CompChem-Database: details for selected entry

ChEBI185228_s0_p0 (99882)

FormulaC52H102NO10P
MW932.35
InChIKeyZBWPBTOSXKZGAM-IWCQHFETNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms166
Number_Heavy_Atoms64
Number_Rings0
Number_Bonds165
Rotat_Bonds56
Unbranched_Chain23
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP15.84
logP16.1112
PSA181.49
MR271.123
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-724.80433
PM7_Total_Energy_ev-11087.73294
PM7_Electronic_Energy_ev-161790.21848
PM7_Dipole_Debye3.46541
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.13
PM7_LUMO_Energy_ev-0.556
PM7_COSMO_Area_square_ang908.92
PM7_COSMO_Volue_cubic_ang1353.47
PM7_Electron_Affinity_ev0.556
PM7_Ionization_Energy_ev10.13
PM7_Energy_Gap_ev9.574
PM7_Global_Hardness_ev4.787
PM7_Global_Softness_ev0.20889910173386256
PM7_Chemical_Potential_ev-5.343
PM7_Electronigativity_ev5.343
PM7_Back_Donation_Energy_ev-1.19675
PM7_Electrophilicity_ev2.9817891163567998
OPENEYE_Name(2~{S})-2-amino-3-[[(2~{R})-3-docosanoyloxy-2-tetracosanoyloxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILESC(=O)(CCCCCCCCCCCCCCCCCCCCC)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)COC(=O)CCCCCCCCCCCCCCCCCCCCC
InChI1/C52H102NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-51(55)63-48(46-61-64(58,59)62-47-49(53)52(56)57)45-60-50(54)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h48-49H,3-47,53H2,1-2H3,(H,56,57)(H,58,59)/f/h56,58H
InChI_3D1S/C52H102NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-51(55)63-48(46-61-64(58,59)62-47-49(53)52(56)57)45-60-50(54)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h48-49H,3-47,53H2,1-2H3,(H,56,57)(H,58,59)/t48-,49+/m1/s1
AuxInfo1/1/N:5,4,9,8,13,12,17,16,21,20,25,24,29,28,33,32,37,36,41,40,45,44,47,46,42,43,38,39,34,35,30,31,26,27,22,23,18,19,14,15,10,11,6,7,49,50,48,52,51,1,2,3,53,54,55,56,58,57,59,60,63,62,61,64/E:(56,57)(58,59)/F:5,4,9,8,13,12,17,16,21,20,25,24,29,28,33,32,37,36,41,40,45,44,47,46,42,43,38,39,34,35,30,31,26,27,22,23,18,19,14,15,10,11,6,7,49,50,48,52,51,1,2,3,53,54,55,58,56,59,57,60,63,62,61,64/rA:166cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40s42;s41;s43;s45s46;;;;s3s48;s49s50;s51;d1;d2;d3;;s3;;s1s49;s2s52;s48;s50;d57s59s62s63;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;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s52;s53;s53;s58;s59;/rC:;-1.2321,2.5981,0;-1.0981,5.8301,0;15.4545,-11.2321,0;-21.1506,14.0981,0;-.5,-.866,0;-2.0981,3.0981,0;14.5884,-10.7321,0;-20.2846,13.5981,0;-1,-1.7321,0;-2.9641,3.5981,0;13.7224,-10.2321,0;-19.4186,13.0981,0;-.134,-2.2321,0;-3.8301,4.0981,0;12.8564,-9.7321,0;-18.5526,12.5981,0;.7321,-2.7321,0;-4.6962,4.5981,0;11.9904,-9.2321,0;-17.6865,12.0981,0;1.5981,-3.2321,0;-5.5622,5.0981,0;11.1243,-8.7321,0;-16.8205,11.5981,0;2.4641,-3.7321,0;-6.4282,5.5981,0;10.2583,-8.2321,0;-15.9545,11.0981,0;3.3301,-4.2321,0;-7.2942,6.0981,0;9.3923,-7.7321,0;-15.0885,10.5981,0;4.1962,-4.7321,0;-8.1603,6.5981,0;8.5263,-7.2321,0;-14.2224,10.0981,0;5.0622,-5.2321,0;-9.0263,7.0981,0;7.6603,-6.7321,0;-13.3564,9.5981,0;5.9282,-5.7321,0;-9.8923,7.5981,0;6.7942,-6.2321,0;-12.4904,9.0981,0;-10.7583,8.0981,0;-11.6244,8.5981,0;.268,6.1962,0;0,1.7321,0;1,3.4641,0;-.5981,6.6962,0;.5,2.5981,0;-1.4641,7.1962,0;1,0,0;-1.2321,1.5981,0;-2.0981,5.8301,0;2.5,6.0622,0;-.5981,4.9641,0;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;15.7045,-10.799,0;15.2045,-11.6651,0;15.8875,-11.4821,0;-21.4006,13.6651,0;-20.9006,14.5311,0;-21.5836,14.3481,0;-.067,-1.116,0;-.933,-.616,0;-2.3481,2.6651,0;-1.8481,3.5311,0;14.3384,-11.1651,0;14.8384,-10.299,0;-20.0346,14.0311,0;-20.5346,13.1651,0;-1.433,-1.4821,0;-1.25,-2.1651,0;-3.2141,3.1651,0;-2.7141,4.0311,0;13.4724,-10.6651,0;13.9724,-9.799,0;-19.1686,13.5311,0;-19.6686,12.6651,0;.116,-1.799,0;-.384,-2.6651,0;-4.0801,3.6651,0;-3.5801,4.5311,0;12.6064,-10.1651,0;13.1064,-9.299,0;-18.3026,13.0311,0;-18.8026,12.1651,0;.9821,-2.299,0;.4821,-3.1651,0;-4.9462,4.1651,0;-4.4462,5.0311,0;11.7404,-9.6651,0;12.2404,-8.799,0;-17.4365,12.5311,0;-17.9365,11.6651,0;1.8481,-2.799,0;1.3481,-3.6651,0;-5.8122,4.6651,0;-5.3122,5.5311,0;10.8743,-9.1651,0;11.3743,-8.299,0;-16.5705,12.0311,0;-17.0705,11.1651,0;2.7141,-3.299,0;2.2141,-4.1651,0;-6.6782,5.1651,0;-6.1782,6.0311,0;10.0083,-8.6651,0;10.5083,-7.799,0;-15.7045,11.5311,0;-16.2045,10.6651,0;3.5801,-3.799,0;3.0801,-4.6651,0;-7.5442,5.6651,0;-7.0442,6.5311,0;9.1423,-8.1651,0;9.6423,-7.299,0;-14.8385,11.0311,0;-15.3385,10.1651,0;4.4462,-4.299,0;3.9462,-5.1651,0;-8.4103,6.1651,0;-7.9103,7.0311,0;8.2763,-7.6651,0;8.7763,-6.799,0;-13.9724,10.5311,0;-14.4724,9.6651,0;5.3122,-4.799,0;4.8122,-5.6651,0;-9.2763,6.6651,0;-8.7763,7.5311,0;7.4102,-7.1651,0;7.9103,-6.299,0;-13.1064,10.0311,0;-13.6064,9.1651,0;6.1782,-5.299,0;5.6782,-6.1651,0;-10.1423,7.1651,0;-9.6423,8.0311,0;6.5442,-6.6651,0;7.0442,-5.799,0;-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;.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;-.3481,7.1292,0;.933,2.3481,0;-1.8971,6.9462,0;-1.4641,7.6962,0;-.8481,4.5311,0;3.299,4.9462,0;
DuplicatesChEBI185228_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185228_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185228_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185228_s0_p0.sdf