CHEMBL5199942_p7 (2542937) |
Formula | C21H28N7 |
MW | 378.5 |
InChIKey | JNUDAPQWPZBKLD-PXJVYRLLNA-O |
Entry_Date | 2023-10-01 |
Net_Charge | 1 |
Number_Atoms | 56 |
Number_Heavy_Atoms | 28 |
Number_Rings | 5 |
Number_Bonds | 60 |
Rotat_Bonds | 3 |
Unbranched_Chain | 1 |
Chiral_Centers | 1 |
ONatoms | 7 |
HB_Donor | 2 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 3 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 7 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.54 |
logP | 3.4813 |
PSA | 77.55 |
MR | 123.697 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 259.13094 |
PM7_Total_Energy_ev | -4252.63956 |
PM7_Electronic_Energy_ev | -36587.39926 |
PM7_Dipole_Debye | 28.42458 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.739 |
PM7_LUMO_Energy_ev | -3.692 |
PM7_COSMO_Area_square_ang | 407.69 |
PM7_COSMO_Volue_cubic_ang | 460.61 |
PM7_Electron_Affinity_ev | 3.692 |
PM7_Ionization_Energy_ev | 9.739 |
PM7_Energy_Gap_ev | 6.047 |
PM7_Global_Hardness_ev | 3.0235 |
PM7_Global_Softness_ev | 0.330742516950554 |
PM7_Chemical_Potential_ev | -6.7155 |
PM7_Electronigativity_ev | 6.7155 |
PM7_Back_Donation_Energy_ev | -0.755875 |
PM7_Electrophilicity_ev | 7.457903133785348 |
OPENEYE_Name | 3-[6-[(1~{R},3~{R})-3-methylpiperazin-4-ium-1-yl]-3-pyridyl]-5-(1-piperidyl)-1~{H}-pyrazolo[3,4-c]pyridine |
SMILES | c1cc(ncc1c2c3cc(ncc3[nH]n2)N4CCCCC4)N5CC[NH2+]C(C5)C |
Canonical_SMILES | C[C@H]1[NH2+]CCN(C1)c1ccc(cn1)c1n[nH]c2c1cc(nc2)N1CCCCC1 |
InChI | 1/C21H27N7/c1-15-14-28(10-7-22-15)19-6-5-16(12-23-19)21-17-11-20(24-13-18(17)25-26-21)27-8-3-2-4-9-27/h5-6,11-13,15,22H,2-4,7-10,14H2,1H3,(H,25,26)/p+1/fC21H28N7/h22,25H/q+1 |
InChI_3D | 1S/C21H27N7/c1-15-14-28(10-7-22-15)19-6-5-16(12-23-19)21-17-11-20(24-13-18(17)25-26-21)27-8-3-2-4-9-27/h5-6,11-13,15,22H,2-4,7-10,14H2,1H3,(H,25,26)/p+1/t15-/m1/s1 |
AuxInfo | 1/1/N:21,12,13,14,1,2,17,15,16,18,3,4,5,19,20,7,6,8,10,11,9,26,22,23,25,24,28,27/E:(3,4)(8,9)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCNNNNN+NNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1d4;d5s6;s6s7;s2;s3;;s12;s12;s13;s14;;s17;;s19;s20;s4d10;s5d11;d9;s8s24;s17s20;s10s18s19;s11s15s16;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s25;s26;s26;/rC:4.2125,2.1846,0;4.5257,3.1344,0;.868,.5079,0;2.5631,2.7233,0;.868,-1.5037,0;1.736,0,0;3.2346,1.9753,0;1.736,-1.0071,0;2.6938,.311,0;3.8542,3.8824,0;;-2.6115,1.4976,0;-1.7483,2.0026,0;-2.6114,.4976,0;-.8763,1.5026,0;-1.7395,-.0025,0;5.4619,5.9874,0;5.1471,5.0329,0;3.4996,5.5763,0;3.8144,6.5308,0;2.082,6.7787,0;2.8695,3.6806,0;0,-1.0058,0;3.2858,-.5036,0;2.6938,-1.3184,0;4.7971,6.7411,0;4.1675,4.832,0;-.8675,.4975,0;4.5465,1.8126,0;5.0151,3.2369,0;.868,1.0079,0;2.0742,2.6187,0;.8677,-2.0037,0;-3.1037,1.4098,0;-2.7843,1.9668,0;-2.0716,2.3841,0;-1.4284,2.3869,0;-2.7815,.0274,0;-3.1039,.5839,0;-.7076,1.9733,0;-.3833,1.4191,0;-1.4185,-.3858,0;-2.0605,-.3858,0;5.9019,5.7499,0;5.773,6.3789,0;5.1614,4.5331,0;5.6418,4.9607,0;3.0589,5.8126,0;3.1907,5.1831,0;3.7972,7.0305,0;2.1529,7.2737,0;2.0112,6.2838,0;1.5871,6.8495,0;2.8483,-1.7939,0;5.2228,7.0033,0;4.611,7.2051,0; |
Duplicates | CHEMBL5199942_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199942_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199942_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199942_p7.sdf |