CompChem-Database: details for selected entry

ChEBI183145_s0 (98000)

FormulaC50H89O13P
MW929.22
InChIKeyBRLBRAMTZAOXIK-VOTGCYKTNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms153
Number_Heavy_Atoms64
Number_Rings1
Number_Bonds153
Rotat_Bonds49
Unbranched_Chain21
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP11.29
logP10.3392
PSA219.32
MR258.828
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-737.92103
PM7_Total_Energy_ev-11362.67487
PM7_Electronic_Energy_ev-162905.13323
PM7_Dipole_Debye3.83689
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.587
PM7_LUMO_Energy_ev-0.373
PM7_COSMO_Area_square_ang861.18
PM7_COSMO_Volue_cubic_ang1292.78
PM7_Electron_Affinity_ev0.373
PM7_Ionization_Energy_ev9.587
PM7_Energy_Gap_ev9.214
PM7_Global_Hardness_ev4.607
PM7_Global_Softness_ev0.21706099413935315
PM7_Chemical_Potential_ev-4.98
PM7_Electronigativity_ev4.98
PM7_Back_Donation_Energy_ev-1.15175
PM7_Electrophilicity_ev2.691599739526807
OPENEYE_Name[(1~{R})-1-[[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxymethyl]-2-nonadecanoyloxy-ethyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate
SMILESC(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILESCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC)CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O
InChI1/C50H89O13P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-44(52)62-42(41-61-64(58,59)63-50-48(56)46(54)45(53)47(55)49(50)57)40-60-43(51)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22-23,27,29,42,45-50,53-57H,3-10,12,14-16,18,20-21,24-26,28,30-41H2,1-2H3,(H,58,59)/f/h58H
InChI_3D1S/C50H89O13P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-44(52)62-42(41-61-64(58,59)63-50-48(56)46(54)45(53)47(55)49(50)57)40-60-43(51)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22-23,27,29,42,45-50,53-57H,3-10,12,14-16,18,20-21,24-26,28,30-41H2,1-2H3,(H,58,59)/b13-11-,19-17-,23-22-,29-27-/t42-,45-,46-,47+,48+,49-,50-/m1/s1
AuxInfo1/1/N:17,18,26,27,32,33,28,36,22,38,7,40,5,42,20,44,3,46,1,47,19,2,4,45,21,43,6,41,8,39,23,37,29,35,34,30,31,24,25,48,49,50,9,10,11,12,13,14,15,16,51,52,54,55,56,57,58,53,59,60,63,61,62,64/E:(46,47)(48,49)(54,55)(56,57)(58,59)/F:17,18,26,27,32,33,28,36,22,38,7,40,5,42,20,44,3,46,1,47,19,2,4,45,21,43,6,41,8,39,23,37,29,35,34,30,31,24,25,48,49,50,9,10,11,12,13,14,15,16,51,52,54,55,56,57,58,59,53,60,63,61,62,64/E:(46,47)(48,49)(54,55)(56,57)/rA:153cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;s11;s11;s12;s13;s14s15;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s17;s18;s22;s23;s24;s25;s26s28;s27;s29s31;s30;s33;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45s46;;;s48s49;d9;d10;;s11;s12;s13;s14;s15;;s9s48;s10s50;s16;s49;d53s59s62s63;s1;s2;s3;s4;s5;s6;s7;s8;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;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;s54;s55;s56;s57;s58;s59;/rC:8.0344,-2.6622,0;6.6253,-2.5417,0;8.9747,-3.0024,0;6.9655,-1.6014,0;9.3259,-4.9713,0;5.6769,-.0718,0;10.2663,-5.3115,0;6.017,.8686,0;2.9924,6.9948,0;2.1513,5.4572,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;11.1442,-10.2338,0;16.7585,18.5921,0;7.2696,-3.3065,0;9.1503,-3.9868,0;6.3212,-.8366,0;10.4418,-6.2959,0;5.3728,1.6333,0;3.7572,7.6391,0;2.7956,4.6924,0;10.9686,-9.2493,0;15.9937,17.9478,0;10.6174,-7.2804,0;4.7285,2.3981,0;4.522,8.2834,0;3.4399,3.9277,0;10.793,-8.2649,0;15.2289,17.3035,0;4.0842,3.1629,0;5.2868,8.9277,0;14.4641,16.6592,0;6.0516,9.572,0;13.6993,16.0149,0;6.8163,10.2163,0;12.9346,15.3707,0;7.5811,10.8606,0;12.1698,14.7264,0;8.3459,11.5049,0;11.405,14.0821,0;9.1107,12.1492,0;10.6402,13.4378,0;9.8755,12.7935,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;3.168,6.0104,0;2.4915,6.3976,0;-2.5366,3.4692,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-2.4161,4.8783,0;2.0521,7.335,0;1.1668,5.2816,0;-1.1275,3.3488,0;-1.007,4.7578,0;-1.7718,4.1135,0;7.9466,-2.17,0;6.1331,-2.6295,0;9.3571,-2.6802,0;7.4577,-1.5136,0;8.9435,-5.2935,0;5.1846,-.1596,0;10.6487,-4.9893,0;6.5093,.9564,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;10.652,-10.3216,0;11.6364,-10.146,0;11.232,-10.726,0;17.0806,18.2097,0;16.4363,18.9745,0;17.1408,18.9143,0;6.8872,-3.6287,0;7.5917,-3.6889,0;8.6581,-4.0746,0;9.6425,-3.8991,0;5.9388,-1.1587,0;6.7036,-.5144,0;9.9496,-6.3837,0;10.9341,-6.2082,0;4.9904,1.3112,0;5.7551,1.9555,0;4.0794,7.2567,0;3.4351,8.0215,0;3.178,5.0146,0;2.4132,4.3703,0;11.4608,-9.1615,0;10.4764,-9.3371,0;15.6715,18.3302,0;16.3158,17.5654,0;10.1252,-7.3682,0;11.1097,-7.1926,0;4.3461,2.076,0;5.1108,2.7203,0;4.8442,7.901,0;4.1999,8.6658,0;3.8223,4.2498,0;3.0575,3.6055,0;11.2853,-8.1771,0;10.3008,-8.3527,0;14.9068,17.6859,0;15.551,16.9211,0;3.7018,2.8407,0;4.4666,3.485,0;5.6089,8.5453,0;4.9646,9.3101,0;14.142,17.0416,0;14.7863,16.2769,0;6.3737,9.1896,0;5.7294,9.9544,0;13.3772,16.3973,0;14.0215,15.6326,0;7.1385,9.8339,0;6.4942,10.5987,0;12.6124,15.753,0;13.2567,14.9883,0;7.9033,10.4782,0;7.259,11.243,0;11.8476,15.1088,0;12.4919,14.344,0;8.668,11.1225,0;8.0238,11.8873,0;11.0829,14.4645,0;11.7272,13.6997,0;9.4328,11.7668,0;8.7885,12.5316,0;10.3181,13.8202,0;10.9624,13.0554,0;10.1976,12.4111,0;9.5533,13.1759,0;1.6095,6.3083,0;.9652,7.0731,0;.0799,5.0197,0;-.5644,5.7845,0;.2004,6.4288,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-2.9083,4.7905,0;
DuplicatesChEBI183145_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183145_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183145_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183145_s0.sdf