CompChem-Database: details for selected entry

ChEBI191298_s0 (105135)

FormulaC38H74NO8P
MW703.98
InChIKeyLPUZRKCOBURCPA-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms123
Number_Heavy_Atoms48
Number_Rings0
Number_Bonds122
Rotat_Bonds38
Unbranched_Chain17
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors0
OpenEye_HB_Acceptors4
Lipinski_HB_Donors0
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP10.7
logP10.2396
PSA118.17
MR201.246
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-505.47199
PM7_Total_Energy_ev-8394.92077
PM7_Electronic_Energy_ev-111894.42488
PM7_Dipole_Debye16.01418
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.247
PM7_LUMO_Energy_ev-0.723
PM7_COSMO_Area_square_ang633.17
PM7_COSMO_Volue_cubic_ang1021.43
PM7_Electron_Affinity_ev0.723
PM7_Ionization_Energy_ev8.247
PM7_Energy_Gap_ev7.524
PM7_Global_Hardness_ev3.762
PM7_Global_Softness_ev0.2658160552897395
PM7_Chemical_Potential_ev-4.485
PM7_Electronigativity_ev4.485
PM7_Back_Donation_Energy_ev-0.9405
PM7_Electrophilicity_ev2.6734748803827753
OPENEYE_Name[(2~{R})-3-dodecanoyloxy-2-[(~{Z})-octadec-9-enoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCCCCCCCC)CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
Canonical_SMILESCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI1/C38H74NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39(3,4)5)34-44-37(40)30-28-26-24-22-15-13-11-9-7-2/h18-19,36H,6-17,20-35H2,1-5H3
InChI_3D1S/C38H74NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39(3,4)5)34-44-37(40)30-28-26-24-22-15-13-11-9-7-2/h18-19,36H,6-17,20-35H2,1-5H3/p+1/b19-18-/t36-/m1/s1
AuxInfo1/0/N:5,6,7,8,9,14,15,20,21,26,27,29,31,23,33,17,11,2,1,10,16,32,22,30,28,24,25,18,19,12,13,34,35,36,37,38,3,4,39,41,42,40,43,44,46,47,45,48/E:(3,4,5)(42,43)/CRV:39+1,42-1/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;;s1;s2;s3;s4;s5;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s25;s23s26;s24;s27;s30;s31s32;;s34;;;s36s37;s7s8s9s34;;d3;d4;;s3s36;s4s38;s35;s37;s40d43s46s47;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;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;/rC:;-.5,-.866,0;-3.7679,9.7942,0;-4,6.9282,0;-8.5,-.866,0;5.7583,15.2942,0;-9.866,13.3564,0;-8.5,12.9904,0;-10.232,11.9904,0;-.5,.866,0;-1.5,-.866,0;-2.9019,10.2942,0;-3.5,6.0622,0;-7.5,-.866,0;4.8923,14.7942,0;-1,1.7321,0;-2.5,-.866,0;-2.0359,10.7942,0;-3,5.1962,0;-6.5,-.866,0;4.0263,14.2942,0;-1.5,2.5981,0;-3.5,-.866,0;-1.1699,11.2942,0;-2.5,4.3301,0;-5.5,-.866,0;3.1603,13.7942,0;-2,3.4641,0;-4.5,-.866,0;-.3038,11.7942,0;2.2942,13.2942,0;.5622,12.2942,0;1.4282,12.7942,0;-8.866,11.6244,0;-8.366,10.7583,0;-4.634,8.2942,0;-6.366,7.2942,0;-5.5,7.7942,0;-9.366,12.4904,0;-8.232,8.5263,0;-4.634,10.2942,0;-3.5,7.7942,0;-6.5,9.5263,0;-3.7679,8.7942,0;-5,6.9282,0;-7.866,9.8923,0;-6.866,8.1603,0;-7.366,9.0263,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;5.5083,15.7272,0;6.0083,14.8612,0;6.1913,15.5442,0;-10.299,13.1064,0;-9.433,13.6064,0;-10.116,13.7894,0;-8.25,12.5574,0;-8.75,13.4234,0;-8.067,13.2404,0;-9.982,11.5574,0;-10.482,12.4234,0;-10.6651,11.7404,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-3.1519,10.7272,0;-2.6519,9.8612,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.5,-.366,0;-7.5,-1.366,0;5.1423,14.3612,0;4.6423,15.2272,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-2.2859,11.2272,0;-1.7859,10.3612,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.5,-.366,0;-6.5,-1.366,0;4.2763,13.8612,0;3.7763,14.7272,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-1.4199,11.7272,0;-.9199,10.8612,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.5,-.366,0;-5.5,-1.366,0;3.4103,13.3612,0;2.9103,14.2272,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;-.5538,12.2272,0;-.0538,11.3612,0;2.5442,12.8612,0;2.0442,13.7272,0;.3122,12.7272,0;.8122,11.8612,0;1.6782,12.3612,0;1.1782,13.2272,0;-9.299,11.3744,0;-8.433,11.8744,0;-7.933,11.0083,0;-8.799,10.5083,0;-4.884,8.7272,0;-4.384,7.8612,0;-6.799,7.0442,0;-6.116,6.8612,0;-5.75,8.2272,0;
DuplicatesChEBI191298_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191298_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191298_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191298_s0.sdf