CompChem-Database: details for selected entry

ChEBI191304_s0_t0 (105141)

FormulaC38H72O10P
MW719.95
InChIKeyNRPCMFUUFGFRNM-AYONDNMINA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms122
Number_Heavy_Atoms49
Number_Rings0
Number_Bonds121
Rotat_Bonds42
Unbranched_Chain15
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors2
OpenEye_HB_Acceptors6
Lipinski_HB_Donors2
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP10.54
logP9.6668
PSA158.63
MR201.195
ABS0.11
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-679.40676
PM7_Total_Energy_ev-8776.37036
PM7_Electronic_Energy_ev-111575.9024
PM7_Dipole_Debye27.66448
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-5.298
PM7_LUMO_Energy_ev2.712
PM7_COSMO_Area_square_ang674.82
PM7_COSMO_Volue_cubic_ang997.99
PM7_Electron_Affinity_ev-2.712
PM7_Ionization_Energy_ev5.298
PM7_Energy_Gap_ev8.01
PM7_Global_Hardness_ev4.005
PM7_Global_Softness_ev0.24968789013732834
PM7_Chemical_Potential_ev-1.293
PM7_Electronigativity_ev1.293
PM7_Back_Donation_Energy_ev-1.00125
PM7_Electrophilicity_ev0.20872022471910112
OPENEYE_Name[(2~{S})-2,3-dihydroxypropyl] [(2~{R})-3-hexadecanoyloxy-2-[(~{E})-hexadec-3-enoyl]oxy-propyl] phosphate
SMILESC(=CCCCCCCCCCCCC)CC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC(CO)O
Canonical_SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)C/C=C/CCCCCCCCCCCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI1/C38H73O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h26,28,35-36,39-40H,3-25,27,29-34H2,1-2H3,(H,43,44)/p-1/fC38H72O10P/q-1
InChI_3D1S/C38H73O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h26,28,35-36,39-40H,3-25,27,29-34H2,1-2H3,(H,43,44)/b28-26+/t35-,36+/m0/s1
AuxInfo1/1/N:6,5,11,10,15,14,19,18,23,22,27,26,30,28,32,24,31,20,29,16,25,12,21,8,17,2,13,1,9,7,33,35,34,36,37,38,4,3,43,44,41,40,39,42,45,47,48,46,49/E:(43,44)/F:m/E:m/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1s3;s2;s4;s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24s26;s25;s27;s29;s30s31;;;;;s33s35;s34s36;;d3;d4;;s33;s37;s4s34;s3s38;s35;s36;s39d42s47s48;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;s38;s43;s44;/rC:;-.5,-.866,0;-1,1.7321,0;-.7679,4.5981,0;5.5,-11.2583,0;12.2224,12.0981,0;-.5,.866,0;0,-1.7321,0;.0981,5.0981,0;5,-10.3923,0;11.3564,11.5981,0;.5,-2.5981,0;.9641,5.5981,0;4.5,-9.5263,0;10.4904,11.0981,0;1,-3.4641,0;1.8301,6.0981,0;4,-8.6603,0;9.6244,10.5981,0;1.5,-4.3301,0;2.6962,6.5981,0;3.5,-7.7942,0;8.7583,10.0981,0;2,-5.1962,0;3.5622,7.0981,0;3,-6.9282,0;7.8923,9.5981,0;2.5,-6.0622,0;4.4282,7.5981,0;7.0263,9.0981,0;5.2942,8.0981,0;6.1603,8.5981,0;-8.5622,-.9019,0;-1.634,3.0981,0;-6.8301,.0981,0;-3.366,2.0981,0;-7.6962,-.4019,0;-2.5,2.5981,0;-4.5981,.2321,0;-.5,2.5981,0;-1.634,5.0981,0;-5.5981,1.9641,0;-9.4282,-1.4019,0;-8.1962,.4641,0;-.7679,3.5981,0;-2,1.7321,0;-5.9641,.5981,0;-4.2321,1.5981,0;-5.0981,1.0981,0;.5,0,0;-1,-.866,0;5.933,-11.0083,0;5.067,-11.5083,0;5.75,-11.6913,0;11.9724,12.5311,0;12.4724,11.6651,0;12.6555,12.3481,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-.1519,5.5311,0;.3481,4.6651,0;4.567,-10.6423,0;5.433,-10.1423,0;11.6064,11.1651,0;11.1064,12.0311,0;.933,-2.3481,0;.067,-2.8481,0;.7141,6.0311,0;1.2141,5.1651,0;4.067,-9.7763,0;4.933,-9.2763,0;10.7404,10.6651,0;10.2404,11.5311,0;1.433,-3.2141,0;.567,-3.7141,0;1.5801,6.5311,0;2.0801,5.6651,0;3.567,-8.9103,0;4.433,-8.4103,0;9.8744,10.1651,0;9.3744,11.0311,0;1.933,-4.0801,0;1.067,-4.5801,0;2.4462,7.0311,0;2.9462,6.1651,0;3.067,-8.0442,0;3.933,-7.5442,0;9.0083,9.6651,0;8.5083,10.5311,0;2.433,-4.9462,0;1.567,-5.4462,0;3.3122,7.5311,0;3.8122,6.6651,0;2.567,-7.1782,0;3.433,-6.6782,0;8.1423,9.1651,0;7.6423,10.0311,0;2.933,-5.8122,0;2.067,-6.3122,0;4.1782,8.0311,0;4.6782,7.1651,0;7.2763,8.6651,0;6.7763,9.5311,0;5.0442,8.5311,0;5.5442,7.6651,0;6.4103,8.1651,0;5.9103,9.0311,0;-8.3122,-1.3349,0;-8.8122,-.4689,0;-1.884,3.5311,0;-1.384,2.6651,0;-7.0801,.5311,0;-6.5801,-.3349,0;-3.116,1.6651,0;-3.616,2.5311,0;-7.4462,-.8349,0;-2.75,3.0311,0;-9.4282,-1.9019,0;-8.6962,.4641,0;
DuplicatesChEBI191304_s0_t0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191304_s0_t0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191304_s0_t0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191304_s0_t0.sdf