0;.8679,.5079,0;1.7358,0,0;1.7371,-1.0056,0;;3.4748,-1.0033,0;2.6012,.5067,0;.664,2.7974,0;3.7239,1.8491,0;2.6038,-1.5045,0;4.3408,-1.5034,0;3.4735,.0023,0;.0183,3.561,0;2.9569,2.4906,0;4.491,1.2075,0;4.3655,2.6161,0;-.8675,.4975,0;.8677,-2.0033,0;-.4326,-1.2562,0;.8679,1.0079,0;.2822,2.4745,0;1.0458,3.1203,0;2.6038,-2.0045,0;-.4738,3.4723,0; |
Duplicates | CHEMBL100278 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100278.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100278.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100278.sdf |