CHEMBL100294 (316) |
Formula | C18H15Cl2NO |
MW | 332.23 |
InChIKey | ASLBMNKEVTVLHM-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 37 |
Number_Heavy_Atoms | 22 |
Number_Rings | 3 |
Number_Bonds | 39 |
Rotat_Bonds | 5 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 2 |
HB_Donor | 1 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 2 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 4.86 |
logP | 5.0025 |
PSA | 25.16 |
MR | 91.7648 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 14.02174 |
PM7_Total_Energy_ev | -3427.83617 |
PM7_Electronic_Energy_ev | -24259.01929 |
PM7_Dipole_Debye | 4.64916 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.821 |
PM7_LUMO_Energy_ev | -0.65 |
PM7_COSMO_Area_square_ang | 339.65 |
PM7_COSMO_Volue_cubic_ang | 381.85 |
PM7_Electron_Affinity_ev | 0.65 |
PM7_Ionization_Energy_ev | 8.821 |
PM7_Energy_Gap_ev | 8.171 |
PM7_Global_Hardness_ev | 4.0855 |
PM7_Global_Softness_ev | 0.24476808224207564 |
PM7_Chemical_Potential_ev | -4.7355 |
PM7_Electronigativity_ev | 4.7355 |
PM7_Back_Donation_Energy_ev | -1.021375 |
PM7_Electrophilicity_ev | 2.7444572573736385 |
OPENEYE_Name | [4-(4-chlorophenyl)-1-[(2-chlorophenyl)methyl]pyrrol-3-yl]methanol |
SMILES | c1ccc(c(c1)Cn2cc(c(c2)CO)c3ccc(cc3)Cl)Cl |
Canonical_SMILES | OCc1cn(cc1c1ccc(cc1)Cl)Cc1ccccc1Cl |
InChI | 1/C18H15Cl2NO/c19-16-7-5-13(6-8-16)17-11-21(10-15(17)12-22)9-14-3-1-2-4-18(14)20/h1-8,10-11,22H,9,12H2 |
InChI_3D | 1S/C18H15Cl2NO/c19-16-7-5-13(6-8-16)17-11-21(10-15(17)12-22)9-14-3-1-2-4-18(14)20/h1-8,10-11,22H,9,12H2 |
AuxInfo | 1/0/N:1,2,5,6,3,4,7,8,17,10,9,18,11,13,14,15,12,16,21,22,19,20/E:(5,6)(7,8)/rA:37nCCCCCCCCCCCCCCCCCCNOClClHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;;s3d4;d9s11;d5;d10s12;s7d8;d6s13;s13;s14;s9s10s17;s18;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s20;/rC:-.3766,5.0413,0;.4857,5.5477,0;-.1806,-1.7212,0;-1.583,-.6995,0;-.375,4.0413,0;1.3585,5.049,0;-.7726,-2.5336,0;-2.1749,-1.512,0;-.3065,.9518,0;1.3133,.9518,0;-.5888,-.8082,0;;.4977,3.5426,0;1.0015,0,0;-1.7727,-2.4331,0;1.3689,4.0439,0;.4993,2.5426,0;1.5883,-.8097,0;.5008,1.5426,0;2.1751,-1.6195,0;-2.3615,-3.2414,0;2.2372,3.5478,0;-.8107,5.2894,0;.4828,6.0477,0;.3166,-1.7734,0;-1.7851,-.2422,0;-.8073,3.79,0;1.7896,5.3022,0;-.5684,-2.9901,0;-2.6719,-1.4576,0;-.7821,1.1061,0;1.789,1.1056,0;.9993,2.5434,0;-.0007,2.5418,0;1.9932,-.5163,0;1.1834,-1.1031,0;2.6724,-1.5678,0; |
Duplicates | CHEMBL100294 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100294.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100294.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100294.sdf |