CHEMBL5199799_p0_t0 (2542792) |
Formula | C28H24Cl2N12 |
MW | 599.48 |
InChIKey | SOXGCTBTQXEGEX-PAMZXFOENA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 66 |
Number_Heavy_Atoms | 42 |
Number_Rings | 7 |
Number_Bonds | 72 |
Rotat_Bonds | 8 |
Unbranched_Chain | 3 |
Chiral_Centers | 0 |
ONatoms | 12 |
HB_Donor | 4 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 4 |
OpenEye_HB_Acceptors | 6 |
Lipinski_HB_Donors | 4 |
Lipinski_HB_Acceptors | 12 |
Lipinski_Violations | 3 |
XLogP3 | 0 |
XLogP | 5.64 |
logP | 3.6988 |
PSA | 132.16 |
MR | 179.809 |
ABS | 0.17 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 299.43178 |
PM7_Total_Energy_ev | -6524.78743 |
PM7_Electronic_Energy_ev | -63570.38595 |
PM7_Dipole_Debye | 11.29211 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.459 |
PM7_LUMO_Energy_ev | -1.351 |
PM7_COSMO_Area_square_ang | 568.28 |
PM7_COSMO_Volue_cubic_ang | 654.74 |
PM7_Electron_Affinity_ev | 1.351 |
PM7_Ionization_Energy_ev | 8.459 |
PM7_Energy_Gap_ev | 7.108 |
PM7_Global_Hardness_ev | 3.554 |
PM7_Global_Softness_ev | 0.28137310073157007 |
PM7_Chemical_Potential_ev | -4.905 |
PM7_Electronigativity_ev | 4.905 |
PM7_Back_Donation_Energy_ev | -0.8885 |
PM7_Electrophilicity_ev | 3.384781232414181 |
OPENEYE_Name | ~{N}-[(~{E})-[4,11-bis(4-chlorophenyl)-12-[(~{E})-(4,5-dihydro-1~{H}-imidazol-2-ylhydrazono)methyl]-1,3,6,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-2,4,7,9,11-pentaen-5-yl]methyleneamino]-4,5-dihydro-1~{H}-imidazol-2-amine |
SMILES | c1cc(ccc1c2c(n3c(n2)ccn4c3nc(c4C=NNC5=NCCN5)c6ccc(cc6)Cl)C=NNC7=NCCN7)Cl |
Canonical_SMILES | Clc1ccc(cc1)c1nc2n(c1/C=N/NC1=NCCN1)ccc1n2c(/C=N/NC2=NCCN2)c(n1)c1ccc(cc1)Cl |
InChI | 1/C28H24Cl2N12/c29-19-5-1-17(2-6-19)24-21(15-35-39-26-31-10-11-32-26)41-14-9-23-37-25(18-3-7-20(30)8-4-18)22(42(23)28(41)38-24)16-36-40-27-33-12-13-34-27/h1-9,14-16H,10-13H2,(H2,31,32,39)(H2,33,34,40)/f/h31,33,39-40H |
InChI_3D | 1S/C28H24Cl2N12/c29-19-5-1-17(2-6-19)24-21(15-35-39-26-31-10-11-32-26)41-14-9-23-37-25(18-3-7-20(30)8-4-18)22(42(23)28(41)38-24)16-36-40-27-33-12-13-34-27/h1-9,14-16H,10-13H2,(H2,31,32,39)(H2,33,34,40)/b35-15+,36-16+ |
AuxInfo | 1/1/N:3,4,1,2,7,8,5,6,19,26,28,25,27,20,24,23,10,9,12,11,16,15,17,14,13,22,21,18,42,41,32,38,31,37,34,33,29,30,40,39,36,35/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(31,32)(33,34)/F:3,4,1,2,7,8,5,6,19,28,26,27,25,20,24,23,10,9,12,11,16,15,17,14,13,22,21,18,42,41,38,32,37,31,34,33,29,30,40,39,36,35/E:(1,2)(3,4)(5,6)(7,8)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;d13;d14;;;s17;d19;;;s15;s16;;;s25;s26;s13d17;s14d18;d21s25;d22s26;w23;w24;s15s17s18;s16s18s20;s21s27;s22s28;s21s33;s22s34;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s19;s20;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s37;s38;s39;s40;/rC:-.8559,-1.5042,0;-1.7306,-.0058,0;5.916,-.0022,0;5.0485,-1.5047,0;-1.724,-2.011,0;-2.5987,-.5126,0;6.7866,-.5047,0;5.9191,-2.0073,0;-.8636,-.5042,0;5.0514,-.5047,0;-2.5998,-1.5178,0;6.7925,-1.5099,0;;4.1854,-.0047,0;.9156,-.4022,0;4.0799,.9981,0;1.077,1.2078,0;2.5895,.3345,0;1.584,2.0818,0;2.5923,2.0818,0;1.5537,-3.3336,0;5.1503,4.2927,0;1.1283,-1.3793,0;4.823,1.6672,0;.0751,-4.0001,0;4.339,5.697,0;.7489,-4.739,0;5.3175,5.9036,0;.0999,.9951,0;3.2641,-.4148,0;.5727,-3.131,0;4.2357,4.7009,0;2.0808,-1.6837,0;4.6151,2.6454,0;1.5812,.3442,0;3.0937,1.2078,0;1.6626,-4.3321,0;5.8217,5.0398,0;2.2935,-2.6608,0;5.3582,3.3145,0;-3.4634,-2.0219,0;7.6585,-2.0099,0;-.4213,-1.7514,0;-1.7323,.4942,0;5.9153,.4978,0;4.6152,-1.7541,0;-1.7201,-2.5109,0;-3.0322,-.2634,0;7.2188,-.2535,0;5.9176,-2.5073,0;1.3344,2.5151,0;2.8429,2.5145,0;.7584,-1.7157,0;5.2986,1.5127,0;-.3307,-3.708,0;-.2575,-4.3734,0;3.839,5.6968,0;4.287,6.1943,0;.3456,-5.0346,0;.9998,-5.1715,0;5.1626,6.379,0;5.7737,6.1082,0;2.0961,-4.5812,0;6.3191,4.9889,0;2.7698,-2.813,0;5.8338,3.16,0; |
Duplicates | CHEMBL5199799_p0_t0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199799_p0_t0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199799_p0_t0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199799_p0_t0.sdf |