CompChem-Database: details for selected entry

DB00114_t0 (7)

FormulaC8H10NO6P
MW247.14
InChIKeyNGVDGCNFYWLIFO-BAINRFMONA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms26
Number_Heavy_Atoms16
Number_Rings1
Number_Bonds26
Rotat_Bonds7
Unbranched_Chain2
Chiral_Centers0
ONatoms7
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors3
Lipinski_HB_Donors3
Lipinski_HB_Acceptors7
Lipinski_Violations0
XLogP30
XLogP-1.04
logP0.5174
PSA126.76
MR53.6516
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-285.18827
PM7_Total_Energy_ev-3253.62152
PM7_Electronic_Energy_ev-17889.39959
PM7_Dipole_Debye5.11347
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.912
PM7_LUMO_Energy_ev-1.346
PM7_COSMO_Area_square_ang234.11
PM7_COSMO_Volue_cubic_ang249.27
PM7_Electron_Affinity_ev1.346
PM7_Ionization_Energy_ev9.912
PM7_Energy_Gap_ev8.566
PM7_Global_Hardness_ev4.283
PM7_Global_Softness_ev0.23348120476301656
PM7_Chemical_Potential_ev-5.629
PM7_Electronigativity_ev5.629
PM7_Back_Donation_Energy_ev-1.07075
PM7_Electrophilicity_ev3.6990008171842166
OPENEYE_Name(4-formyl-5-hydroxy-6-methyl-3-pyridyl)methyl dihydrogen phosphate
SMILESc1c(c(c(c(n1)C)O)C=O)COP(=O)(O)O
Canonical_SMILESO=Cc1c(COP(=O)(O)O)cnc(c1O)C
InChI1/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)/f/h12-13H
InChI_3D1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
AuxInfo1/1/N:7,1,6,8,5,3,2,4,9,10,12,11,13,14,15,16/E:(12,13,14)/F:7,1,6,8,5,3,2,4,9,10,12,13,14,11,15,16/E:(12,13)/rA:26nCCCCCCCCNOOOOOOPHHHHHHHHHH/rB:;d1s2;d2;s4;s2;s5;s3;s1d5;d6;;s4;;;s8;d11s13s14s15;s1;s6;s7;s7;s7;s8;s8;s12;s13;s14;/rC:-.8675,1.5027,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,-1,0;1.735,2.0001,0;-1.7328,-.0038,0;0,2.0104,0;-.866,-1.5,0;-4.3287,-1.5075,0;1.7328,-.0038,0;-3.9647,-.141,0;-2.9621,-1.8716,0;-2.5981,-.505,0;-3.4634,-1.0063,0;-1.3012,1.7514,0;.433,-1.25,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-1.4822,-.4364,0;-1.9834,.4289,0;2.1662,.2456,0;-4.4647,-.1417,0;-2.4621,-1.8708,0;
DuplicatesDB00114_t0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00114_t0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00114_t0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00114_t0.sdf