CompChem-Database: details for selected entry

ChEBI3223_p0 (1126)

FormulaC21H31N5O2
MW385.51
InChIKeyQWCRAEMEVRGPNT-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms59
Number_Heavy_Atoms28
Number_Rings4
Number_Bonds62
Rotat_Bonds6
Unbranched_Chain4
Chiral_Centers0
ONatoms7
HB_Donor0
HB_Acceptor4
OpenEye_HB_Donors0
OpenEye_HB_Acceptors5
Lipinski_HB_Donors0
Lipinski_HB_Acceptors7
Lipinski_Violations0
XLogP30
XLogP1.51
logP2.029
PSA69.64
MR118.699
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-55.01752
PM7_Total_Energy_ev-4520.16263
PM7_Electronic_Energy_ev-37757.13852
PM7_Dipole_Debye4.09024
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.636
PM7_LUMO_Energy_ev-0.079
PM7_COSMO_Area_square_ang420.61
PM7_COSMO_Volue_cubic_ang480.71
PM7_Electron_Affinity_ev0.079
PM7_Ionization_Energy_ev8.636
PM7_Energy_Gap_ev8.557
PM7_Global_Hardness_ev4.2785
PM7_Global_Softness_ev0.23372677340189318
PM7_Chemical_Potential_ev-4.3575
PM7_Electronigativity_ev4.3575
PM7_Back_Donation_Energy_ev-1.069625
PM7_Electrophilicity_ev2.2189793443964008
OPENEYE_Name8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione
SMILESc1cnc(nc1)N2CCN(CC2)CCCCN3C(=O)CC4(CC3=O)CCCC4
Canonical_SMILESO=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1ncccn1
InChI1/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_3D1S/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
AuxInfo1/0/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;
DuplicatesChEBI3223_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