CompChem-Database: details for selected entry

ChEBI186439_s0 (100969)

FormulaC49H100NO7P
MW846.31
InChIKeyDOCKGXUQHKFUDF-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms159
Number_Heavy_Atoms58
Number_Rings0
Number_Bonds158
Rotat_Bonds50
Unbranched_Chain22
Chiral_Centers1
ONatoms8
HB_Donor1
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors4
Lipinski_HB_Donors0
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP17.77
logP15.2281
PSA101.1
MR254.397
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-535.85752
PM7_Total_Energy_ev-9803.68861
PM7_Electronic_Energy_ev-121983.41571
PM7_Dipole_Debye17.8677
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.198
PM7_LUMO_Energy_ev-0.808
PM7_COSMO_Area_square_ang968.72
PM7_COSMO_Volue_cubic_ang1244.34
PM7_Electron_Affinity_ev0.808
PM7_Ionization_Energy_ev8.198
PM7_Energy_Gap_ev7.39
PM7_Global_Hardness_ev3.695
PM7_Global_Softness_ev0.2706359945872801
PM7_Chemical_Potential_ev-4.503
PM7_Electronigativity_ev4.503
PM7_Back_Donation_Energy_ev-0.92375
PM7_Electrophilicity_ev2.743844248985115
OPENEYE_Name[(2~{R})-2-henicosanoyloxy-3-icosoxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=O)(CCCCCCCCCCCCCCCCCCCC)OC(COCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCCCCCCCCCCCCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI1/C49H100NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-49(51)57-48(47-56-58(52,53)55-45-43-50(3,4)5)46-54-44-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h48H,6-47H2,1-5H3
InChI_3D1S/C49H100NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-49(51)57-48(47-56-58(52,53)55-45-43-50(3,4)5)46-54-44-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h48H,6-47H2,1-5H3/p+1/t48-/m1/s1
AuxInfo1/0/N:2,3,4,5,6,8,9,11,12,14,15,17,18,20,21,23,24,26,27,29,30,32,33,34,35,31,36,28,37,25,38,22,39,19,40,16,41,13,42,10,43,7,44,45,46,47,48,49,1,50,52,51,53,55,56,57,54,58/E:(3,4,5)(52,53)/CRV:50+1,52-1/rA:158cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31s32;s33;s35;s36;s37;s38;s39;s40;s41;s42;;s43;s44;;;s47s48;s4s5s6s44;;d1;;s1s49;s45s47;s46;s48;s51d53s56s57;s2;s2;s2;s3;s3;s3;s4;s4;s4;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;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;/rC:;14.5884,-10.7321,0;19.0526,-9.2679,0;2.634,8.2942,0;3,6.9282,0;1.268,7.9282,0;-.5,-.866,0;13.7224,-10.2321,0;18.1865,-8.7679,0;-1,-1.7321,0;12.8564,-9.7321,0;17.3205,-8.2679,0;-.134,-2.2321,0;11.9904,-9.2321,0;16.4545,-7.7679,0;.7321,-2.7321,0;11.1243,-8.7321,0;15.5885,-7.2679,0;1.5981,-3.2321,0;10.2583,-8.2321,0;14.7224,-6.7679,0;2.4641,-3.7321,0;9.3923,-7.7321,0;13.8564,-6.2679,0;3.3301,-4.2321,0;8.5263,-7.2321,0;12.9904,-5.7679,0;4.1962,-4.7321,0;7.6603,-6.7321,0;12.1244,-5.2679,0;5.0622,-5.2321,0;6.7942,-6.2321,0;11.2583,-4.7679,0;5.9282,-5.7321,0;10.3923,-4.2679,0;9.5263,-3.7679,0;8.6603,-3.2679,0;7.7942,-2.7679,0;6.9282,-2.2679,0;6.0622,-1.7679,0;5.1962,-1.2679,0;4.3301,-.7679,0;3.4641,-.2679,0;1.634,6.5622,0;2.5981,.2321,0;1.134,5.6962,0;.866,1.2321,0;-.866,2.2321,0;0,1.7321,0;2.134,7.4282,0;-.732,4.4641,0;1,0,0;1,3.4641,0;-.5,.866,0;1.7321,.7321,0;.634,4.8301,0;-.366,3.0981,0;.134,3.9641,0;14.8384,-10.299,0;14.3384,-11.1651,0;15.0215,-10.9821,0;18.8026,-9.701,0;19.3026,-8.8349,0;19.4856,-9.5179,0;2.201,8.5442,0;3.067,8.0442,0;2.884,8.7272,0;3.25,7.3612,0;2.75,6.4952,0;3.433,6.6782,0;1.018,7.4952,0;1.518,8.3612,0;.8349,8.1782,0;-.067,-1.116,0;-.933,-.616,0;13.4724,-10.6651,0;13.9724,-9.799,0;18.4365,-8.3349,0;17.9365,-9.201,0;-1.433,-1.4821,0;-1.25,-2.1651,0;12.6064,-10.1651,0;13.1064,-9.299,0;17.5705,-7.8349,0;17.0705,-8.701,0;.116,-1.799,0;-.384,-2.6651,0;11.7404,-9.6651,0;12.2404,-8.799,0;16.7045,-7.3349,0;16.2045,-8.201,0;.9821,-2.299,0;.4821,-3.1651,0;10.8743,-9.1651,0;11.3743,-8.299,0;15.8385,-6.8349,0;15.3385,-7.701,0;1.8481,-2.799,0;1.3481,-3.6651,0;10.0083,-8.6651,0;10.5083,-7.799,0;14.4724,-7.201,0;14.9724,-6.3349,0;2.7141,-3.299,0;2.2141,-4.1651,0;9.1423,-8.1651,0;9.6423,-7.299,0;13.6064,-6.701,0;14.1064,-5.8349,0;3.5801,-3.799,0;3.0801,-4.6651,0;8.2763,-7.6651,0;8.7763,-6.799,0;12.7404,-6.201,0;13.2404,-5.3349,0;4.4462,-4.299,0;3.9462,-5.1651,0;7.4102,-7.1651,0;7.9103,-6.299,0;11.8744,-5.701,0;12.3744,-4.8349,0;5.3122,-4.799,0;4.8122,-5.6651,0;6.5442,-6.6651,0;7.0442,-5.799,0;11.0083,-5.201,0;11.5083,-4.3349,0;6.1782,-5.299,0;5.6782,-6.1651,0;10.1423,-4.701,0;10.6423,-3.8349,0;9.2763,-4.201,0;9.7763,-3.3349,0;8.4103,-3.701,0;8.9103,-2.8349,0;7.5442,-3.201,0;8.0442,-2.3349,0;6.6782,-2.701,0;7.1782,-1.8349,0;5.8122,-2.201,0;6.3122,-1.3349,0;4.9462,-1.701,0;5.4462,-.8349,0;4.0801,-1.201,0;4.5801,-.3349,0;3.2141,-.701,0;3.7141,.1651,0;2.067,6.3122,0;1.201,6.8122,0;2.3481,-.201,0;2.8481,.6651,0;1.567,5.4462,0;.701,5.9462,0;1.116,1.6651,0;.616,.799,0;-1.299,2.4821,0;-1.116,1.799,0;.25,2.1651,0;
DuplicatesChEBI186439_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186439_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186439_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186439_s0.sdf