CHEMBL100344 (368) |
Formula | C15H14ClNO3 |
MW | 291.73 |
InChIKey | MSFCQLQAPPROAG-HCKMINDGNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 34 |
Number_Heavy_Atoms | 20 |
Number_Rings | 3 |
Number_Bonds | 36 |
Rotat_Bonds | 3 |
Unbranched_Chain | 5 |
Chiral_Centers | 1 |
ONatoms | 4 |
HB_Donor | 1 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 4 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.23 |
logP | 3.2952 |
PSA | 47.56 |
MR | 78.8837 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -19.60971 |
PM7_Total_Energy_ev | -3367.77956 |
PM7_Electronic_Energy_ev | -22765.34507 |
PM7_Dipole_Debye | 2.10247 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.265 |
PM7_LUMO_Energy_ev | -0.695 |
PM7_COSMO_Area_square_ang | 307.62 |
PM7_COSMO_Volue_cubic_ang | 336.07 |
PM7_Electron_Affinity_ev | 0.695 |
PM7_Ionization_Energy_ev | 9.265 |
PM7_Energy_Gap_ev | 8.57 |
PM7_Global_Hardness_ev | 4.285 |
PM7_Global_Softness_ev | 0.23337222870478413 |
PM7_Chemical_Potential_ev | -4.98 |
PM7_Electronigativity_ev | 4.98 |
PM7_Back_Donation_Energy_ev | -1.07125 |
PM7_Electrophilicity_ev | 2.8938623103850643 |
OPENEYE_Name | (4~{S})-6-chloro-4-cyclopropyl-4-(3-methoxyprop-1-ynyl)-1~{H}-3,1-benzoxazin-2-one |
SMILES | C(#CCOC)C1(c2cc(ccc2NC(=O)O1)Cl)C3CC3 |
Canonical_SMILES | COCC#C[C@@]1(OC(=O)Nc2c1cc(Cl)cc2)C1CC1 |
InChI | 1/C15H14ClNO3/c1-19-8-2-7-15(10-3-4-10)12-9-11(16)5-6-13(12)17-14(18)20-15/h5-6,9-10H,3-4,8H2,1H3,(H,17,18)/f/h17H |
InChI_3D | 1S/C15H14ClNO3/c1-19-8-2-7-15(10-3-4-10)12-9-11(16)5-6-13(12)17-14(18)20-15/h5-6,9-10H,3-4,8H2,1H3,(H,17,18)/t15-/m1/s1 |
AuxInfo | 1/1/N:14,2,10,11,4,3,1,15,5,12,8,6,7,9,13,20,16,17,19,18/E:(3,4)/F:m/E:m/rA:34cCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHH/rB:t1;;d3;;s5;s3d6;s4d5;;;s10;s10s11;s1s6s12;;s2;s7s9;d9;s9s13;s14s15;s8;s3;s4;s5;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;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;4.5928,1.3501,0;4.5915,2.3501,0;3.7239,1.8491,0;2.6012,.5067,0;-.6274,4.3245,0;.664,2.7974,0;2.6038,-1.5045,0;4.3408,-1.5034,0;3.4735,.0023,0;.0183,3.561,0;-.8675,.4975,0;.8677,-2.0033,0;-.4326,-1.2562,0;.8679,1.0079,0;5.0853,1.2641,0;4.4227,.8799,0;4.4203,2.8199,0;5.0839,2.4374,0;3.4022,2.2318,0;-.2456,4.6474,0;-1.0092,4.0017,0;-.9503,4.7063,0;1.0458,3.1203,0;.2822,2.4745,0;2.6038,-2.0045,0; |
Duplicates | CHEMBL100344 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100344.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100344.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100344.sdf |