DB16218_p0 (12922) |
Formula | C26H34N8O |
MW | 474.61 |
InChIKey | YPJRHEKCFKOVRT-CYSPOYASNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 69 |
Number_Heavy_Atoms | 35 |
Number_Rings | 6 |
Number_Bonds | 74 |
Rotat_Bonds | 4 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 9 |
HB_Donor | 2 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 5 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 9 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.98 |
logP | 3.9078 |
PSA | 91.21 |
MR | 148.604 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 67.95732 |
PM7_Total_Energy_ev | -5436.22714 |
PM7_Electronic_Energy_ev | -53696.72524 |
PM7_Dipole_Debye | 8.56581 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -7.964 |
PM7_LUMO_Energy_ev | -0.715 |
PM7_COSMO_Area_square_ang | 472.79 |
PM7_COSMO_Volue_cubic_ang | 575.14 |
PM7_Electron_Affinity_ev | 0.715 |
PM7_Ionization_Energy_ev | 7.964 |
PM7_Energy_Gap_ev | 7.249 |
PM7_Global_Hardness_ev | 3.6245 |
PM7_Global_Softness_ev | 0.2759001241550559 |
PM7_Chemical_Potential_ev | -4.3395 |
PM7_Electronigativity_ev | 4.3395 |
PM7_Back_Donation_Energy_ev | -0.906125 |
PM7_Electrophilicity_ev | 2.597773520485584 |
OPENEYE_Name | 4-[[5-(4-isopropylpiperazin-1-yl)-2-pyridyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one |
SMILES | c1cc(ncc1N2CCN(CC2)C(C)C)Nc3ncc4cc5n(c4n3)C6(CCCCC6)CNC5=O |
Canonical_SMILES | CC(N1CCN(CC1)c1ccc(nc1)Nc1ncc2c(n1)n1c(c2)C(=O)NCC21CCCCC2)C |
InChI | 1/C26H34N8O/c1-18(2)32-10-12-33(13-11-32)20-6-7-22(27-16-20)30-25-28-15-19-14-21-24(35)29-17-26(8-4-3-5-9-26)34(21)23(19)31-25/h6-7,14-16,18H,3-5,8-13,17H2,1-2H3,(H,29,35)(H,27,28,30,31)/f/h29-30H |
InChI_3D | 1S/C26H34N8O/c1-18(2)32-10-12-33(13-11-32)20-6-7-22(27-16-20)30-25-28-15-19-14-21-24(35)29-17-26(8-4-3-5-9-26)34(21)23(19)31-25/h6-7,14-16,18H,3-5,8-13,17H2,1-2H3,(H,29,35)(H,27,28,30,31) |
AuxInfo | 1/1/N:24,25,13,14,15,1,2,16,17,20,21,18,19,3,4,5,22,26,6,7,8,10,9,12,11,23,27,28,31,34,29,33,32,30,35/E:(1,2)(4,5)(8,9)(10,11)(12,13)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3d4;s1d5;d3;s6;s2;;s8;;s13;s13;s14;s15;;;s18;s19;;s16s17s22;;;s24s25;s5d10;s4d11;d9s11;s8s9s23;s12s22;s7s18s19;s20s21s26;s10s11;d12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s31;s34;/rC:;-.8675,.4975,0;-5.2788,.1807,0;-3.4611,-.005,0;.8675,1.5027,0;-4.3286,.4925,0;.8675,.4975,0;-5.8689,.9879,0;-4.3316,1.4925,0;-.8675,1.5027,0;-2.5995,1.4976,0;-6.8638,1.0895,0;-4.5222,4.3325,0;-5.517,4.4341,0;-4.1128,3.4202,0;-6.1024,3.6234,0;-4.6982,2.6094,0;2.5982,.4974,0;1.7286,-1.0037,0;3.4679,-.0064,0;2.5983,-1.5076,0;-6.6878,2.8126,0;-5.693,2.711,0;5.4878,-1.0233,0;4.4852,-2.7539,0;4.9865,-1.8886,0;0,2.0104,0;-2.5966,.4976,0;-3.467,1.995,0;-5.2835,1.7987,0;-7.2732,2.0019,0;1.7328,-.0038,0;3.4722,-1.0114,0;-1.735,2.0001,0;-7.4492,.2788,0;0,-.5,0;-1.3001,.2469,0;-5.4319,-.2953,0;-3.4597,-.505,0;1.3012,1.7514,0;-4.5585,4.8312,0;-4.0374,4.4549,0;-5.9671,4.652,0;-5.3806,4.9152,0;-3.6991,3.701,0;-3.7644,3.0615,0;-6.5161,3.3426,0;-6.4508,3.982,0;-4.2481,2.3916,0;-4.8346,2.1284,0;2.2766,.8803,0;2.9198,.8802,0;1.5565,-1.4732,0;1.2365,-.9153,0;3.6387,.4635,0;3.9605,-.0921,0;2.9177,-1.8923,0;2.2756,-1.8895,0;-7.1378,3.0305,0;-6.5514,3.2937,0;5.9204,-1.2739,0;5.0551,-.7727,0;5.7384,-.5906,0;4.0526,-2.5032,0;4.9179,-3.0045,0;4.2346,-3.1865,0;5.4191,-2.1392,0;-7.7706,2.0527,0;-1.7365,2.5001,0; |
Duplicates | DB16218_p0 |
mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16218_p0.mol2 |
pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16218_p0.pdbqt |
sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16218_p0.sdf |