CompChem-Database: details for selected entry

ChEBI178445_s0_p0 (94579)

FormulaC42H82NO8P
MW760.09
InChIKeyKZFDHBCNLLEIAC-UXVJKGHBNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms134
Number_Heavy_Atoms52
Number_Rings0
Number_Bonds133
Rotat_Bonds44
Unbranched_Chain21
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP13.79
logP12.9231
PSA144.19
MR220.807
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-558.51403
PM7_Total_Energy_ev-8996.67167
PM7_Electronic_Energy_ev-107298.84317
PM7_Dipole_Debye5.151
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.48
PM7_LUMO_Energy_ev-0.413
PM7_COSMO_Area_square_ang836.82
PM7_COSMO_Volue_cubic_ang1106.18
PM7_Electron_Affinity_ev0.413
PM7_Ionization_Energy_ev9.48
PM7_Energy_Gap_ev9.067
PM7_Global_Hardness_ev4.5335
PM7_Global_Softness_ev0.22058012573067168
PM7_Chemical_Potential_ev-4.9465
PM7_Electronigativity_ev4.9465
PM7_Back_Donation_Energy_ev-1.133375
PM7_Electrophilicity_ev2.6985620657328773
OPENEYE_Name[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(~{Z})-pentadec-9-enoyl]oxy-propyl] docosanoate
SMILESC(=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCC)CO[P@](=O)(OCCN)O
InChI1/C42H82NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43)51-42(45)35-33-31-29-27-24-16-14-12-10-8-6-4-2/h12,14,40H,3-11,13,15-39,43H2,1-2H3,(H,46,47)/f/h46H
InChI_3D1S/C42H82NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43)51-42(45)35-33-31-29-27-24-16-14-12-10-8-6-4-2/h12,14,40H,3-11,13,15-39,43H2,1-2H3,(H,46,47)/b14-12-/t40-/m1/s1
AuxInfo1/1/N:6,5,12,11,18,17,22,13,25,7,27,1,29,2,31,8,33,35,37,36,34,32,30,14,28,26,19,24,23,20,21,15,16,9,10,38,39,40,41,42,3,4,43,44,45,46,47,48,50,51,49,52/E:(46,47)/F:6,5,12,11,18,17,22,13,25,7,27,1,29,2,31,8,33,35,37,36,34,32,30,14,28,26,19,24,23,20,21,15,16,9,10,38,39,40,41,42,3,4,43,44,45,47,46,48,50,51,49,52/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s13;s12;s14;s15;s16;s18;s19s21;s20;s22;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35s36;;s38;;;s40s41;s38;d3;d4;;;s3s40;s4s42;s39;s41;d46s47s50s51;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;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;s43;s43;s47;/rC:;-.5,-.866,0;-10.866,.768,0;-8.5,-.866,0;-2.5,4.3301,0;-10.866,21.768,0;-.5,.866,0;-1.5,-.866,0;-10.866,1.768,0;-7.5,-.866,0;-2,3.4641,0;-10.866,20.768,0;-1,1.7321,0;-2.5,-.866,0;-10.866,2.768,0;-6.5,-.866,0;-1.5,2.5981,0;-10.866,19.768,0;-3.5,-.866,0;-10.866,3.768,0;-5.5,-.866,0;-10.866,18.768,0;-4.5,-.866,0;-10.866,4.768,0;-10.866,17.768,0;-10.866,5.768,0;-10.866,16.768,0;-10.866,6.768,0;-10.866,15.768,0;-10.866,7.768,0;-10.866,14.768,0;-10.866,8.768,0;-10.866,13.768,0;-10.866,9.768,0;-10.866,12.768,0;-10.866,10.768,0;-10.866,11.768,0;-7,-4.7321,0;-8,-4.732,0;-10,-.732,0;-10,-2.732,0;-10,-1.732,0;-6,-4.7321,0;-11.732,.268,0;-9,0,0;-10,-5.732,0;-11,-4.732,0;-10,.268,0;-9,-1.732,0;-9,-4.732,0;-10,-3.732,0;-10,-4.732,0;.5,0,0;-.25,-1.299,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-11.366,21.768,0;-10.366,21.768,0;-10.866,22.268,0;-.933,.616,0;-.067,1.116,0;-1.5,-1.366,0;-1.5,-.366,0;-11.366,1.768,0;-10.366,1.768,0;-7.5,-.366,0;-7.5,-1.366,0;-1.567,3.7141,0;-2.433,3.2141,0;-10.366,20.768,0;-11.366,20.768,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-11.366,2.768,0;-10.366,2.768,0;-6.5,-.366,0;-6.5,-1.366,0;-1.067,2.8481,0;-1.933,2.3481,0;-10.366,19.768,0;-11.366,19.768,0;-3.5,-1.366,0;-3.5,-.366,0;-11.366,3.768,0;-10.366,3.768,0;-5.5,-.366,0;-5.5,-1.366,0;-10.366,18.768,0;-11.366,18.768,0;-4.5,-1.366,0;-4.5,-.366,0;-11.366,4.768,0;-10.366,4.768,0;-10.366,17.768,0;-11.366,17.768,0;-11.366,5.768,0;-10.366,5.768,0;-10.366,16.768,0;-11.366,16.768,0;-11.366,6.768,0;-10.366,6.768,0;-10.366,15.768,0;-11.366,15.768,0;-11.366,7.768,0;-10.366,7.768,0;-10.366,14.768,0;-11.366,14.768,0;-11.366,8.768,0;-10.366,8.768,0;-10.366,13.768,0;-11.366,13.768,0;-11.366,9.768,0;-10.366,9.768,0;-10.366,12.768,0;-11.366,12.768,0;-11.366,10.768,0;-10.366,10.768,0;-10.366,11.768,0;-11.366,11.768,0;-7,-4.2321,0;-7,-5.2321,0;-8,-5.232,0;-8,-4.232,0;-10.5,-.732,0;-9.5,-.732,0;-9.5,-2.732,0;-10.5,-2.732,0;-10.5,-1.732,0;-5.75,-4.299,0;-5.75,-5.1651,0;-11.25,-5.1651,0;
DuplicatesChEBI178445_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178445_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178445_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178445_s0_p0.sdf