CompChem-Database: details for selected entry

ChEBI530615 (108773)

FormulaC8H12N3O6P
MW277.17
InChIKeyVWFCHDSQECPREK-MHZNRZFGNA-L
Entry_Date2023-11-01
Net_Charge-2
Number_Atoms32
Number_Heavy_Atoms18
Number_Rings1
Number_Bonds32
Rotat_Bonds9
Unbranched_Chain2
Chiral_Centers1
ONatoms9
HB_Donor4
HB_Acceptor5
OpenEye_HB_Donors3
OpenEye_HB_Acceptors7
Lipinski_HB_Donors2
Lipinski_HB_Acceptors9
Lipinski_Violations0
XLogP30
XLogP-3.78
logP-1.0806
PSA157.71
MR61.8183
ABS0.11
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-256.68159
PM7_Total_Energy_ev-3652.23208
PM7_Electronic_Energy_ev-21943.82221
PM7_Dipole_Debye20.0988
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-0.023
PM7_LUMO_Energy_ev5.022
PM7_COSMO_Area_square_ang258.85
PM7_COSMO_Volue_cubic_ang288.64
PM7_Electron_Affinity_ev-5.022
PM7_Ionization_Energy_ev0.023
PM7_Energy_Gap_ev5.045
PM7_Global_Hardness_ev2.5225
PM7_Global_Softness_ev0.39643211100099107
PM7_Chemical_Potential_ev2.4995
PM7_Electronigativity_ev-2.4995
PM7_Back_Donation_Energy_ev-0.630625
PM7_Electrophilicity_ev1.2383548562933597
OPENEYE_Name4-amino-1-[(2~{S})-3-hydroxy-2-(phosphonatomethoxy)propyl]pyrimidin-2-one
SMILESc1cn(c(=O)nc1N)CC(CO)OCP(=O)([O-])[O-]
Canonical_SMILESOC[C@H](Cn1ccc(nc1=O)N)OCP(=O)(O)O
InChI1/C8H14N3O6P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)/p-2/fC8H12N3O6P/h9H2/q-2
InChI_3D1S/C8H14N3O6P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)/t6-/m0/s1
AuxInfo1/1/N:1,2,5,6,7,8,3,4,11,9,10,16,14,12,13,15,17,18/E:(14,15,16)/F:m/E:m/rA:30cCCCCCCCCNNNO-O-OOOOPHHHHHHHHHHHH/rB:d1;s1;;;;;s5s6;d3s4;s2s4s5;s3;;;d4;;s6;s7s8;s7s12s13d15;s1;s2;s5;s5;s6;s6;s7;s7;s8;s11;s11;s16;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.8674,2.5126,0;.8674,4.5126,0;-1.1326,3.5126,0;.8674,3.5126,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;-2.1326,2.5126,0;-2.1326,4.5126,0;2.6023,1.5026,0;-3.1326,3.5126,0;.8674,5.5126,0;-.1326,3.5126,0;-2.1326,3.5126,0;-.4327,-.2506,0;-.4337,1.2538,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,4.5126,0;1.3674,4.5126,0;-1.1326,3.0126,0;-1.1326,4.0126,0;1.3674,3.5126,0;.4344,-1.7476,0;1.3004,-1.7476,0;.4344,5.7626,0;
DuplicatesChEBI530615
mol2_Path/CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000530500-0000530749/ChEBI530615.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000530500-0000530749/ChEBI530615.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000530500-0000530749/ChEBI530615.sdf