CompChem-Database: details for selected entry

DB14096_s0_p7 (11811)

FormulaC47H71NO10P
MW841.05
InChIKeyWQVNGJIIARFEJV-UKJNMBGGNA-M
Entry_Date2023-09-01
Net_Charge-1
Number_Atoms132
Number_Heavy_Atoms59
Number_Rings0
Number_Bonds131
Rotat_Bonds41
Unbranched_Chain20
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors1
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP6.06
logP10.5036
PSA183.11
MR243.605
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-515.382
PM7_Total_Energy_ev-10049.35397
PM7_Electronic_Energy_ev-145386.68747
PM7_Dipole_Debye19.59792
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.111
PM7_LUMO_Energy_ev2.466
PM7_COSMO_Area_square_ang685.77
PM7_COSMO_Volue_cubic_ang1134.48
PM7_Electron_Affinity_ev-2.466
PM7_Ionization_Energy_ev6.111
PM7_Energy_Gap_ev8.577
PM7_Global_Hardness_ev4.2885
PM7_Global_Softness_ev0.23318176518596245
PM7_Chemical_Potential_ev-1.8225
PM7_Electronigativity_ev1.8225
PM7_Back_Donation_Energy_ev-1.072125
PM7_Electrophilicity_ev0.38725734522560334
OPENEYE_Name(2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(6~{Z},9~{Z},12~{Z},15~{Z},18~{Z})-henicosa-6,9,12,15,18-pentaenoyl]oxy-3-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILESC(=CCC=CCC=CCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCC=CCC=CCC=CCC=CCC=CCC)CC=CCC=CCC
Canonical_SMILESCC/C=CC/C=CC/C=CC/C=CC/C=CCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)COC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI1/C47H72NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46(50)58-43(41-56-59(53,54)57-42-44(48)47(51)52)40-55-45(49)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,43-44H,3-4,9-10,15-16,21-22,27-28,33-42,48H2,1-2H3,(H,51,52)(H,53,54)/p-1/fC47H71NO10P/h48H/q-1
InChI_3D1S/C47H72NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46(50)58-43(41-56-59(53,54)57-42-44(48)47(51)52)40-55-45(49)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,43-44H,3-4,9-10,15-16,21-22,27-28,33-42,48H2,1-2H3,(H,51,52)(H,53,54)/p+1/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/t43-,44+/m1/s1
AuxInfo1/1/N:25,24,35,34,18,17,14,13,31,30,10,9,6,5,27,26,2,1,4,3,29,28,8,7,12,11,33,32,16,15,20,19,37,36,41,40,42,38,39,44,45,43,47,46,21,22,23,48,49,50,51,53,52,54,55,58,57,56,59/E:(51,52)(53,54)/F:m/E:m/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;w13;w14;w15;w16;;;;;;s1s5;s2s6;s3s7;s4s8;s9s13;s10s14;s11s15;s12s16;s17s24;s18s25;s19;s20;s21;s22;s36s38;s37;s39s41;;;;s23s43;s44s45;s46;d21;d22;d23;;s23;;s21s44;s22s47;s43;s45;d52s54s57s58;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s24;s24;s24;s25;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;s42;s43;s43;s44;s44;s45;s45;s46;s47;s48;s48;s48;/rC:;-13.732,-15.4641,0;-.5,-.866,0;-12.866,-14.9641,0;-1,1.7321,0;-13.732,-17.4641,0;-2.5,-.866,0;-12.866,-12.9641,0;-.5,2.5981,0;-14.5981,-17.9641,0;-3,-1.7321,0;-12,-12.4641,0;-1.5,4.3301,0;-14.5981,-19.9641,0;-5,-1.7321,0;-12,-10.4641,0;-1,5.1962,0;-15.4641,-20.4641,0;-5.5,-2.5981,0;-11.134,-9.9641,0;-9.5,-2.5981,0;-11.134,-4.9641,0;-18,-2.4641,0;-2,6.9282,0;-15.4641,-22.4641,0;-.5,.866,0;-13.732,-16.4641,0;-1.5,-.866,0;-12.866,-13.9641,0;-1,3.4641,0;-14.5981,-18.9641,0;-4,-1.7321,0;-12,-11.4641,0;-1.5,6.0622,0;-15.4641,-21.4641,0;-6.5,-2.5981,0;-11.134,-8.9641,0;-8.5,-2.5981,0;-11.134,-5.9641,0;-7.5,-2.5981,0;-11.134,-7.9641,0;-11.134,-6.9641,0;-17,-3.4641,0;-11,-3.4641,0;-13,-3.4641,0;-18,-3.4641,0;-12,-3.4641,0;-19,-3.4641,0;-10,-1.7321,0;-10.2679,-4.4641,0;-17.134,-1.9641,0;-15,-4.4641,0;-18.866,-1.9641,0;-15,-2.4641,0;-10,-3.4641,0;-12,-4.4641,0;-16,-3.4641,0;-14,-3.4641,0;-15,-3.4641,0;.5,0,0;-14.1651,-15.2141,0;-.25,-1.299,0;-12.433,-15.2141,0;-1.5,1.7321,0;-13.299,-17.7141,0;-2.75,-.433,0;-13.299,-12.7141,0;0,2.5981,0;-15.0311,-17.7141,0;-2.75,-2.1651,0;-11.567,-12.7141,0;-2,4.3301,0;-14.1651,-20.2141,0;-5.25,-1.299,0;-12.433,-10.2141,0;-.5,5.1962,0;-15.8971,-20.2141,0;-5.25,-3.0311,0;-10.701,-10.2141,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-14.9641,-22.4641,0;-15.9641,-22.4641,0;-15.4641,-22.9641,0;-.933,.616,0;-.067,1.116,0;-13.232,-16.4641,0;-14.232,-16.4641,0;-1.5,-.366,0;-1.5,-1.366,0;-13.366,-13.9641,0;-12.366,-13.9641,0;-1.433,3.2141,0;-.567,3.7141,0;-14.0981,-18.9641,0;-15.0981,-18.9641,0;-4,-1.2321,0;-4,-2.2321,0;-12.5,-11.4641,0;-11.5,-11.4641,0;-1.933,5.8122,0;-1.067,6.3122,0;-14.9641,-21.4641,0;-15.9641,-21.4641,0;-6.5,-3.0981,0;-6.5,-2.0981,0;-11.634,-8.9641,0;-10.634,-8.9641,0;-8.5,-2.0981,0;-8.5,-3.0981,0;-10.634,-5.9641,0;-11.634,-5.9641,0;-7.5,-3.0981,0;-7.5,-2.0981,0;-11.634,-7.9641,0;-10.634,-7.9641,0;-10.634,-6.9641,0;-11.634,-6.9641,0;-17,-2.9641,0;-17,-3.9641,0;-11,-2.9641,0;-11,-3.9641,0;-13,-3.9641,0;-13,-2.9641,0;-18,-3.9641,0;-12,-2.9641,0;-19,-3.9641,0;-19,-2.9641,0;-19.5,-3.4641,0;
DuplicatesDB14096_s0_p7
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14096_s0_p7.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14096_s0_p7.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14096_s0_p7.sdf