DB16189_p7_t0 (12899) |
Formula | C18H21Cl2N6O2 |
MW | 424.31 |
InChIKey | DEGSGBKTODESHH-CNQGAZKMNA-O |
Entry_Date | 2023-09-01 |
Net_Charge | 1 |
Number_Atoms | 49 |
Number_Heavy_Atoms | 28 |
Number_Rings | 4 |
Number_Bonds | 52 |
Rotat_Bonds | 6 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 8 |
HB_Donor | 3 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 3 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 3 |
Lipinski_HB_Acceptors | 8 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.78 |
logP | 2.5958 |
PSA | 89.27 |
MR | 114.003 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 146.8412 |
PM7_Total_Energy_ev | -4728.15459 |
PM7_Electronic_Energy_ev | -38086.07166 |
PM7_Dipole_Debye | 20.72041 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -11.742 |
PM7_LUMO_Energy_ev | -3.528 |
PM7_COSMO_Area_square_ang | 403.87 |
PM7_COSMO_Volue_cubic_ang | 463.23 |
PM7_Electron_Affinity_ev | 3.528 |
PM7_Ionization_Energy_ev | 11.742 |
PM7_Energy_Gap_ev | 8.214 |
PM7_Global_Hardness_ev | 4.107 |
PM7_Global_Softness_ev | 0.24348672997321646 |
PM7_Chemical_Potential_ev | -7.635 |
PM7_Electronigativity_ev | 7.635 |
PM7_Back_Donation_Energy_ev | -1.02675 |
PM7_Electrophilicity_ev | 7.0968133674214755 |
OPENEYE_Name | 2-[(3,4-dichlorophenyl)methylamino]-7-(2-morpholin-4-ium-4-ylethyl)-3~{H}-purin-6-one |
SMILES | c1cc(c(cc1CNc2nc(=O)c3c([nH]2)ncn3CC[NH+]4CCOCC4)Cl)Cl |
Canonical_SMILES | Clc1ccc(cc1Cl)CNc1nc(=O)c2c([nH]1)ncn2CC[NH+]1CCOCC1 |
InChI | 1/C18H20Cl2N6O2/c19-13-2-1-12(9-14(13)20)10-21-18-23-16-15(17(27)24-18)26(11-22-16)4-3-25-5-7-28-8-6-25/h1-2,9,11H,3-8,10H2,(H2,21,23,24,27)/p+1/fC18H21Cl2N6O2/h21,23,25H/q+1 |
InChI_3D | 1S/C18H20Cl2N6O2/c19-13-2-1-12(9-14(13)20)10-21-18-23-16-15(17(27)24-18)26(11-22-16)4-3-25-5-7-28-8-6-25/h1-2,9,11H,3-8,10H2,(H2,21,23,24,27)/p+1 |
AuxInfo | 1/1/N:1,2,18,17,12,13,14,15,3,16,4,5,6,7,8,9,10,11,27,28,24,19,22,20,23,21,25,26/E:(5,6)(7,8)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCNNNNN+NOOClClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s2;s3d6;;d8;s8;;;;s12;s13;s5;;s17;d4s9;s10d11;s4s8s17;s9s11;s12s13s18;s11s16;d10;s14s15;s6;s7;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s22;s24;s23;/rC:-.8645,-4.515,0;-.8587,-5.515,0;-2.5996,-4.52,0;2.4178,-1.0115,0;-1.7305,-4.0149,0;-1.7278,-6.0201,0;-2.6027,-5.5251,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.946,4.3688,0;3.8668,2.8983,0;3.798,4.9023,0;4.7187,3.4318,0;-1.7319,-3.0149,0;2.1349,.7541,0;2.4439,1.7052,0;1.8258,-1.8263,0;-.868,-.5079,0;1.8258,-.1969,0;0,-2.0116,0;2.9847,3.3695,0;-1.7333,-2.0149,0;0,1,0;4.6887,4.4365,0;-1.722,-7.0201,0;-3.4673,-6.0276,0;-.4322,-4.2637,0;-.4247,-5.7631,0;-3.0326,-4.27,0;2.9178,-1.0115,0;2.4572,4.2634,0;2.7578,4.832,0;4.2013,2.5267,0;3.5586,2.5046,0;3.4623,5.2729,0;4.1039,5.2978,0;5.2081,3.5343,0;4.9056,2.968,0;-2.2319,-3.0156,0;-1.2319,-3.0142,0;2.6104,.5996,0;1.6593,.9087,0;1.9684,1.8597,0;2.9194,1.5507,0;-.0003,-2.5116,0;-2.1667,-1.7655,0;2.4895,3.4382,0; |
Duplicates | DB16189_p7_t0 |
mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16189_p7_t0.mol2 |
pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16189_p7_t0.pdbqt |
sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16189_p7_t0.sdf |