CompChem-Database: details for selected entry

ChEBI178654_s0_p7 (94759)

FormulaC42H81NO10P
MW791.08
InChIKeyGJYVTUCBLWPUAE-HVSJPBBVNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms137
Number_Heavy_Atoms54
Number_Rings0
Number_Bonds136
Rotat_Bonds46
Unbranched_Chain19
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors1
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP10.95
logP10.7931
PSA183.11
MR224.31
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-722.8945
PM7_Total_Energy_ev-9576.77716
PM7_Electronic_Energy_ev-134177.05615
PM7_Dipole_Debye22.44492
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.296
PM7_LUMO_Energy_ev2.702
PM7_COSMO_Area_square_ang691.55
PM7_COSMO_Volue_cubic_ang1135.06
PM7_Electron_Affinity_ev-2.702
PM7_Ionization_Energy_ev6.296
PM7_Energy_Gap_ev8.998
PM7_Global_Hardness_ev4.499
PM7_Global_Softness_ev0.2222716159146477
PM7_Chemical_Potential_ev-1.797
PM7_Electronigativity_ev1.797
PM7_Back_Donation_Energy_ev-1.12475
PM7_Electrophilicity_ev0.3588807512780618
OPENEYE_Name(2~{S})-2-azaniumyl-3-[[(2~{R})-3-hexadecanoyloxy-2-icosanoyloxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILESC(=O)(CCCCCCCCCCCCCCC)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)COC(=O)CCCCCCCCCCCCCCC
InChI1/C42H82NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h38-39H,3-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/fC42H81NO10P/h43H/q-1
InChI_3D1S/C42H82NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h38-39H,3-37,43H2,1-2H3,(H,46,47)(H,48,49)/p+1/t38-,39+/m1/s1
AuxInfo1/1/N:5,4,9,8,13,12,17,16,21,20,25,24,29,28,33,32,35,37,36,34,30,31,26,27,22,23,18,19,14,15,10,11,6,7,39,40,38,42,41,1,2,3,43,44,45,46,48,47,49,50,53,52,51,54/E:(46,47)(48,49)/F:m/E:m/rA:135cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28s30;s29;s31;s33;s34;s35s36;;;;s3s38;s39s40;s41;d1;d2;d3;;s3;;s1s39;s2s42;s38;s40;d47s49s52s53;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;s42;s43;s43;s43;/rC:;-1.2321,2.5981,0;4.366,7.2942,0;-7.5,-12.9904,0;-11.0981,-12.4904,0;-.5,-.866,0;-2.0981,3.0981,0;-7,-12.1244,0;-10.5981,-11.6244,0;-1,-1.7321,0;-2.5981,2.2321,0;-6.5,-11.2583,0;-10.0981,-10.7583,0;-1.5,-2.5981,0;-3.0981,1.366,0;-6,-10.3923,0;-9.5981,-9.8923,0;-2,-3.4641,0;-3.5981,.5,0;-5.5,-9.5263,0;-9.0981,-9.0263,0;-2.5,-4.3301,0;-4.0981,-.366,0;-5,-8.6603,0;-8.5981,-8.1603,0;-3,-5.1962,0;-4.5981,-1.2321,0;-4.5,-7.7942,0;-8.0981,-7.2942,0;-3.5,-6.0622,0;-5.0981,-2.0981,0;-4,-6.9282,0;-7.5981,-6.4282,0;-5.5981,-2.9641,0;-7.0981,-5.5622,0;-6.0981,-3.8301,0;-6.5981,-4.6962,0;3,6.9282,0;0,1.7321,0;1,3.4641,0;3.5,7.7942,0;.5,2.5981,0;4,8.6603,0;1,0,0;-1.2321,1.5981,0;4.366,6.2942,0;1.134,5.6962,0;5.2321,7.7942,0;2.866,4.6962,0;-.5,.866,0;-.366,3.0981,0;2.5,6.0622,0;1.5,4.3301,0;2,5.1962,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-10.6651,-12.7404,0;-11.5311,-12.2404,0;-11.3481,-12.9234,0;-.067,-1.116,0;-.933,-.616,0;-2.5311,3.3481,0;-1.8481,3.5311,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-11.0311,-11.3744,0;-10.1651,-11.8744,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.1651,1.9821,0;-3.0311,2.4821,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-10.5311,-10.5083,0;-9.6651,-11.0083,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.6651,1.116,0;-3.5311,1.616,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-10.0311,-9.6423,0;-9.1651,-10.1423,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.1651,.25,0;-4.0311,.75,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-9.5311,-8.7763,0;-8.6651,-9.2763,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-3.6651,-.616,0;-4.5311,-.116,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-9.0311,-7.9103,0;-8.1651,-8.4103,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.1651,-1.4821,0;-5.0311,-.9821,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-8.5311,-7.0442,0;-7.6651,-7.5442,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-4.6651,-2.3481,0;-5.5311,-1.8481,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-8.0311,-6.1782,0;-7.1651,-6.6782,0;-5.1651,-3.2141,0;-6.0311,-2.7141,0;-7.5311,-5.3122,0;-6.6651,-5.8122,0;-5.6651,-4.0801,0;-6.5311,-3.5801,0;-7.0311,-4.4461,0;-6.1651,-4.9462,0;3.433,6.6782,0;2.567,7.1782,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;3.067,8.0442,0;.933,2.3481,0;3.567,8.9103,0;4.433,8.4103,0;4.25,9.0933,0;
DuplicatesChEBI178654_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178654_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178654_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178654_s0_p7.sdf