CompChem-Database: details for selected entry

ChEBI34862 (11303)

FormulaC66H125NO5
MW1012.72
InChIKeyCJKGLEVYDCRGBX-PERKHPPCNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms197
Number_Heavy_Atoms72
Number_Rings0
Number_Bonds196
Rotat_Bonds64
Unbranched_Chain30
Chiral_Centers2
ONatoms6
HB_Donor3
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors3
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP24.02
logP20.7521
PSA95.86
MR324.564
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-467.24488
PM7_Total_Energy_ev-11462.77677
PM7_Electronic_Energy_ev-183926.41495
PM7_Dipole_Debye7.67953
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.307
PM7_LUMO_Energy_ev0.539
PM7_COSMO_Area_square_ang1046.92
PM7_COSMO_Volue_cubic_ang1579.48
PM7_Electron_Affinity_ev-0.539
PM7_Ionization_Energy_ev9.307
PM7_Energy_Gap_ev9.846
PM7_Global_Hardness_ev4.923
PM7_Global_Softness_ev0.20312817387771684
PM7_Chemical_Potential_ev-4.384
PM7_Electronigativity_ev4.384
PM7_Back_Donation_Energy_ev-1.23075
PM7_Electrophilicity_ev1.952006500101564
OPENEYE_Name[30-[[(~{E},1~{S},2~{R})-2-hydroxy-1-(hydroxymethyl)heptadec-3-enyl]amino]-30-oxo-triacontyl] (9~{Z},12~{Z})-octadeca-9,12-dienoate
SMILESC(=CCCCCC)CC=CCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(C=CCCCCCCCCCCCCC)O
Canonical_SMILESCCCCC/C=CC/C=CCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)CO
InChI1/C66H125NO5/c1-3-5-7-9-11-13-15-17-31-36-40-44-48-52-56-60-66(71)72-61-57-53-49-45-41-37-33-30-28-26-24-22-20-18-19-21-23-25-27-29-32-35-39-43-47-51-55-59-65(70)67-63(62-68)64(69)58-54-50-46-42-38-34-16-14-12-10-8-6-4-2/h11,13,17,31,54,58,63-64,68-69H,3-10,12,14-16,18-30,32-53,55-57,59-62H2,1-2H3,(H,67,70)/f/h67H
InChI_3D1S/C66H125NO5/c1-3-5-7-9-11-13-15-17-31-36-40-44-48-52-56-60-66(71)72-61-57-53-49-45-41-37-33-30-28-26-24-22-20-18-19-21-23-25-27-29-32-35-39-43-47-51-55-59-65(70)67-63(62-68)64(69)58-54-50-46-42-38-34-16-14-12-10-8-6-4-2/h11,13,17,31,54,58,63-64,68-69H,3-10,12,14-16,18-30,32-53,55-57,59-62H2,1-2H3,(H,67,70)/b13-11-,31-17-,58-54+/t63-,64+/m0/s1
AuxInfo1/1/N:9,10,17,18,24,25,19,30,12,34,3,37,1,40,11,38,2,49,48,50,47,51,46,52,45,53,44,54,43,55,4,42,56,35,41,13,57,32,39,20,58,27,36,26,59,21,33,31,60,14,28,29,61,5,22,23,62,6,15,16,63,64,66,65,7,8,67,70,71,68,69,72/F:m/rA:197cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;s1s2;s3;s4;s5;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17s19;s18;s20;s21;s22;s23;s25;s26s29;s27;s28;s30;s32;s33;s34;s35;s36;s37s38;s39;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;;s6;s64s65;s7s66;d7;d8;s64;s65;s8s63;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;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;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61;s61;s62;s62;s63;s63;s64;s64;s65;s66;s67;s70;s71;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-17.9019,37.7391,0;-18.7679,38.2391,0;-20.5,35.5071,0;-6,8.6603,0;2,-5.1962,0;-6.6435,44.2391,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-17.0359,38.2391,0;-20,34.641,0;-5.5,7.7942,0;1.5,-4.3301,0;-7.5096,43.7391,0;.5,-2.5981,0;-3,3.4641,0;-16.1698,38.7391,0;-19.5,33.775,0;-5,6.9282,0;1,-3.4641,0;-8.3756,43.2391,0;-3.5,4.3301,0;-15.3038,39.2391,0;-19,32.909,0;-4.5,6.0622,0;-9.2416,42.7391,0;-4,5.1962,0;-14.4378,39.7391,0;-18.5,32.0429,0;-10.1076,42.2391,0;-13.5718,40.2391,0;-18,31.1769,0;-10.9737,41.7391,0;-12.7057,40.7391,0;-17.5,30.3109,0;-11.8397,41.2391,0;-17,29.4449,0;-16.5,28.5788,0;-16,27.7128,0;-15.5,26.8468,0;-15,25.9808,0;-14.5,25.1147,0;-14,24.2487,0;-13.5,23.3827,0;-13,22.5167,0;-12.5,21.6506,0;-12,20.7846,0;-11.5,19.9186,0;-11,19.0526,0;-10.5,18.1865,0;-10,17.3205,0;-9.5,16.4545,0;-9,15.5885,0;-8.5,14.7224,0;-8,13.8564,0;-7.5,12.9904,0;-7,12.1244,0;-6.5,11.2583,0;-6,10.3923,0;-21.366,36.7391,0;-19.6339,37.7391,0;-20.5,37.2391,0;-20,36.3731,0;-21.5,35.5071,0;-7,8.6603,0;-22.232,36.2391,0;-20.1339,38.6051,0;-5.5,9.5263,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;-17.9019,37.2391,0;-18.7679,38.7391,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-6.8935,44.6721,0;-6.3935,43.806,0;-6.2105,44.4891,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;-17.2859,38.6721,0;-16.7859,37.8061,0;-20.433,34.391,0;-19.567,34.891,0;-5.933,7.5442,0;-5.067,8.0442,0;1.933,-4.0801,0;1.067,-4.5801,0;-7.2596,43.306,0;-7.7596,44.1721,0;.067,-2.8481,0;.933,-2.3481,0;-2.567,3.7141,0;-3.433,3.2141,0;-16.4198,39.1721,0;-15.9198,38.3061,0;-19.933,33.525,0;-19.067,34.025,0;-5.433,6.6782,0;-4.567,7.1782,0;1.433,-3.2141,0;.567,-3.7141,0;-8.1256,42.806,0;-8.6256,43.6721,0;-3.067,4.5801,0;-3.933,4.0801,0;-15.5538,39.6721,0;-15.0538,38.8061,0;-19.433,32.659,0;-18.567,33.159,0;-4.933,5.8122,0;-4.067,6.3122,0;-8.9916,42.306,0;-9.4916,43.1721,0;-3.567,5.4462,0;-4.433,4.9462,0;-14.6878,40.1721,0;-14.1878,39.3061,0;-18.933,31.793,0;-18.067,32.2929,0;-9.8576,41.8061,0;-10.3576,42.6721,0;-13.8218,40.6721,0;-13.3218,39.8061,0;-18.433,30.9269,0;-17.567,31.4269,0;-10.7237,41.3061,0;-11.2237,42.1721,0;-12.9557,41.1721,0;-12.4557,40.3061,0;-17.933,30.0609,0;-17.067,30.5609,0;-11.5897,40.8061,0;-12.0897,41.6721,0;-17.433,29.1949,0;-16.567,29.6949,0;-16.933,28.3288,0;-16.067,28.8288,0;-16.433,27.4628,0;-15.567,27.9628,0;-15.933,26.5968,0;-15.067,27.0968,0;-15.433,25.7308,0;-14.567,26.2308,0;-14.933,24.8647,0;-14.067,25.3647,0;-14.433,23.9987,0;-13.567,24.4987,0;-13.933,23.1327,0;-13.067,23.6327,0;-13.433,22.2667,0;-12.567,22.7667,0;-12.933,21.4006,0;-12.067,21.9006,0;-12.433,20.5346,0;-11.567,21.0346,0;-11.933,19.6686,0;-11.067,20.1686,0;-11.433,18.8026,0;-10.567,19.3026,0;-10.933,17.9365,0;-10.067,18.4365,0;-10.433,17.0705,0;-9.567,17.5705,0;-9.933,16.2045,0;-9.067,16.7045,0;-9.433,15.3385,0;-8.567,15.8385,0;-8.933,14.4724,0;-8.067,14.9724,0;-8.433,13.6064,0;-7.567,14.1064,0;-7.933,12.7404,0;-7.067,13.2404,0;-7.433,11.8744,0;-6.567,12.3744,0;-6.933,11.0083,0;-6.067,11.5083,0;-6.433,10.1423,0;-5.567,10.6423,0;-21.616,37.1721,0;-21.116,36.3061,0;-19.3839,37.3061,0;-20.75,37.6721,0;-19.5,36.3731,0;-22.665,36.4891,0;-19.8839,39.0382,0;
DuplicatesChEBI34862
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34862.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34862.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34862.sdf