CompChem-Database: details for selected entry

DB05456_s0 (5447)

FormulaC42H82NO8P
MW760.09
InChIKeyRRVPPYNAZJRZFR-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms135
Number_Heavy_Atoms52
Number_Rings0
Number_Bonds134
Rotat_Bonds42
Unbranched_Chain17
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors0
OpenEye_HB_Acceptors4
Lipinski_HB_Donors0
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP12.68
logP11.8
PSA118.17
MR220.474
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-525.47426
PM7_Total_Energy_ev-8994.84814
PM7_Electronic_Energy_ev-120204.43415
PM7_Dipole_Debye17.36128
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.057
PM7_LUMO_Energy_ev-0.749
PM7_COSMO_Area_square_ang729.06
PM7_COSMO_Volue_cubic_ang1104.25
PM7_Electron_Affinity_ev0.749
PM7_Ionization_Energy_ev8.057
PM7_Energy_Gap_ev7.308
PM7_Global_Hardness_ev3.654
PM7_Global_Softness_ev0.27367268746579093
PM7_Chemical_Potential_ev-4.403
PM7_Electronigativity_ev4.403
PM7_Back_Donation_Energy_ev-0.9135
PM7_Electrophilicity_ev2.652765325670498
OPENEYE_Name[(2~{S})-2-hexadecanoyloxy-3-[(~{Z})-octadec-9-enoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCC(=O)O[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CCCCCCC/C=CCCCCCCCC
InChI1/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3
InChI_3D1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/p+1/b21-20-/t40-/m0/s1
AuxInfo1/0/N:5,6,7,8,9,14,15,20,21,26,27,29,31,23,33,17,35,11,37,2,1,36,10,16,34,22,32,28,30,24,25,18,19,12,13,38,39,40,41,42,3,4,43,45,46,44,47,48,50,51,49,52/E:(3,4,5)(46,47)/CRV:43+1,46-1/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;;s1;s2;s3;s4;s5;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s24;s23s26;s25;s27;s30;s31;s32;s33;s34;s35s36;;s38;;;s40s41;s7s8s9s38;;d3;d4;;s3s40;s4s42;s39;s41;s44d47s50s51;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;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;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;/rC:;-.5,-.866,0;-4,6.9282,0;-6.866,7.1603,0;-8.5,-.866,0;-19.8564,-.3397,0;-11.8301,8.7583,0;-11.4641,10.1244,0;-10.4641,8.3923,0;-.5,.866,0;-1.5,-.866,0;-3.5,6.0622,0;-7.732,6.6603,0;-7.5,-.866,0;-18.9904,.1603,0;-1,1.7321,0;-2.5,-.866,0;-3,5.1962,0;-8.5981,6.1603,0;-6.5,-.866,0;-18.1244,.6603,0;-1.5,2.5981,0;-3.5,-.866,0;-2.5,4.3301,0;-9.4641,5.6603,0;-5.5,-.866,0;-17.2583,1.1603,0;-2,3.4641,0;-4.5,-.866,0;-10.3301,5.1603,0;-16.3923,1.6603,0;-11.1962,4.6603,0;-15.5263,2.1603,0;-12.0622,4.1603,0;-14.6603,2.6603,0;-12.9282,3.6603,0;-13.7942,3.1603,0;-10.0981,9.7583,0;-9.232,10.2583,0;-5.5,7.7942,0;-6.5,9.5263,0;-6,8.6603,0;-10.9641,9.2583,0;-6.634,11.7583,0;-3.5,7.7942,0;-6,6.6603,0;-8,12.1244,0;-5,6.9282,0;-6.866,8.1603,0;-8.366,10.7583,0;-7,10.3923,0;-7.5,11.2583,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-20.1064,.0933,0;-19.6064,-.7727,0;-20.2894,-.5897,0;-11.5801,8.3253,0;-12.0801,9.1913,0;-12.2631,8.5083,0;-11.8971,9.8744,0;-11.0311,10.3744,0;-11.7141,10.5574,0;-10.0311,8.6423,0;-10.8971,8.1423,0;-10.2141,7.9593,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.482,6.2272,0;-7.982,7.0933,0;-7.5,-.366,0;-7.5,-1.366,0;-18.7404,-.2728,0;-19.2404,.5933,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-8.3481,5.7272,0;-8.8481,6.5933,0;-6.5,-.366,0;-6.5,-1.366,0;-17.8744,.2272,0;-18.3744,1.0933,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-9.2141,5.2272,0;-9.7141,6.0933,0;-5.5,-.366,0;-5.5,-1.366,0;-17.0083,.7272,0;-17.5083,1.5933,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;-10.0801,4.7272,0;-10.5801,5.5933,0;-16.1423,1.2272,0;-16.6423,2.0933,0;-10.9462,4.2272,0;-11.4462,5.0933,0;-15.2763,1.7272,0;-15.7763,2.5933,0;-12.3122,4.5933,0;-11.8122,3.7272,0;-14.4103,2.2272,0;-14.9103,3.0933,0;-13.1782,4.0933,0;-12.6782,3.2272,0;-13.5442,2.7272,0;-14.0442,3.5933,0;-9.8481,9.3253,0;-10.3481,10.1913,0;-9.482,10.6913,0;-8.982,9.8253,0;-5.067,8.0442,0;-5.933,7.5442,0;-6.933,9.2763,0;-6.067,9.7763,0;-5.567,8.9103,0;
DuplicatesDB05456_s0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05456_s0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05456_s0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05456_s0.sdf