CHEMBL100441_p0 (460) |
Formula | C14H25NO7P2 |
MW | 381.3 |
InChIKey | WEAFQLQAMWWHPC-UCSXNXESNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 49 |
Number_Heavy_Atoms | 24 |
Number_Rings | 1 |
Number_Bonds | 49 |
Rotat_Bonds | 14 |
Unbranched_Chain | 3 |
Chiral_Centers | 0 |
ONatoms | 8 |
HB_Donor | 5 |
HB_Acceptor | 7 |
OpenEye_HB_Donors | 5 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 5 |
Lipinski_HB_Acceptors | 8 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.98 |
logP | 1.251 |
PSA | 158.15 |
MR | 91.286 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -383.49126 |
PM7_Total_Energy_ev | -4665.52067 |
PM7_Electronic_Energy_ev | -35863.57425 |
PM7_Dipole_Debye | 3.1298 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.695 |
PM7_LUMO_Energy_ev | -0.139 |
PM7_COSMO_Area_square_ang | 342.91 |
PM7_COSMO_Volue_cubic_ang | 438.84 |
PM7_Electron_Affinity_ev | 0.139 |
PM7_Ionization_Energy_ev | 8.695 |
PM7_Energy_Gap_ev | 8.556 |
PM7_Global_Hardness_ev | 4.278 |
PM7_Global_Softness_ev | 0.2337540906965872 |
PM7_Chemical_Potential_ev | -4.417 |
PM7_Electronigativity_ev | 4.417 |
PM7_Back_Donation_Energy_ev | -1.0695 |
PM7_Electrophilicity_ev | 2.2802581813931746 |
OPENEYE_Name | [1-hydroxy-3-[methyl-[3-(m-tolyl)propyl]amino]-1-phosphono-propyl]phosphonic acid |
SMILES | c1cc(cc(c1)CCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O)C |
Canonical_SMILES | CN(CCC(P(=O)(O)O)(P(=O)(O)O)O)CCCc1cccc(c1)C |
InChI | 1/C14H25NO7P2/c1-12-5-3-6-13(11-12)7-4-9-15(2)10-8-14(16,23(17,18)19)24(20,21)22/h3,5-6,11,16H,4,7-10H2,1-2H3,(H2,17,18,19)(H2,20,21,22)/f/h17-18,20-21H |
InChI_3D | 1S/C14H25NO7P2/c1-12-5-3-6-13(11-12)7-4-9-15(2)10-8-14(16,23(17,18)19)24(20,21)22/h3,5-6,11,16H,4,7-10H2,1-2H3,(H2,17,18,19)(H2,20,21,22) |
AuxInfo | 1/1/N:7,8,1,10,2,3,9,11,12,13,4,5,6,14,15,18,16,19,20,17,21,22,23,24/E:(17,18,19,20,21,22)(23,24)/gE:(1,2)/F:7,8,1,10,2,3,9,11,12,13,4,5,6,14,15,18,19,20,16,21,22,17,23,24/E:(17,18,20,21)(19,22)(23,24)/rA:49cCCCCCCCCCCCCCCNOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;s6;s9;;s10;s11;s11;s8s12s13;;;s14;;;;;s14d16s19s20;s14d17s21s22;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s19;s20;s21;s22;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;.866,6.5104,0;0,3.0104,0;0,4.0104,0;-1.7321,7.0104,0;0,5.0104,0;-.866,6.5104,0;-2.5981,7.5104,0;0,6.0104,0;-2.9641,8.8764,0;-2.9641,8.8764,0;-3.0981,6.6444,0;-1.2321,7.8764,0;-1.5981,9.2424,0;-3.9641,7.1444,0;-4.3301,8.5104,0;-2.0981,8.3764,0;-3.4641,8.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;.616,6.9434,0;1.116,6.0774,0;1.299,6.7604,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-1.9821,6.5774,0;-1.4821,7.4434,0;-.5,5.0104,0;.5,5.0104,0;-.616,6.9434,0;-1.116,6.0774,0;-2.8481,6.2114,0;-.799,8.1264,0;-1.8481,9.6755,0;-4.4641,7.1444,0;-4.3301,9.0104,0; |
Duplicates | CHEMBL100441_p0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100441_p0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100441_p0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100441_p0.sdf |