CHEMBL5199792_m2 (2542786) |
Formula | C20H14Cl2N3 |
MW | 367.26 |
InChIKey | RBFYOLAANLCZHQ-UHFFFAOYNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 1 |
Number_Atoms | 39 |
Number_Heavy_Atoms | 25 |
Number_Rings | 5 |
Number_Bonds | 43 |
Rotat_Bonds | 1 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 3 |
HB_Donor | 0 |
HB_Acceptor | 0 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 0 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 3 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | 6.01 |
logP | 5.9628 |
PSA | 14.27 |
MR | 105.415 |
ABS | 0.55 |
Solubility | poorly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 253.04661 |
PM7_Total_Energy_ev | -3729.91841 |
PM7_Electronic_Energy_ev | -28441.48238 |
PM7_Dipole_Debye | 2.37013 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -11.414 |
PM7_LUMO_Energy_ev | -4.681 |
PM7_COSMO_Area_square_ang | 355.25 |
PM7_COSMO_Volue_cubic_ang | 402.67 |
PM7_Electron_Affinity_ev | 4.681 |
PM7_Ionization_Energy_ev | 11.414 |
PM7_Energy_Gap_ev | 6.733 |
PM7_Global_Hardness_ev | 3.3665 |
PM7_Global_Softness_ev | 0.2970444081390168 |
PM7_Chemical_Potential_ev | -8.0475 |
PM7_Electronigativity_ev | 8.0475 |
PM7_Back_Donation_Energy_ev | -0.841625 |
PM7_Electrophilicity_ev | 9.618633038764296 |
OPENEYE_Name | 4-(2,4-dichlorophenyl)-16-methyl-6,16-diaza-4-azoniatetracyclo[7.7.0.0^{2,6}.0^{10,15}]hexadeca-1(9),2,4,7,10,12,14-heptaene |
SMILES | c1ccc2c(c1)c3c(n2C)c4c[n+](cn4cc3)c5ccc(cc5Cl)Cl |
Canonical_SMILES | Clc1ccc(c(c1)Cl)n1cn2c(c1)c1c(cc2)c2c(n1C)cccc2 |
InChI | 1/C20H14Cl2N3/c1-23-17-5-3-2-4-14(17)15-8-9-24-12-25(11-19(24)20(15)23)18-7-6-13(21)10-16(18)22/h2-12H,1H3/q+1 |
InChI_3D | 1S/C20H14Cl2N3/c1-23-17-5-3-2-4-14(17)15-8-9-24-12-25(11-19(24)20(15)23)18-7-6-13(21)10-16(18)22/h2-12H,1H3 |
AuxInfo | 1/0/N:20,1,2,3,4,6,5,18,19,7,8,9,14,10,11,15,12,13,16,17,24,25,22,21,23/CRV:25+1/rA:39nCCCCCCCCCCCCCCCCCCCCNNN+ClClHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d3;s10;d4s10;s5;s6d7;s7d13;d8;d11s16;s11;d18;;s9s16s19;s12s17s20;s8d9s13;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s20;s20;s20;/rC:-5.6578,6.4094,0;-4.8505,6.9995,0;-5.5503,5.4152,0;-3.9358,6.5955,0;-.8675,.4975,0;;.8675,1.5027,0;-1.8425,2.9944,0;-2.6473,1.5907,0;-4.6356,5.0111,0;-4.3238,4.061,0;-3.8283,5.6013,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.8212,3.1994,0;-3.3238,4.0639,0;-4.8212,3.1935,0;-4.3187,2.3289,0;-2.0674,5.3277,0;-3.3187,2.3319,0;-3.0176,5.0159,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-6.1152,6.6114,0;-4.9042,7.4966,0;-5.954,5.1201,0;-3.5321,6.8906,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.4719,3.33,0;-2.7498,1.1013,0;-5.3212,3.192,0;-4.5674,1.8952,0;-2.2233,5.8028,0;-1.9115,4.8526,0;-1.5924,5.4836,0; |
Duplicates | CHEMBL5199792_m2;CHEMBL5222554 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199792_m2.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199792_m2.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199792_m2.sdf |