ChEBI3223_p0 (1126) |
Formula | C21H31N5O2 |
MW | 385.51 |
InChIKey | QWCRAEMEVRGPNT-UHFFFAOYNA-N |
Entry_Date | 2023-11-01 |
Net_Charge | 0 |
Number_Atoms | 59 |
Number_Heavy_Atoms | 28 |
Number_Rings | 4 |
Number_Bonds | 62 |
Rotat_Bonds | 6 |
Unbranched_Chain | 4 |
Chiral_Centers | 0 |
ONatoms | 7 |
HB_Donor | 0 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 5 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 7 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.51 |
logP | 2.029 |
PSA | 69.64 |
MR | 118.699 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -55.01752 |
PM7_Total_Energy_ev | -4520.16263 |
PM7_Electronic_Energy_ev | -37757.13852 |
PM7_Dipole_Debye | 4.09024 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.636 |
PM7_LUMO_Energy_ev | -0.079 |
PM7_COSMO_Area_square_ang | 420.61 |
PM7_COSMO_Volue_cubic_ang | 480.71 |
PM7_Electron_Affinity_ev | 0.079 |
PM7_Ionization_Energy_ev | 8.636 |
PM7_Energy_Gap_ev | 8.557 |
PM7_Global_Hardness_ev | 4.2785 |
PM7_Global_Softness_ev | 0.23372677340189318 |
PM7_Chemical_Potential_ev | -4.3575 |
PM7_Electronigativity_ev | 4.3575 |
PM7_Back_Donation_Energy_ev | -1.069625 |
PM7_Electrophilicity_ev | 2.2189793443964008 |
OPENEYE_Name | 8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione |
SMILES | c1cnc(nc1)N2CCN(CC2)CCCCN3C(=O)CC4(CC3=O)CCCC4 |
Canonical_SMILES | O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1ncccn1 |
InChI | 1/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2 |
InChI_3D | 1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2 |
AuxInfo | 1/0/N:9,10,19,18,1,11,12,2,3,21,20,15,16,13,14,7,8,5,6,4,17,22,23,26,24,25,27,28/E:(1,2)(6,7)(8,9)(12,13)(14,15)(16,17)(18,19)(22,23)(27,28)/rA:59nCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s5;s6;;s9;s9;s10;;;s13;s14;s7s8s11s12;;s18;s18;s19;s2d4;d3s4;s4s13s14;s5s6s20;s15s16s21;d5;d6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s21;s21;/rC:-10.0151,-.0228,0;-9.5163,.8498,0;-9.509,-.8853,0;-8.0102,-.0112,0;.5073,-.869,0;.5073,.8746,0;1.5163,-.869,0;1.5163,.8746,0;3.575,-.5016,0;3.57,.5074,0;2.617,-.8182,0;2.6088,.8144,0;-6.5138,.8583,0;-6.5114,-.8765,0;-5.5087,.8597,0;-5.5063,-.8751,0;2.0197,-.0049,0;-2,-.0028,0;-3,-.0042,0;-1,-.0014,0;-4,-.0056,0;-8.5114,.8599,0;-8.509,-.8838,0;-7.0102,-.0098,0;;-5,-.007,0;.0094,-1.7362,0;.0082,1.7411,0;-10.5151,-.0257,0;-9.7694,1.281,0;-9.7571,-1.3194,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;4.072,-.4469,0;3.6814,-.9901,0;3.6715,.997,0;4.0675,.4576,0;2.8227,-1.2739,0;2.1853,-1.0704,0;2.1746,1.0622,0;2.8099,1.2722,0;-6.9842,1.0278,0;-6.4281,1.3509,0;-6.4243,-1.3689,0;-6.9813,-1.0473,0;-5.5972,1.3518,0;-5.0398,1.0332,0;-5.0369,-1.0473,0;-5.5934,-1.3674,0;-2.0007,.4972,0;-1.9993,-.5028,0;-2.9993,-.5042,0;-3.0007,.4958,0;-1.0007,.4986,0;-.9993,-.5014,0;-3.9993,-.5056,0;-4.0007,.4944,0; |
Duplicates | ChEBI3223_p0;ChEBI3224_m1_p0 |
mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3223_p0.mol2 |
pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3223_p0.pdbqt |
sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3223_p0.sdf |