CompChem-Database: details for selected entry

ChEBI34110_s0 (10680)

FormulaC40H79NO7P
MW717.04
InChIKeyCDELFBJJHZJURR-WELYSOOKNA-O
Entry_Date2023-11-01
Net_Charge1
Number_Atoms128
Number_Heavy_Atoms49
Number_Rings0
Number_Bonds127
Rotat_Bonds39
Unbranched_Chain17
Chiral_Centers1
ONatoms8
HB_Donor1
HB_Acceptor3
OpenEye_HB_Donors1
OpenEye_HB_Acceptors2
Lipinski_HB_Donors1
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP12.36
logP11.6168
PSA101.1
MR210.186
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-342.68011
PM7_Total_Energy_ev-8407.14143
PM7_Electronic_Energy_ev-114929.24948
PM7_Dipole_Debye12.28614
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.999
PM7_LUMO_Energy_ev-3.721
PM7_COSMO_Area_square_ang669.57
PM7_COSMO_Volue_cubic_ang1041.79
PM7_Electron_Affinity_ev3.721
PM7_Ionization_Energy_ev10.999
PM7_Energy_Gap_ev7.278
PM7_Global_Hardness_ev3.639
PM7_Global_Softness_ev0.2748007694421544
PM7_Chemical_Potential_ev-7.36
PM7_Electronigativity_ev7.36
PM7_Back_Donation_Energy_ev-0.90975
PM7_Electrophilicity_ev7.442923880186864
OPENEYE_Name2-[hydroxy-[(2~{R})-2-[(~{Z})-octadec-9-enoyl]oxy-3-[(~{Z})-tetradec-1-enoxy]propoxy]phosphoryl]oxyethyl-trimethyl-ammonium
SMILESC(=CCCCCCCCC)CCCCCCCC(=O)OC(COC=CCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
Canonical_SMILESCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCCCCC/C=CCCCCCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI1/C40H78NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-40(42)48-39(38-47-49(43,44)46-36-34-41(3,4)5)37-45-35-32-30-28-26-24-19-17-15-13-11-9-7-2/h20-21,32,35,39H,6-19,22-31,33-34,36-38H2,1-5H3/p+1/fC40H79NO7P/h43H/q+1
InChI_3D1S/C40H78NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-40(42)48-39(38-47-49(43,44)46-36-34-41(3,4)5)37-45-35-32-30-28-26-24-19-17-15-13-11-9-7-2/h20-21,32,35,39H,6-19,22-31,33-34,36-38H2,1-5H3/p+1/b21-20-,35-32-/t39-/m1/s1
AuxInfo1/1/N:6,7,8,9,10,15,16,21,22,27,28,30,32,24,34,18,35,12,33,2,1,11,17,31,23,25,29,19,26,13,20,3,14,36,4,37,38,39,40,5,41,42,43,44,45,47,48,46,49/E:(3,4,5)(43,44)/F:6,7,8,9,10,15,16,21,22,27,28,30,32,24,34,18,35,12,33,2,1,11,17,31,23,25,29,19,26,13,20,3,14,36,4,37,38,39,40,5,41,42,44,43,45,47,48,46,49/E:(3,4,5)/CRV:41+1,44-1/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;;;s1;s2;s3;s5;s6;s7;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s26;s24s27;s25;s28;s31;s32;s33s34;;s36;;;s38s39;s8s9s10s36;d5;;;s4s38;s5s40;s37;s39;d43s44s47s48;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;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;s44;/rC:;-.5,-.866,0;-2.9019,10.2942,0;-3.7679,9.7942,0;-4,6.9282,0;-8.5,-.866,0;-2.9019,22.2942,0;-10.5981,10.6244,0;-9.232,10.2583,0;-10.9641,9.2583,0;-.5,.866,0;-1.5,-.866,0;-2.9019,11.2942,0;-3.5,6.0622,0;-7.5,-.866,0;-2.9019,21.2942,0;-1,1.7321,0;-2.5,-.866,0;-2.9019,12.2942,0;-3,5.1962,0;-6.5,-.866,0;-2.9019,20.2942,0;-1.5,2.5981,0;-3.5,-.866,0;-2.9019,13.2942,0;-2.5,4.3301,0;-5.5,-.866,0;-2.9019,19.2942,0;-2,3.4641,0;-4.5,-.866,0;-2.9019,14.2942,0;-2.9019,18.2942,0;-2.9019,15.2942,0;-2.9019,17.2942,0;-2.9019,16.2942,0;-9.5981,8.8923,0;-9.0981,8.0263,0;-4.634,8.2942,0;-6.366,7.2942,0;-5.5,7.7942,0;-10.0981,9.7583,0;-3.5,7.7942,0;-8.9641,5.7942,0;-7.5981,5.4282,0;-3.7679,8.7942,0;-5,6.9282,0;-8.5981,7.1603,0;-7.232,6.7942,0;-8.0981,6.2942,0;.5,0,0;-.25,-1.299,0;-2.4689,10.0442,0;-4.201,10.0442,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-2.4019,22.2942,0;-3.4019,22.2942,0;-2.9019,22.7942,0;-11.0311,10.3744,0;-10.1651,10.8744,0;-10.8481,11.0574,0;-8.982,9.8253,0;-9.482,10.6913,0;-8.799,10.5083,0;-11.2141,9.6913,0;-10.7141,8.8253,0;-11.3971,9.0083,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-2.4019,11.2942,0;-3.4019,11.2942,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.5,-.366,0;-7.5,-1.366,0;-3.4019,21.2942,0;-2.4019,21.2942,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-2.4019,12.2942,0;-3.4019,12.2942,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.5,-.366,0;-6.5,-1.366,0;-3.4019,20.2942,0;-2.4019,20.2942,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-2.4019,13.2942,0;-3.4019,13.2942,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.5,-.366,0;-5.5,-1.366,0;-3.4019,19.2942,0;-2.4019,19.2942,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;-2.4019,14.2942,0;-3.4019,14.2942,0;-3.4019,18.2942,0;-2.4019,18.2942,0;-2.4019,15.2942,0;-3.4019,15.2942,0;-3.4019,17.2942,0;-2.4019,17.2942,0;-2.4019,16.2942,0;-3.4019,16.2942,0;-10.0311,8.6423,0;-9.1651,9.1423,0;-8.6651,8.2763,0;-9.5311,7.7763,0;-4.884,8.7272,0;-4.384,7.8612,0;-6.616,7.7272,0;-6.116,6.8612,0;-5.75,8.2272,0;-7.8481,4.9952,0;
DuplicatesChEBI34110_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34110_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34110_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34110_s0.sdf