CompChem-Database: details for selected entry

DB04112_s0 (4410)

FormulaC26H54NO6PS
MW539.75
InChIKeyZULTVWFLRZJENJ-CATZCVBWNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms89
Number_Heavy_Atoms35
Number_Rings0
Number_Bonds88
Rotat_Bonds29
Unbranched_Chain20
Chiral_Centers1
ONatoms7
HB_Donor2
HB_Acceptor3
OpenEye_HB_Donors2
OpenEye_HB_Acceptors3
Lipinski_HB_Donors2
Lipinski_HB_Acceptors7
Lipinski_Violations2
XLogP30
XLogP7.62
logP7.6567
PSA129.2
MR150.769
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-411.93069
PM7_Total_Energy_ev-6238.11053
PM7_Electronic_Energy_ev-56880.72313
PM7_Dipole_Debye4.11722
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.757
PM7_LUMO_Energy_ev-0.335
PM7_COSMO_Area_square_ang623.52
PM7_COSMO_Volue_cubic_ang716.89
PM7_Electron_Affinity_ev0.335
PM7_Ionization_Energy_ev8.757
PM7_Energy_Gap_ev8.422
PM7_Global_Hardness_ev4.211
PM7_Global_Softness_ev0.23747328425552125
PM7_Chemical_Potential_ev-4.546
PM7_Electronigativity_ev4.546
PM7_Back_Donation_Energy_ev-1.05275
PM7_Electrophilicity_ev2.453825219662788
OPENEYE_Name[(2~{R})-2-acetamido-3-octadecoxy-propyl] 2-methylsulfanylethyl hydrogen phosphate
SMILESC(=O)(C)NC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCSC
Canonical_SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](NC(=O)C)CO[P@](=O)(OCCSC)O
InChI1/C26H54NO6PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31-23-26(27-25(2)28)24-33-34(29,30)32-21-22-35-3/h26H,4-24H2,1-3H3,(H,27,28)(H,29,30)/f/h27,29H
InChI_3D1S/C26H54NO6PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31-23-26(27-25(2)28)24-33-34(29,30)32-21-22-35-3/h26H,4-24H2,1-3H3,(H,27,28)(H,29,30)/t26-/m1/s1
AuxInfo1/1/N:3,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,25,23,24,1,26,27,28,29,30,31,32,33,34,35/E:(29,30)/F:3,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,25,23,24,1,26,27,28,30,29,31,32,33,34,35/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOPSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;;;;s22;s23s24;s1s26;d1;;;s21s23;s22;s24;d29s30s32s33;s4s25;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s30;/rC:;-.5,-.866,0;-1.5,20.866,0;-4.5,5.866,0;-1.5,19.866,0;-1.5,18.866,0;-1.5,17.866,0;-1.5,16.866,0;-1.5,15.866,0;-1.5,14.866,0;-1.5,13.866,0;-1.5,12.866,0;-1.5,11.866,0;-1.5,10.866,0;-1.5,9.866,0;-1.5,8.866,0;-1.5,7.866,0;-1.5,6.866,0;-1.5,5.866,0;-1.5,4.866,0;-1.5,3.866,0;-4.5,2.866,0;-1.5,1.866,0;-2.5,.866,0;-4.5,3.866,0;-1.5,.866,0;-.5,.866,0;1,0,0;-5.5,.866,0;-4.5,-.134,0;-1.5,2.866,0;-4.5,1.866,0;-3.5,.866,0;-4.5,.866,0;-4.5,4.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-2,20.866,0;-1,20.866,0;-1.5,21.366,0;-4,5.866,0;-5,5.866,0;-4.5,6.366,0;-1,19.866,0;-2,19.866,0;-1,18.866,0;-2,18.866,0;-1,17.866,0;-2,17.866,0;-1,16.866,0;-2,16.866,0;-1,15.866,0;-2,15.866,0;-1,14.866,0;-2,14.866,0;-1,13.866,0;-2,13.866,0;-1,12.866,0;-2,12.866,0;-1,11.866,0;-2,11.866,0;-2,10.866,0;-1,10.866,0;-2,9.866,0;-1,9.866,0;-2,8.866,0;-1,8.866,0;-2,7.866,0;-1,7.866,0;-2,6.866,0;-1,6.866,0;-2,5.866,0;-1,5.866,0;-2,4.866,0;-1,4.866,0;-2,3.866,0;-1,3.866,0;-5,2.866,0;-4,2.866,0;-1,1.866,0;-2,1.866,0;-2.5,1.366,0;-2.5,.366,0;-4,3.866,0;-5,3.866,0;-1.5,.366,0;-.25,1.299,0;-4.933,-.384,0;
DuplicatesDB04112_s0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04112_s0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04112_s0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04112_s0.sdf