CHEMBL100154_s0 (169) |
Formula | C8H14N2O5P2 |
MW | 280.16 |
InChIKey | VSTKZMZIQPQQSU-WZXCJNMENA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 31 |
Number_Heavy_Atoms | 17 |
Number_Rings | 1 |
Number_Bonds | 31 |
Rotat_Bonds | 7 |
Unbranched_Chain | 1 |
Chiral_Centers | 1 |
ONatoms | 7 |
HB_Donor | 4 |
HB_Acceptor | 6 |
OpenEye_HB_Donors | 4 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 4 |
Lipinski_HB_Acceptors | 7 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.12 |
logP | 1.2364 |
PSA | 139.37 |
MR | 64.1281 |
ABS | 0.55 |
Solubility | highly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -261.58783 |
PM7_Total_Energy_ev | -3374.79617 |
PM7_Electronic_Energy_ev | -19974.90602 |
PM7_Dipole_Debye | 3.98957 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.574 |
PM7_LUMO_Energy_ev | -0.207 |
PM7_COSMO_Area_square_ang | 265.76 |
PM7_COSMO_Volue_cubic_ang | 300.84 |
PM7_Electron_Affinity_ev | 0.207 |
PM7_Ionization_Energy_ev | 8.574 |
PM7_Energy_Gap_ev | 8.367 |
PM7_Global_Hardness_ev | 4.1835 |
PM7_Global_Softness_ev | 0.2390343014222541 |
PM7_Chemical_Potential_ev | -4.3905 |
PM7_Electronigativity_ev | 4.3905 |
PM7_Back_Donation_Energy_ev | -1.045875 |
PM7_Electrophilicity_ev | 2.303871190390821 |
OPENEYE_Name | [(~{R})-[hydroxy(methyl)phosphoryl]-[(3-methyl-2-pyridyl)amino]methyl]phosphonic acid |
SMILES | c1cc(c(nc1)NC(P(=O)(C)O)P(=O)(O)O)C |
Canonical_SMILES | Cc1cccnc1N[C@@H](P(=O)(O)O)[P@@](=O)(O)C |
InChI | 1/C8H14N2O5P2/c1-6-4-3-5-9-7(6)10-8(16(2,11)12)17(13,14)15/h3-5,8H,1-2H3,(H,9,10)(H,11,12)(H2,13,14,15)/f/h10-11,13-14H |
InChI_3D | 1S/C8H14N2O5P2/c1-6-4-3-5-9-7(6)10-8(16(2,11)12)17(13,14)15/h3-5,8H,1-2H3,(H,9,10)(H,11,12)(H2,13,14,15)/t8-/m1/s1 |
AuxInfo | 1/1/N:6,7,1,2,3,4,5,8,9,10,11,13,12,14,15,16,17/E:(11,12)(13,14,15)/F:6,7,1,2,3,4,5,8,9,10,13,11,14,15,12,16,17/E:(13,14)/rA:31cCCCCCCCCNNOOOOOPPHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;s4;;;d3s5;s5s8;;;;;;s7s8d11s13;s8d12s14s15;s1;s2;s3;s6;s6;s6;s7;s7;s7;s8;s10;s13;s14;s15;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;1.7328,-.0038,0;.3886,3.3791,0;2.3886,3.3732,0;0,2.0104,0;2.3856,2.3732,0;1.3856,2.3762,0;3.3915,4.3703,0;1.3915,4.3762,0;3.3856,2.3703,0;4.3886,3.3673,0;1.3886,3.3762,0;3.3886,3.3703,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;.3871,2.8791,0;.3901,3.8791,0;-.1114,3.3806,0;2.39,3.8732,0;2.8179,2.1219,0;1.8253,4.6249,0;3.8179,2.119,0;4.6398,3.7996,0; |
Duplicates | CHEMBL100154_s0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100154_s0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100154_s0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100154_s0.sdf |