DB00114_t0 (7) |
Formula | C8H10NO6P |
MW | 247.14 |
InChIKey | NGVDGCNFYWLIFO-BAINRFMONA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 26 |
Number_Heavy_Atoms | 16 |
Number_Rings | 1 |
Number_Bonds | 26 |
Rotat_Bonds | 7 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 7 |
HB_Donor | 3 |
HB_Acceptor | 6 |
OpenEye_HB_Donors | 3 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 3 |
Lipinski_HB_Acceptors | 7 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | -1.04 |
logP | 0.5174 |
PSA | 126.76 |
MR | 53.6516 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -285.18827 |
PM7_Total_Energy_ev | -3253.62152 |
PM7_Electronic_Energy_ev | -17889.39959 |
PM7_Dipole_Debye | 5.11347 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.912 |
PM7_LUMO_Energy_ev | -1.346 |
PM7_COSMO_Area_square_ang | 234.11 |
PM7_COSMO_Volue_cubic_ang | 249.27 |
PM7_Electron_Affinity_ev | 1.346 |
PM7_Ionization_Energy_ev | 9.912 |
PM7_Energy_Gap_ev | 8.566 |
PM7_Global_Hardness_ev | 4.283 |
PM7_Global_Softness_ev | 0.23348120476301656 |
PM7_Chemical_Potential_ev | -5.629 |
PM7_Electronigativity_ev | 5.629 |
PM7_Back_Donation_Energy_ev | -1.07075 |
PM7_Electrophilicity_ev | 3.6990008171842166 |
OPENEYE_Name | (4-formyl-5-hydroxy-6-methyl-3-pyridyl)methyl dihydrogen phosphate |
SMILES | c1c(c(c(c(n1)C)O)C=O)COP(=O)(O)O |
Canonical_SMILES | O=Cc1c(COP(=O)(O)O)cnc(c1O)C |
InChI | 1/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_3D | 1S/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) |
AuxInfo | 1/1/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; |
Duplicates | DB00114_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 |