CHEMBL5199730_p0 (2542722) |
Formula | C17H21Cl2N5 |
MW | 366.29 |
InChIKey | VHXYBBWMZBKLLM-QVUQFMIFNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 45 |
Number_Heavy_Atoms | 24 |
Number_Rings | 3 |
Number_Bonds | 47 |
Rotat_Bonds | 4 |
Unbranched_Chain | 3 |
Chiral_Centers | 0 |
ONatoms | 5 |
HB_Donor | 2 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 4 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.5 |
logP | 4.9443 |
PSA | 81.06 |
MR | 103.663 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 45.38054 |
PM7_Total_Energy_ev | -3836.09496 |
PM7_Electronic_Energy_ev | -29472.51993 |
PM7_Dipole_Debye | 4.11603 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.589 |
PM7_LUMO_Energy_ev | -0.652 |
PM7_COSMO_Area_square_ang | 372.1 |
PM7_COSMO_Volue_cubic_ang | 419.84 |
PM7_Electron_Affinity_ev | 0.652 |
PM7_Ionization_Energy_ev | 8.589 |
PM7_Energy_Gap_ev | 7.937 |
PM7_Global_Hardness_ev | 3.9685 |
PM7_Global_Softness_ev | 0.25198437696862797 |
PM7_Chemical_Potential_ev | -4.6205 |
PM7_Electronigativity_ev | 4.6205 |
PM7_Back_Donation_Energy_ev | -0.992125 |
PM7_Electrophilicity_ev | 2.689809783293436 |
OPENEYE_Name | 6-[4-(2-aminoethyl)-1-piperidyl]-3-(2,3-dichlorophenyl)pyrazin-2-amine |
SMILES | c1cc(c(c(c1)Cl)Cl)c2c(nc(cn2)N3CCC(CC3)CCN)N |
Canonical_SMILES | NCCC1CCN(CC1)c1cnc(c(n1)N)c1cccc(c1Cl)Cl |
InChI | 1/C17H21Cl2N5/c18-13-3-1-2-12(15(13)19)16-17(21)23-14(10-22-16)24-8-5-11(4-7-20)6-9-24/h1-3,10-11H,4-9,20H2,(H2,21,23)/f/h21H2 |
InChI_3D | 1S/C17H21Cl2N5/c18-13-3-1-2-12(15(13)19)16-17(21)23-14(10-22-16)24-8-5-11(4-7-20)6-9-24/h1-3,10-11H,4-9,20H2,(H2,21,23) |
AuxInfo | 1/1/N:1,2,3,16,11,12,17,13,14,4,15,5,6,9,7,8,10,23,24,22,21,18,19,20/E:(5,6)(8,9)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCNNNNNClClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d5s6;s5;d4;s8;;;s11;s12;s11s12;s15;s16;s4d8;s9d10;s9s13s14;s10;s17;s6;s7;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s21;s21;s22;s22;/rC:4.3353,-.4984,0;3.4699,.0028,0;4.3397,-1.4984,0;;2.6001,-.5012,0;3.47,-2.0024,0;2.5958,-1.5063,0;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7483,3.0078,0;-2.6114,1.5027,0;-.8763,2.5077,0;-1.7395,1.0026,0;-2.6114,2.5028,0;-4.3342,2.1956,0;-5.3187,2.02,0;.8674,-.4976,0;.8674,1.5126,0;-.8675,1.5026,0;3.2529,1.8757,0;-6.3032,1.8445,0;3.4745,-3.0024,0;1.7305,-2.0077,0;4.7679,-.2477,0;3.4698,.5028,0;4.7735,-1.7471,0;-.4327,-.2506,0;-2.0715,3.3893,0;-1.4284,3.392,0;-2.7815,1.0326,0;-3.1039,1.5891,0;-.7076,2.9784,0;-.3833,2.4242,0;-1.4185,.6193,0;-2.0605,.6193,0;-2.7842,2.9719,0;-4.422,2.6878,0;-4.2465,1.7033,0;-5.4065,2.5123,0;-5.2309,1.5278,0;3.2543,2.3757,0;3.6852,1.6245,0;-6.6253,2.2269,0;-6.4733,1.3743,0; |
Duplicates | CHEMBL5199730_p0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199730_p0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199730_p0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199730_p0.sdf |