CompChem-Database: details for selected entry

ChEBI188012_s0 (102373)

FormulaC47H76O11
MW817.11
InChIKeyKVVKZHYWJIKDEI-ALWMSJCMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms134
Number_Heavy_Atoms58
Number_Rings1
Number_Bonds134
Rotat_Bonds41
Unbranched_Chain19
Chiral_Centers6
ONatoms11
HB_Donor4
HB_Acceptor7
OpenEye_HB_Donors4
OpenEye_HB_Acceptors8
Lipinski_HB_Donors4
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP9.99
logP9.3094
PSA169.05
MR233.082
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-520.93447
PM7_Total_Energy_ev-10047.74685
PM7_Electronic_Energy_ev-145903.35506
PM7_Dipole_Debye7.10122
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.55
PM7_LUMO_Energy_ev0.652
PM7_COSMO_Area_square_ang692.99
PM7_COSMO_Volue_cubic_ang1137.03
PM7_Electron_Affinity_ev-0.652
PM7_Ionization_Energy_ev9.55
PM7_Energy_Gap_ev10.202
PM7_Global_Hardness_ev5.101
PM7_Global_Softness_ev0.19603999215840032
PM7_Chemical_Potential_ev-4.449
PM7_Electronigativity_ev4.449
PM7_Back_Donation_Energy_ev-1.27525
PM7_Electrophilicity_ev1.9401686924132524
OPENEYE_Name(2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-[(2~{S})-2-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(~{Z})-octadec-9-enoyl]oxy-propoxy]tetrahydropyran-2-carboxylic acid
SMILESC(=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC1C(C(C(C(O1)C(=O)O)O)O)O)CC=CCC=CCC
Canonical_SMILESCCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI1/C47H76O11/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)57-39(38-56-47-44(52)42(50)43(51)45(58-47)46(53)54)37-55-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-22,24,28,30,39,42-45,47,50-52H,3-4,6,8-10,12,14-16,20,23,25-27,29,31-38H2,1-2H3,(H,53,54)/f/h53H
InChI_3D1S/C47H76O11/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)57-39(38-56-47-44(52)42(50)43(51)45(58-47)46(53)54)37-55-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-22,24,28,30,39,42-45,47,50-52H,3-4,6,8-10,12,14-16,20,23,25-27,29,31-38H2,1-2H3,(H,53,54)/b7-5-,13-11-,19-17-,21-18-,24-22-,30-28-/t39-,42-,43+,44+,45+,47+/m1/s1
AuxInfo1/1/N:21,22,27,33,9,38,7,42,25,44,5,40,3,36,23,30,1,12,2,24,11,4,29,6,35,26,39,8,43,10,41,28,37,34,31,32,45,46,47,14,15,18,17,19,16,13,20,49,50,54,53,55,48,52,56,58,57,51/E:(53,54)/F:21,22,27,33,9,38,7,42,25,44,5,40,3,36,23,30,1,12,2,24,11,4,29,6,35,26,39,8,43,10,41,28,37,34,31,32,45,46,47,14,15,18,17,19,16,13,20,49,50,54,53,55,52,48,56,58,57,51/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;;s13;s16;s17;s18;s19;;;s1s3;s2s4;s5s7;s6s8;s9s21;s10;s11;s12;s14;s15;s22;s28s32;s29;s30;s31;s33;s35;s36;s37;s38;s39s41;s40s42;;;s45s46;d13;d14;d15;s16s20;s13;s17;s18;s19;s14s45;s15s47;s20s46;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s17;s18;s19;s20;s21;s21;s21;s22;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;/rC:11.6276,-1.1104,0;11.4578,-.1249,0;10.0905,-2.3899,0;9.5811,.5665,0;10.2602,-3.3754,0;9.4114,1.552,0;8.7231,-4.6549,0;7.5347,2.2434,0;8.8929,-5.6404,0;7.3649,3.2289,0;4.722,14.4697,0;5.7075,14.6395,0;-1.2132,2.441,0;1.9563,6.963,0;3.6115,4.6118,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;7.3557,-6.92,0;10.8257,8.4909,0;10.859,-1.7502,0;10.5195,.2208,0;9.4917,-4.0152,0;8.473,1.8977,0;8.1243,-6.2802,0;6.4266,3.5746,0;4.3763,13.5313,0;6.3473,13.8709,0;2.302,7.9013,0;4.5499,4.2661,0;10.1859,9.2595,0;5.4882,3.9203,0;4.0306,12.593,0;6.987,13.1023,0;2.6477,8.8396,0;9.5461,10.0281,0;3.6849,11.6547,0;7.6268,12.3338,0;2.9934,9.778,0;8.9063,10.7966,0;3.3392,10.7163,0;8.2666,11.5652,0;2.2504,5.2561,0;1.5589,3.3794,0;1.9046,4.3177,0;-.5734,3.2096,0;.9708,6.7932,0;3.4418,5.5973,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;2.5961,6.1944,0;2.843,3.972,0;1.2132,2.441,0;12.0968,-1.2832,0;11.8421,.195,0;9.6213,-2.2171,0;9.1969,.2466,0;10.7294,-3.5483,0;9.7956,1.8719,0;8.2539,-4.4821,0;7.1504,1.9236,0;9.362,-5.8133,0;7.7492,3.5488,0;4.4021,14.854,0;5.8804,15.1086,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;7.0358,-6.5357,0;7.6756,-7.3043,0;6.9714,-7.2399,0;11.2099,8.8108,0;10.4414,8.171,0;11.1455,8.1066,0;10.5391,-1.3659,0;11.1789,-2.1344,0;10.3466,-.2484,0;10.6923,.69,0;9.1718,-3.6309,0;9.8115,-4.3995,0;8.3002,1.4286,0;8.6459,2.3669,0;7.8044,-5.8959,0;8.4442,-6.6645,0;6.2537,3.1055,0;6.5994,4.0438,0;4.8455,13.3585,0;3.9071,13.7042,0;5.963,13.551,0;6.7315,14.1908,0;1.8328,8.0742,0;2.7712,7.7284,0;4.7227,4.7352,0;4.377,3.7969,0;9.8016,8.9396,0;10.5702,9.5794,0;5.3154,3.4512,0;5.6611,4.3895,0;4.4998,12.4201,0;3.5614,12.7659,0;6.6028,12.7824,0;7.3713,13.4222,0;2.1786,9.0125,0;3.1169,8.6668,0;9.9304,10.3479,0;9.1618,9.7082,0;4.154,11.4818,0;3.2157,11.8275,0;7.2425,12.0139,0;8.0111,12.6536,0;2.5243,9.9508,0;3.4626,9.6051,0;9.2906,11.1165,0;8.5221,10.4767,0;3.8083,10.5435,0;2.87,10.8892,0;7.8823,11.2453,0;8.6509,11.8851,0;1.7812,5.4289,0;2.7195,5.0832,0;2.0281,3.2065,0;1.0898,3.5522,0;1.4355,4.4906,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
DuplicatesChEBI188012_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188012_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188012_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188012_s0.sdf