CompChem-Database: details for selected entry

ChEBI192230_s0 (105881)

FormulaC45H86O16P2
MW945.11
InChIKeyUZWGFITUPMCWTF-KOJQXOCVNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms149
Number_Heavy_Atoms63
Number_Rings1
Number_Bonds149
Rotat_Bonds50
Unbranched_Chain17
Chiral_Centers7
ONatoms16
HB_Donor7
HB_Acceptor11
OpenEye_HB_Donors7
OpenEye_HB_Acceptors8
Lipinski_HB_Donors7
Lipinski_HB_Acceptors16
Lipinski_Violations4
XLogP30
XLogP10.43
logP9.1777
PSA275.66
MR247.126
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-989.83138
PM7_Total_Energy_ev-11774.03078
PM7_Electronic_Energy_ev-166565.47967
PM7_Dipole_Debye6.00555
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.593
PM7_LUMO_Energy_ev-0.892
PM7_COSMO_Area_square_ang825.72
PM7_COSMO_Volue_cubic_ang1237.37
PM7_Electron_Affinity_ev0.892
PM7_Ionization_Energy_ev9.593
PM7_Energy_Gap_ev8.701
PM7_Global_Hardness_ev4.3505
PM7_Global_Softness_ev0.22985863693828296
PM7_Chemical_Potential_ev-5.2425
PM7_Electronigativity_ev5.2425
PM7_Back_Donation_Energy_ev-1.087625
PM7_Electrophilicity_ev3.158695121250431
OPENEYE_Name[(2~{R})-3-[hydroxy-[(1~{S},2~{S},3~{S},4~{R},5~{R},6~{R})-2,3,4,6-tetrahydroxy-5-phosphonooxy-cyclohexoxy]phosphoryl]oxy-2-[(~{Z})-octadec-11-enoyl]oxy-propyl] octadecanoate
SMILESC(=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)O)O)O)CCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC/C=CCCCCCC)CO[P@@](=O)(O[C@H]1[C@@H](O)[C@@H](O)[C@H]([C@H]([C@H]1O)OP(=O)(O)O)O)O
InChI1/C45H86O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)57-35-37(59-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)41(49)44(43(45)51)60-62(52,53)54/h14,16,37,40-45,48-51H,3-13,15,17-36H2,1-2H3,(H,55,56)(H2,52,53,54)/f/h52-53,55H
InChI_3D1S/C45H86O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)57-35-37(59-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)41(49)44(43(45)51)60-62(52,53)54/h14,16,37,40-45,48-51H,3-13,15,17-36H2,1-2H3,(H,55,56)(H2,52,53,54)/b16-14-/t37-,40+,41-,42+,43-,44-,45+/m1/s1
AuxInfo1/1/N:12,11,18,17,24,23,29,25,33,19,36,13,38,1,40,2,42,14,41,20,39,26,37,30,35,34,31,32,27,28,21,22,15,16,43,44,45,3,4,5,6,7,8,9,10,46,47,50,51,52,53,48,54,55,49,56,57,61,58,59,60,62,63/E:(52,53,54)(55,56)/F:12,11,18,17,24,23,29,25,33,19,36,13,38,1,40,2,42,14,41,20,39,26,37,30,35,34,31,32,27,28,21,22,15,16,43,44,45,3,4,5,6,7,8,9,10,46,47,50,51,52,53,54,55,48,56,49,57,61,58,59,60,62,63/E:(52,53)/rA:149cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s5;s5;;s6s8;s7s8;;;s1;s2;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19s23;s20;s21;s22;s24;s26;s27;s28;s29;s30s32;s31;s33;s35;s36;s37;s38;s39;s40s41;;;s43s44;d3;d4;;;s5;s6;s7;s8;;;;s3s43;s4s45;s9;s10;s44;d48s54s55s59;d49s56s60s61;s1;s2;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;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;s50;s51;s52;s53;s54;s55;s56;/rC:8.7373,-3.7045,0;9.0774,-2.7641,0;3.4757,6.4213,0;2.6345,4.8836,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;5.5577,-7.6908,0;16.4769,17.3742,0;9.3816,-4.4693,0;8.4331,-1.9994,0;4.2404,7.0655,0;3.2788,4.1189,0;6.3225,-7.0465,0;15.7121,16.7299,0;8.6168,-5.1136,0;7.7889,-1.2346,0;5.0052,7.7098,0;3.9231,3.3541,0;7.0872,-6.4022,0;14.9473,16.0857,0;7.852,-5.7579,0;7.1446,-.4698,0;5.77,8.3541,0;4.5674,2.5893,0;14.1826,15.4414,0;6.5003,.295,0;6.5348,8.9984,0;5.2117,1.8245,0;13.4178,14.7971,0;5.856,1.0598,0;7.2996,9.6427,0;12.653,14.1528,0;8.0643,10.287,0;11.8882,13.5085,0;8.8291,10.9313,0;11.1235,12.8642,0;9.5939,11.5756,0;10.3587,12.2199,0;1.7705,6.1171,0;.241,4.8285,0;1.0057,5.4728,0;3.6513,5.4368,0;2.9747,5.824,0;3.8224,1.0156,0;-2.0534,2.8957,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;-2.5903,1.1954,0;1.4725,3.1448,0;3.0101,-.1421,0;2.6648,1.8279,0;-1.9329,4.3047,0;2.5353,6.7614,0;1.65,4.7081,0;1.8525,.6702,0;-.6443,2.7752,0;-.5238,4.1843,0;2.8375,.8429,0;-1.2886,3.54,0;8.245,-3.7923,0;9.5697,-2.6763,0;-1.36,.5838,0;-.321,-.3833,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;.3221,2.3928,0;5.2355,-7.3084,0;5.8798,-8.0731,0;5.1753,-8.0129,0;16.799,16.9919,0;16.1548,17.7566,0;16.8593,17.6964,0;9.7037,-4.8517,0;9.764,-4.1471,0;8.0508,-2.3215,0;8.8155,-1.6772,0;4.5626,6.6832,0;3.9183,7.4479,0;3.6612,4.441,0;2.8964,3.7967,0;6.6446,-7.4288,0;6.0003,-6.6641,0;15.39,17.1123,0;16.0343,16.3476,0;8.2946,-4.7312,0;8.9389,-5.496,0;7.4065,-1.5567,0;8.1712,-.9124,0;5.3274,7.3275,0;4.6831,8.0922,0;4.3055,3.6762,0;3.5407,3.0319,0;7.4094,-6.7846,0;6.7651,-6.0198,0;14.6252,16.468,0;15.2695,15.7033,0;7.5299,-5.3755,0;8.1742,-6.1403,0;6.7622,-.792,0;7.5269,-.1477,0;6.0922,7.9717,0;5.4479,8.7365,0;4.9498,2.9115,0;4.185,2.2672,0;13.8604,15.8238,0;14.5047,15.059,0;6.1179,-.0272,0;6.8827,.6171,0;6.8569,8.616,0;6.2126,9.3808,0;5.5941,2.1467,0;4.8293,1.5024,0;13.0956,15.1795,0;13.7399,14.4147,0;5.4736,.7376,0;6.2384,1.3819,0;7.6217,9.2603,0;6.9774,10.0251,0;12.3309,14.5352,0;12.9752,13.7704,0;8.3865,9.9046,0;7.7422,10.6694,0;11.5661,13.8909,0;12.2104,13.1261,0;9.1513,10.5489,0;8.507,11.3137,0;10.8013,13.2466,0;11.4456,12.4818,0;9.916,11.1932,0;9.2718,11.958,0;10.0365,12.6023,0;10.6808,11.8375,0;2.0927,5.7347,0;1.4484,6.4995,0;.5631,4.4462,0;-.0812,5.2109,0;.6836,5.8552,0;-1.9551,-1.2359,0;.9521,-1.8113,0;-2.9125,1.5778,0;1.1526,3.5291,0;3.4798,-.3135,0;2.1951,1.9993,0;-2.4251,4.2169,0;
DuplicatesChEBI192230_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192230_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192230_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192230_s0.sdf