CompChem-Database: details for selected entry

ChEBI185413_s0 (100044)

FormulaC47H86O16P2
MW969.13
InChIKeyREMUCMHXRIBHNE-DKZRMKNFNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms151
Number_Heavy_Atoms65
Number_Rings1
Number_Bonds151
Rotat_Bonds50
Unbranched_Chain19
Chiral_Centers7
ONatoms16
HB_Donor7
HB_Acceptor11
OpenEye_HB_Donors7
OpenEye_HB_Acceptors8
Lipinski_HB_Donors7
Lipinski_HB_Acceptors16
Lipinski_Violations4
XLogP30
XLogP9.7
logP9.5099
PSA275.66
MR255.792
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-955.69782
PM7_Total_Energy_ev-12018.31855
PM7_Electronic_Energy_ev-181412.69096
PM7_Dipole_Debye4.33324
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.455
PM7_LUMO_Energy_ev-0.404
PM7_COSMO_Area_square_ang781.14
PM7_COSMO_Volue_cubic_ang1265.14
PM7_Electron_Affinity_ev0.404
PM7_Ionization_Energy_ev9.455
PM7_Energy_Gap_ev9.051
PM7_Global_Hardness_ev4.5255
PM7_Global_Softness_ev0.22097005855706553
PM7_Chemical_Potential_ev-4.9295
PM7_Electronigativity_ev4.9295
PM7_Back_Donation_Energy_ev-1.131375
PM7_Electrophilicity_ev2.684782924538725
OPENEYE_Name[(1~{R})-1-[[hydroxy-[(1~{S},2~{S},3~{S},4~{R},5~{R},6~{R})-2,3,4,6-tetrahydroxy-5-phosphonooxy-cyclohexoxy]phosphoryl]oxymethyl]-2-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-ethyl] (~{Z})-icos-11-enoate
SMILESC(=CCCCCC)CC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)O)O)O)OC(=O)CCCCCCCCCC=CCCCCCCCC
Canonical_SMILESCCCCCCCC/C=CCCCCCCCCCC(=O)O[C@@H](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)COC(=O)CCCCCCC/C=CC/C=CCCCCC
InChI1/C47H86O16P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)61-39(37-59-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)43(51)46(45(47)53)62-64(54,55)56/h12,14,17-19,21,39,42-47,50-53H,3-11,13,15-16,20,22-38H2,1-2H3,(H,57,58)(H2,54,55,56)/f/h54-55,57H
InChI_3D1S/C47H86O16P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)61-39(37-59-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)43(51)46(45(47)53)62-64(54,55)56/h12,14,17-19,21,39,42-47,50-53H,3-11,13,15-16,20,22-38H2,1-2H3,(H,57,58)(H2,54,55,56)/b14-12-,19-17-,21-18-/t39-,42+,43-,44+,45-,46-,47+/m1/s1
AuxInfo1/1/N:16,15,25,24,33,32,39,26,41,18,35,3,28,1,20,17,5,2,6,21,4,29,19,36,27,42,34,44,40,43,37,38,30,31,22,23,45,46,47,7,8,9,10,11,12,13,14,48,49,52,53,54,55,50,56,57,51,58,59,63,60,61,62,64,65/E:(54,55,56)(57,58)/F:16,15,25,24,33,32,39,26,41,18,35,3,28,1,20,17,5,2,6,21,4,29,19,36,27,42,34,44,40,43,37,38,30,31,22,23,45,46,47,7,8,9,10,11,12,13,14,48,49,52,53,54,55,56,57,50,58,51,59,63,60,61,62,64,65/E:(54,55)/rA:151cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;s9;s9;;s10s12;s11s12;;;s1s2;s3;s4;s5;s6;s7;s8;s15;s16;s18;s19;s20;s21;s22;s23;s24s26;s25;s27;s28;s29;s30;s31;s33;s34s37;s35s39;s36;s38;s42s43;;;s45s46;d7;d8;;;s9;s10;s11;s12;;;;s7s45;s8s47;s13;s14;s46;d50s56s57s61;d51s58s62s63;s1;s2;s3;s4;s5;s6;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;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;s52;s53;s54;s55;s56;s57;s58;/rC:10.4647,14.4222,0;8.9351,13.1336,0;10.2891,15.4067,0;9.1107,12.1492,0;-7.209,15.2238,0;-6.2245,15.3993,0;2.9925,6.9948,0;.2184,7.7516,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;5.5873,17.1076,0;-12.3633,21.342,0;9.6999,13.7779,0;9.3487,15.7469,0;8.3459,11.5049,0;-7.8533,15.9885,0;-5.5802,14.6346,0;3.7572,7.6391,0;-.4259,8.5163,0;6.5276,16.7674,0;-11.719,20.5772,0;8.4083,16.087,0;7.5811,10.8606,0;-8.4976,16.7533,0;-4.9359,13.8698,0;4.522,8.2834,0;-1.0702,9.2811,0;7.468,16.4272,0;-11.0747,19.8124,0;6.8163,10.2163,0;-9.1419,17.5181,0;-4.2916,13.105,0;5.2868,8.9277,0;-1.7145,10.0459,0;-10.4305,19.0477,0;6.0516,9.572,0;-9.7862,18.2829,0;-3.6474,12.3402,0;-2.3588,10.8107,0;-3.0031,11.5755,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;3.168,6.0104,0;1.2029,7.9271,0;4.5612,1.1451,0;-2.5366,3.4692,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;-2.5903,1.1954,0;1.4725,3.1448,0;3.7489,-.0126,0;3.4035,1.9574,0;-2.4161,4.8783,0;2.0521,7.335,0;-.1218,6.8112,0;2.5912,.7997,0;-1.1275,3.3488,0;-1.007,4.7578,0;3.5762,.9724,0;-1.7718,4.1135,0;10.9348,14.2521,0;8.4649,13.3037,0;10.6715,15.7288,0;9.5809,11.9791,0;-7.3791,14.7536,0;-6.0544,15.8695,0;-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;5.4172,16.6374,0;5.7573,17.5777,0;5.1171,17.2776,0;-11.9809,21.6641,0;-12.7457,21.0198,0;-12.6855,21.7244,0;9.3777,14.1603,0;10.022,13.3955,0;9.1786,15.2767,0;9.5188,16.217,0;8.0238,11.8873,0;8.668,11.1225,0;-7.4709,16.3107,0;-8.2357,15.6664,0;-5.9626,14.3124,0;-5.1978,14.9567,0;4.0794,7.2567,0;3.4351,8.0215,0;-.0435,8.8385,0;-.8083,8.1942,0;6.6977,17.2376,0;6.3575,16.2972,0;-12.1014,20.2551,0;-11.3367,20.8994,0;8.2383,15.6169,0;8.5784,16.5572,0;7.259,11.243,0;7.9033,10.4782,0;-8.1152,17.0755,0;-8.88,16.4312,0;-5.3183,13.5476,0;-4.5535,14.1919,0;4.8442,7.901,0;4.1999,8.6658,0;-.6878,9.6033,0;-1.4526,8.959,0;7.6381,16.8974,0;7.2979,15.957,0;-11.4571,19.4903,0;-10.6924,20.1346,0;6.4942,10.5987,0;7.1385,9.8339,0;-8.7595,17.8402,0;-9.5243,17.196,0;-4.674,12.7829,0;-3.9093,13.4272,0;5.6089,8.5453,0;4.9646,9.3101,0;-1.3321,10.368,0;-2.0969,9.7238,0;-10.8128,18.7255,0;-10.0481,19.3698,0;5.7294,9.9544,0;6.3737,9.1896,0;-9.4038,18.605,0;-10.1686,17.9607,0;-4.0297,12.0181,0;-3.265,12.6624,0;-1.9764,11.1328,0;-2.7412,10.4885,0;-3.3854,11.2533,0;-2.6207,11.8976,0;1.6095,6.3083,0;.9652,7.0731,0;.0799,5.0197,0;-.5644,5.7845,0;.8447,5.664,0;-1.9551,-1.2359,0;.9521,-1.8113,0;-2.9125,1.5778,0;1.1526,3.5291,0;4.2186,-.184,0;2.9338,2.1289,0;-2.9083,4.7905,0;
DuplicatesChEBI185413_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185413_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185413_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185413_s0.sdf