CompChem-Database: details for selected entry

ChEBI184445_s0 (99161)

FormulaC41H81O10P
MW765.06
InChIKeyOBXSLDOCKGRRBK-UXVJKGHBNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms133
Number_Heavy_Atoms52
Number_Rings0
Number_Bonds132
Rotat_Bonds44
Unbranched_Chain18
Chiral_Centers3
ONatoms10
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP12.86
logP10.7729
PSA158.63
MR216.09
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-664.80284
PM7_Total_Energy_ev-9264.95342
PM7_Electronic_Energy_ev-122293.34186
PM7_Dipole_Debye2.80932
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.109
PM7_LUMO_Energy_ev-0.606
PM7_COSMO_Area_square_ang734.07
PM7_COSMO_Volue_cubic_ang1087.82
PM7_Electron_Affinity_ev0.606
PM7_Ionization_Energy_ev10.109
PM7_Energy_Gap_ev9.503
PM7_Global_Hardness_ev4.7515
PM7_Global_Softness_ev0.2104598547827002
PM7_Chemical_Potential_ev-5.3575
PM7_Electronigativity_ev5.3575
PM7_Back_Donation_Energy_ev-1.187875
PM7_Electrophilicity_ev3.0203942176154897
OPENEYE_Name[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-[(10~{R})-10-methyldodecanoyl]oxy-ethyl] 20-methylhenicosanoate
SMILESC(=O)(CCCCCCCCC(C)CC)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C
Canonical_SMILESOC[C@@H](CO[P@@](=O)(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCC[C@@H](CC)C)O)O
InChI1/C41H81O10P/c1-5-37(4)29-25-21-18-19-22-26-30-40(44)48-34-39(35-50-52(46,47)49-33-38(43)32-42)51-41(45)31-27-23-17-15-13-11-9-7-6-8-10-12-14-16-20-24-28-36(2)3/h36-39,42-43H,5-35H2,1-4H3,(H,46,47)/f/h46H
InChI_3D1S/C41H81O10P/c1-5-37(4)29-25-21-18-19-22-26-30-40(44)48-34-39(35-50-52(46,47)49-33-38(43)32-42)51-41(45)31-27-23-17-15-13-11-9-7-6-8-10-12-14-16-20-24-28-36(2)3/h36-39,42-43H,5-35H2,1-4H3,(H,46,47)/t37-,38+,39-/m1/s1
AuxInfo1/1/N:3,4,5,6,9,22,21,23,20,24,19,25,18,26,17,27,15,16,14,29,28,12,13,30,31,10,11,32,33,7,8,34,36,35,37,38,39,40,41,1,2,45,46,42,43,44,47,48,50,51,49,52/E:(2,3)(46,47)/F:3,4,5,6,9,22,21,23,20,24,19,25,18,26,17,27,15,16,14,29,28,12,13,30,31,10,11,32,33,7,8,34,36,35,37,38,39,40,41,1,2,45,46,42,43,47,44,48,50,51,49,52/E:(2,3)/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s7;s8;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s16;s27;s29;s28;s30;s31;;;;;s4s5s32;s6s9s33;s34s36;s35s37;d1;d2;;s34;s40;;s1s35;s2s41;s36;s37;d44s47s50s51;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;s39;s40;s41;s45;s46;s47;/rC:;-1.2321,2.5981,0;-5.866,-8.1603,0;-17.1865,12.9641,0;-18.5526,12.5981,0;-5.7321,-5.9282,0;-.5,-.866,0;-2.0981,3.0981,0;-5.366,-7.2942,0;-1.366,-.366,0;-2.9641,3.5981,0;-1.866,-1.2321,0;-3.8301,4.0981,0;-2.366,-2.0981,0;-4.6962,4.5981,0;-2.866,-2.9641,0;-5.5622,5.0981,0;-6.4282,5.5981,0;-7.2942,6.0981,0;-8.1603,6.5981,0;-9.0263,7.0981,0;-9.8923,7.5981,0;-10.7583,8.0981,0;-11.6244,8.5981,0;-12.4904,9.0981,0;-13.3564,9.5981,0;-14.2224,10.0981,0;-3.366,-3.8301,0;-15.0885,10.5981,0;-15.9545,11.0981,0;-3.866,-4.6962,0;-16.8205,11.5981,0;-4.366,-5.5622,0;-1.4641,7.1962,0;0,1.7321,0;.268,6.1962,0;1,3.4641,0;-17.6865,12.0981,0;-4.866,-6.4282,0;-.5981,6.6962,0;.5,2.5981,0;1,0,0;-1.2321,1.5981,0;2.5,6.0622,0;-2.3301,7.6962,0;-.0981,7.5622,0;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;-6.299,-7.9103,0;-5.433,-8.4103,0;-6.116,-8.5933,0;-16.7535,12.7141,0;-17.6195,13.2141,0;-16.9365,13.3971,0;-18.3026,13.0311,0;-18.8026,12.1651,0;-18.9856,12.8481,0;-5.4821,-5.4952,0;-5.9821,-6.3612,0;-6.1651,-5.6782,0;-.067,-1.116,0;-.75,-1.299,0;-2.3481,2.6651,0;-1.8481,3.5311,0;-4.933,-7.5442,0;-5.799,-7.0442,0;-1.799,-.116,0;-1.116,.067,0;-3.2141,3.1651,0;-2.7141,4.0311,0;-1.433,-1.4821,0;-2.299,-.9821,0;-4.0801,3.6651,0;-3.5801,4.5311,0;-2.799,-1.8481,0;-1.933,-2.3481,0;-4.9462,4.1651,0;-4.4462,5.0311,0;-3.299,-2.7141,0;-2.433,-3.2141,0;-5.8122,4.6651,0;-5.3122,5.5311,0;-6.1782,6.0311,0;-6.6782,5.1651,0;-7.0442,6.5311,0;-7.5442,5.6651,0;-7.9103,7.0311,0;-8.4103,6.1651,0;-8.7763,7.5311,0;-9.2763,6.6651,0;-9.6423,8.0311,0;-10.1423,7.1651,0;-10.5083,8.5311,0;-11.0083,7.6651,0;-11.3744,9.0311,0;-11.8744,8.1651,0;-12.2404,9.5311,0;-12.7404,8.6651,0;-13.1064,10.0311,0;-13.6064,9.1651,0;-13.9724,10.5311,0;-14.4724,9.6651,0;-3.799,-3.5801,0;-2.933,-4.0801,0;-14.8385,11.0311,0;-15.3385,10.1651,0;-15.7045,11.5311,0;-16.2045,10.6651,0;-4.299,-4.4462,0;-3.433,-4.9462,0;-16.5705,12.0311,0;-17.0705,11.1651,0;-4.799,-5.3122,0;-3.933,-5.8122,0;-1.7141,6.7631,0;-1.2141,7.6292,0;.433,1.4821,0;-.433,1.9821,0;.518,6.6292,0;.018,5.7631,0;.567,3.7141,0;1.433,3.2141,0;-17.9365,11.6651,0;-4.433,-6.6782,0;-.8481,6.2631,0;.933,2.3481,0;-2.7631,7.4462,0;-.3481,7.9952,0;3.299,4.9462,0;
DuplicatesChEBI184445_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184445_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184445_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184445_s0.sdf