CompChem-Database: details for selected entry

ChEBI184774_s0_p0 (99469)

FormulaC45H90NO8P
MW804.18
InChIKeyCYIBKFAPULSYDY-SVWNECTQNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms145
Number_Heavy_Atoms55
Number_Rings0
Number_Bonds144
Rotat_Bonds48
Unbranched_Chain23
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors2
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP16.34
logP13.8786
PSA130.2
MR235.796
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-602.93065
PM7_Total_Energy_ev-9474.04293
PM7_Electronic_Energy_ev-130157.72905
PM7_Dipole_Debye4.83116
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.246
PM7_LUMO_Energy_ev-0.38
PM7_COSMO_Area_square_ang813.68
PM7_COSMO_Volue_cubic_ang1188.01
PM7_Electron_Affinity_ev0.38
PM7_Ionization_Energy_ev9.246
PM7_Energy_Gap_ev8.866
PM7_Global_Hardness_ev4.433
PM7_Global_Softness_ev0.22558087074216107
PM7_Chemical_Potential_ev-4.813
PM7_Electronigativity_ev4.813
PM7_Back_Donation_Energy_ev-1.10825
PM7_Electrophilicity_ev2.612786938867584
OPENEYE_Name[(1~{S})-1-[[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxymethyl]-2-pentadecanoyloxy-ethyl] tetracosanoate
SMILESC(=O)(CCCCCCCCCCCCCC)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO[P@](=O)(OCCNC)O)COC(=O)CCCCCCCCCCCCCC
InChI1/C45H90NO8P/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46-3)41-51-44(47)37-35-33-31-29-27-17-15-13-11-9-7-5-2/h43,46H,4-42H2,1-3H3,(H,49,50)/f/h49H
InChI_3D1S/C45H90NO8P/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46-3)41-51-44(47)37-35-33-31-29-27-17-15-13-11-9-7-5-2/h43,46H,4-42H2,1-3H3,(H,49,50)/t43-/m0/s1
AuxInfo1/1/N:4,3,5,9,8,13,12,17,16,21,20,25,24,29,28,32,30,34,36,38,40,39,37,35,33,31,26,27,22,23,18,19,14,15,10,11,6,7,41,42,43,44,45,1,2,46,47,48,49,50,51,53,54,52,55/E:(49,50)/F:4,3,5,9,8,13,12,17,16,21,20,25,24,29,28,32,30,34,36,38,40,39,37,35,33,31,26,27,22,23,18,19,14,15,10,11,6,7,41,42,43,44,45,1,2,46,47,48,50,49,51,53,54,52,55/rA:145cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26s28;s27;s29;s31;s32;s33;s34;s35;s36;s37;s38s39;;s41;;;s43s44;s5s41;d1;d2;;;s1s43;s2s45;s42;s44;d49s50s53s54;s3;s3;s3;s4;s4;s4;s5;s5;s5;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;s46;s50;/rC:;-1.2321,2.5981,0;-7,-12.1244,0;-21.1506,14.0981,0;-1.4641,8.1962,0;-.5,-.866,0;-2.0981,3.0981,0;-6.5,-11.2583,0;-20.2846,13.5981,0;-1,-1.7321,0;-2.9641,3.5981,0;-6,-10.3923,0;-19.4186,13.0981,0;-1.5,-2.5981,0;-3.8301,4.0981,0;-5.5,-9.5263,0;-18.5526,12.5981,0;-2,-3.4641,0;-4.6962,4.5981,0;-5,-8.6603,0;-17.6865,12.0981,0;-2.5,-4.3301,0;-5.5622,5.0981,0;-4.5,-7.7942,0;-16.8205,11.5981,0;-3,-5.1962,0;-6.4282,5.5981,0;-4,-6.9282,0;-15.9545,11.0981,0;-3.5,-6.0622,0;-7.2942,6.0981,0;-15.0885,10.5981,0;-8.1603,6.5981,0;-14.2224,10.0981,0;-9.0263,7.0981,0;-13.3564,9.5981,0;-9.8923,7.5981,0;-12.4904,9.0981,0;-10.7583,8.0981,0;-11.6244,8.5981,0;-.5981,6.6962,0;.268,6.1962,0;0,1.7321,0;1,3.4641,0;.5,2.5981,0;-1.4641,7.1962,0;1,0,0;-1.2321,1.5981,0;2.5,6.0622,0;2.866,4.6962,0;-.5,.866,0;-.366,3.0981,0;1.134,5.6962,0;1.5,4.3301,0;2,5.1962,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-7.25,-12.5574,0;-21.4006,13.6651,0;-20.9006,14.5311,0;-21.5836,14.3481,0;-.9641,8.1962,0;-1.9641,8.1962,0;-1.4641,8.6962,0;-.933,-.616,0;-.067,-1.116,0;-2.3481,2.6651,0;-1.8481,3.5311,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-20.0346,14.0311,0;-20.5346,13.1651,0;-1.433,-1.4821,0;-.567,-1.9821,0;-3.2141,3.1651,0;-2.7141,4.0311,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-19.1686,13.5311,0;-19.6686,12.6651,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-4.0801,3.6651,0;-3.5801,4.5311,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-18.3026,13.0311,0;-18.8026,12.1651,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-4.9462,4.1651,0;-4.4462,5.0311,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-17.4365,12.5311,0;-17.9365,11.6651,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-5.8122,4.6651,0;-5.3122,5.5311,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-16.5705,12.0311,0;-17.0705,11.1651,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-6.6782,5.1651,0;-6.1782,6.0311,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-15.7045,11.5311,0;-16.2045,10.6651,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-7.5442,5.6651,0;-7.0442,6.5311,0;-14.8385,11.0311,0;-15.3385,10.1651,0;-8.4103,6.1651,0;-7.9103,7.0311,0;-13.9724,10.5311,0;-14.4724,9.6651,0;-9.2763,6.6651,0;-8.7763,7.5311,0;-13.1064,10.0311,0;-13.6064,9.1651,0;-10.1423,7.1651,0;-9.6423,8.0311,0;-12.2404,9.5311,0;-12.7404,8.6651,0;-11.0083,7.6651,0;-10.5083,8.5311,0;-11.3744,9.0311,0;-11.8744,8.1651,0;-.8481,6.2631,0;-.3481,7.1292,0;.518,6.6292,0;.018,5.7631,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;-1.8971,6.9462,0;3.299,4.9462,0;
DuplicatesChEBI184774_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184774_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184774_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184774_s0_p0.sdf