CompChem-Database: details for selected entry

DB11318_s0_p7 (9113)

FormulaC50H73NO10P
MW879.1
InChIKeyRJCZACBLQGCNCW-GXQKTVKZNA-M
Entry_Date2023-09-01
Net_Charge-1
Number_Atoms137
Number_Heavy_Atoms62
Number_Rings0
Number_Bonds136
Rotat_Bonds42
Unbranched_Chain21
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors1
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP6.23
logP11.2259
PSA183.11
MR257.078
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-470.03381
PM7_Total_Energy_ev-10443.67174
PM7_Electronic_Energy_ev-147449.82257
PM7_Dipole_Debye16.89023
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.379
PM7_LUMO_Energy_ev2.233
PM7_COSMO_Area_square_ang766.36
PM7_COSMO_Volue_cubic_ang1219.4
PM7_Electron_Affinity_ev-2.233
PM7_Ionization_Energy_ev6.379
PM7_Energy_Gap_ev8.612
PM7_Global_Hardness_ev4.306
PM7_Global_Softness_ev0.2322340919647004
PM7_Chemical_Potential_ev-2.073
PM7_Electronigativity_ev2.073
PM7_Back_Donation_Energy_ev-1.0765
PM7_Electrophilicity_ev0.49899314909428705
OPENEYE_Name(2~{S})-2-azaniumyl-3-[[(2~{R})-2,3-bis[[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy]propoxy]-oxido-phosphoryl]oxy-propanoate
SMILESC(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC
Canonical_SMILESCC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)OC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI1/C50H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,46-47H,3-4,9-10,15-16,21-22,27-28,33-34,39-45,51H2,1-2H3,(H,54,55)(H,56,57)/p-1/fC50H73NO10P/h51H/q-1
InChI_3D1S/C50H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,46-47H,3-4,9-10,15-16,21-22,27-28,33-34,39-45,51H2,1-2H3,(H,54,55)(H,56,57)/p+1/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36-/t46-,47+/m1/s1
AuxInfo1/1/N:28,29,40,41,21,22,17,18,36,37,13,14,9,10,32,33,5,6,1,2,30,31,3,4,7,8,34,35,11,12,15,16,38,39,19,20,23,24,42,43,44,45,47,48,46,50,49,25,26,27,51,52,53,54,56,55,57,58,61,60,59,62/E:(54,55)(56,57)/F:m/E:m/rA:135cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;w3;w4;;;;;w9;w10;w11;w12;;;;;w17;w18;w19;w20;;;;;;s1s3;s2s4;s5s9;s6s10;s7s11;s8s12;s13s17;s14s18;s15s19;s16s20;s21s28;s22s29;s23;s24;s25s42;s26s43;;;;s27s46;s47s48;s49;d25;d26;d27;;s27;;s25s47;s26s50;s46;s48;d55s57s60s61;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s28;s28;s28;s29;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;s46;s47;s47;s48;s48;s49;s50;s51;s51;s51;/rC:;3.1603,18.7224,0;-1,1.7321,0;4.1603,16.9904,0;-.5,-.866,0;3.6603,19.5885,0;-.5,2.5981,0;3.6603,16.1244,0;-2.5,-.866,0;5.6603,19.5885,0;-.134,3.9641,0;4.6603,14.3923,0;-3,-1.7321,0;6.1603,20.4545,0;.7321,3.4641,0;4.1603,13.5263,0;-5,-1.7321,0;8.1603,20.4545,0;2.4641,4.4641,0;5.1603,11.7942,0;-5.5,-2.5981,0;8.6603,21.3205,0;3.3301,3.9641,0;4.6603,10.9282,0;5.9282,5.4641,0;6.1603,8.3301,0;13.3564,9.5981,0;-4.5,-4.3301,0;10.6603,21.3205,0;-.5,.866,0;3.6603,17.8564,0;-1.5,-.866,0;4.6603,19.5885,0;-1,3.4641,0;4.1603,15.2583,0;-4,-1.7321,0;7.1603,20.4545,0;1.5981,3.9641,0;4.6603,12.6603,0;-5,-3.4641,0;9.6603,21.3205,0;4.1962,4.4641,0;5.1603,10.0622,0;5.0622,4.9641,0;5.6603,9.1962,0;11.9904,9.9641,0;6.7942,6.9641,0;8.5263,7.9641,0;12.8564,10.4641,0;7.6603,7.4641,0;13.7224,10.9641,0;6.7942,4.9641,0;5.6603,7.4641,0;12.8564,8.732,0;9.7583,9.8301,0;14.3564,9.5981,0;10.7583,8.0981,0;5.9282,6.4641,0;7.1603,8.3301,0;11.1244,9.4641,0;9.3923,8.4641,0;10.2583,8.9641,0;.5,0,0;2.6603,18.7224,0;-1.5,1.7321,0;4.6603,16.9904,0;-.25,-1.299,0;3.4103,20.0215,0;0,2.5981,0;3.1603,16.1244,0;-2.75,-.433,0;5.9103,19.1554,0;-.134,4.4641,0;5.1603,14.3923,0;-2.75,-2.1651,0;5.9103,20.8875,0;.7321,2.9641,0;3.6603,13.5263,0;-5.25,-1.299,0;8.4103,20.0215,0;2.4641,4.9641,0;5.6603,11.7942,0;-6,-2.5981,0;8.4103,21.7535,0;3.3301,3.4641,0;4.1603,10.9282,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;10.6603,20.8205,0;10.6603,21.8205,0;11.1603,21.3205,0;-.933,.616,0;-.067,1.116,0;4.0933,18.1064,0;3.2272,17.6064,0;-1.5,-.366,0;-1.5,-1.366,0;4.6603,19.0885,0;4.6603,20.0885,0;-1.25,3.8971,0;-1.433,3.2141,0;4.5933,15.5083,0;3.7272,15.0083,0;-4,-1.2321,0;-4,-2.2321,0;7.1603,19.9545,0;7.1603,20.9545,0;1.3481,4.3971,0;1.8481,3.5311,0;5.0933,12.9103,0;4.2272,12.4103,0;-4.567,-3.2141,0;-5.433,-3.7141,0;9.6603,20.8205,0;9.6603,21.8205,0;3.9462,4.8971,0;4.4462,4.0311,0;5.5933,10.3122,0;4.7272,9.8122,0;5.3122,4.5311,0;4.8122,5.3971,0;5.2272,8.9462,0;6.0933,9.4462,0;12.2404,9.5311,0;11.7404,10.3971,0;7.0442,6.5311,0;6.5442,7.3971,0;8.2763,8.3971,0;8.7763,7.5311,0;12.6064,10.8971,0;7.9103,7.0311,0;13.4724,11.3971,0;13.9724,10.5311,0;14.1554,11.2141,0;
DuplicatesDB11318_s0_p7
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11318_s0_p7.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11318_s0_p7.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11318_s0_p7.sdf