CompChem-Database: details for selected entry

DB03690_s0 (3976)

FormulaC44H85NO8P
MW787.13
InChIKeySNKAWJBJQDLSFF-QKGHSIIXNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms139
Number_Heavy_Atoms54
Number_Rings0
Number_Bonds138
Rotat_Bonds43
Unbranched_Chain17
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors1
OpenEye_HB_Acceptors3
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP13.27
logP12.3562
PSA118.17
MR229.614
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-414.25052
PM7_Total_Energy_ev-9276.08981
PM7_Electronic_Energy_ev-128199.3404
PM7_Dipole_Debye12.23853
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-11.112
PM7_LUMO_Energy_ev-3.536
PM7_COSMO_Area_square_ang759.14
PM7_COSMO_Volue_cubic_ang1135.44
PM7_Electron_Affinity_ev3.536
PM7_Ionization_Energy_ev11.112
PM7_Energy_Gap_ev7.576
PM7_Global_Hardness_ev3.788
PM7_Global_Softness_ev0.26399155227032733
PM7_Chemical_Potential_ev-7.324
PM7_Electronigativity_ev7.324
PM7_Back_Donation_Energy_ev-0.947
PM7_Electrophilicity_ev7.0803822597676875
OPENEYE_Name2-[[(2~{R})-2,3-bis[[(~{Z})-octadec-9-enoyl]oxy]propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-ammonium
SMILESC(=CCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC
Canonical_SMILESCCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCCCCC)CO[P@](=O)(OCC[N+](C)(C)C)O
InChI1/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/p+1/fC44H85NO8P/h48H/q+1
InChI_3D1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/p+1/b22-20-,23-21-/t42-/m1/s1
AuxInfo1/1/N:7,8,9,10,11,18,19,26,27,34,35,38,39,30,31,22,23,14,15,3,4,1,2,12,13,20,21,28,29,36,37,32,33,24,25,16,17,40,41,42,43,44,5,6,45,46,47,48,49,50,52,53,51,54/E:(3,4,5)(48,49)/F:7,8,9,10,11,18,19,26,27,34,35,38,39,30,31,22,23,14,15,3,4,1,2,12,13,20,21,28,29,36,37,32,33,24,25,16,17,40,41,42,43,44,5,6,45,46,47,49,48,50,52,53,51,54/E:(3,4,5)/CRV:45+1,49-1/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28s32;s29s33;s30s34;s31s35;;s40;;;s42s43;s9s10s11s40;d5;d6;;;s5s42;s6s44;s41;s43;d48s49s52s53;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;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;s42;s43;s43;s44;s49;/rC:;-13.7942,3.1603,0;-.5,-.866,0;-14.6603,3.6603,0;-4,6.9282,0;-6.866,7.1603,0;-8.5,-.866,0;-14.6603,11.6603,0;-11.8301,8.7583,0;-11.4641,10.1244,0;-10.4641,8.3923,0;-.5,.866,0;-12.9282,3.6603,0;-1.5,-.866,0;-14.6603,4.6603,0;-3.5,6.0622,0;-7.732,6.6603,0;-7.5,-.866,0;-14.6603,10.6603,0;-1,1.7321,0;-12.0622,4.1603,0;-2.5,-.866,0;-14.6603,5.6603,0;-3,5.1962,0;-8.5981,6.1603,0;-6.5,-.866,0;-14.6603,9.6603,0;-1.5,2.5981,0;-11.1962,4.6603,0;-3.5,-.866,0;-14.6603,6.6603,0;-2.5,4.3301,0;-9.4641,5.6603,0;-5.5,-.866,0;-14.6603,8.6603,0;-2,3.4641,0;-10.3301,5.1603,0;-4.5,-.866,0;-14.6603,7.6603,0;-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;-3.5,7.7942,0;-6,6.6603,0;-8,12.1244,0;-6.634,11.7583,0;-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;-13.7942,2.6603,0;-.25,-1.299,0;-15.0933,3.4103,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-14.1603,11.6603,0;-15.1603,11.6603,0;-14.6603,12.1603,0;-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;-13.1782,4.0933,0;-12.6782,3.2272,0;-1.5,-.366,0;-1.5,-1.366,0;-14.1603,4.6603,0;-15.1603,4.6603,0;-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;-15.1603,10.6603,0;-14.1603,10.6603,0;-1.433,1.4821,0;-.567,1.9821,0;-12.3122,4.5933,0;-11.8122,3.7272,0;-2.5,-1.366,0;-2.5,-.366,0;-14.1603,5.6603,0;-15.1603,5.6603,0;-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;-15.1603,9.6603,0;-14.1603,9.6603,0;-1.933,2.3481,0;-1.067,2.8481,0;-11.4462,5.0933,0;-10.9462,4.2272,0;-3.5,-1.366,0;-3.5,-.366,0;-14.1603,6.6603,0;-15.1603,6.6603,0;-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;-15.1603,8.6603,0;-14.1603,8.6603,0;-2.433,3.2141,0;-1.567,3.7141,0;-10.5801,5.5933,0;-10.0801,4.7272,0;-4.5,-1.366,0;-4.5,-.366,0;-14.1603,7.6603,0;-15.1603,7.6603,0;-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;-6.634,12.2583,0;
DuplicatesDB03690_s0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03690_s0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03690_s0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03690_s0.sdf