CompChem-Database: details for selected entry

ChEBI187604_s0 (102015)

FormulaC47H73O13P
MW877.06
InChIKeyXNTQMXVSISOXMR-FMJYLHAENA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms134
Number_Heavy_Atoms61
Number_Rings1
Number_Bonds134
Rotat_Bonds41
Unbranched_Chain19
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP6.13
logP8.0489
PSA219.32
MR242.037
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-599.33672
PM7_Total_Energy_ev-10773.94131
PM7_Electronic_Energy_ev-149461.99865
PM7_Dipole_Debye5.42138
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.4
PM7_LUMO_Energy_ev-0.543
PM7_COSMO_Area_square_ang740.6
PM7_COSMO_Volue_cubic_ang1200.08
PM7_Electron_Affinity_ev0.543
PM7_Ionization_Energy_ev9.4
PM7_Energy_Gap_ev8.857
PM7_Global_Hardness_ev4.4285
PM7_Global_Softness_ev0.2258100937111889
PM7_Chemical_Potential_ev-4.9715
PM7_Electronigativity_ev4.9715
PM7_Back_Donation_Energy_ev-1.107125
PM7_Electrophilicity_ev2.790539940160325
OPENEYE_Name[(2~{R})-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propyl] (5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoate
SMILESC(=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCC=CCC=CCC=CCC=CCC)CC=CCC=CCC
Canonical_SMILESCC/C=CC/C=CC/C=CC/C=CCCCCC(=O)O[C@@H](CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O)COC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI1/C47H73O13P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,26-29,39,42-47,50-54H,3-4,9-10,15-16,20,24-25,30-38H2,1-2H3,(H,55,56)/f/h55H
InChI_3D1S/C47H73O13P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,26-29,39,42-47,50-54H,3-4,9-10,15-16,20,24-25,30-38H2,1-2H3,(H,55,56)/b7-5-,8-6-,13-11-,14-12-,19-17-,21-18-,23-22-,28-26-,29-27-/t39-,42-,43-,44+,45+,46-,47-/m1/s1
AuxInfo1/1/N:27,28,36,37,15,16,11,12,32,33,7,8,3,4,29,31,1,6,2,30,10,5,9,35,34,14,13,18,17,39,38,43,42,44,40,41,45,46,47,19,20,21,22,23,24,25,26,48,49,51,52,53,54,55,50,56,57,60,58,59,61/E:(43,44)(45,46)(51,52)(53,54)(55,56)/F:27,28,36,37,15,16,11,12,32,33,7,8,3,4,29,31,1,6,2,30,10,5,9,35,34,14,13,18,17,39,38,43,42,44,40,41,45,46,47,19,20,21,22,23,24,25,26,48,49,51,52,53,54,55,56,50,57,60,58,59,61/E:(43,44)(45,46)(51,52)(53,54)/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;w3;w4;w5;w6;;;;;w11;w12;w13;w14;;;;s21;s21;s22;s23;s24s25;;;s1s3;s2s5;s4s6;s7s11;s8s12;s9s13;s10s14;s15s27;s16s28;s17;s18;s19;s20;s38s40;s39;s41s43;;;s45s46;d19;d20;;s21;s22;s23;s24;s25;;s19s45;s20s47;s26;s46;d50s56s59s60;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;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;s51;s52;s53;s54;s55;s56;/rC:11.299,11.8797,0;10.3587,12.2199,0;11.6502,9.9108,0;7.7528,-3.8801,0;8.8291,10.9313,0;6.4642,-2.3505,0;12.5906,9.5706,0;8.7373,-3.7045,0;7.8888,11.2715,0;6.8044,-1.4102,0;12.9417,7.6017,0;8.6168,-5.1136,0;6.3592,9.9829,0;5.5158,.1194,0;13.8821,7.2615,0;8.7924,-6.098,0;5.4188,10.3231,0;5.856,1.0598,0;2.3597,7.7459,0;2.6345,4.8836,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;14.2333,5.2926,0;7.2628,-7.3866,0;11.4746,10.8953,0;9.5939,11.5756,0;7.1085,-3.1153,0;12.7662,8.5862,0;9.3816,-4.4693,0;7.124,10.6272,0;6.1601,-.6454,0;14.0577,6.2771,0;8.0276,-6.7423,0;4.6541,9.6788,0;5.2117,1.8245,0;3.1245,8.3902,0;3.2788,4.1189,0;3.8893,9.0345,0;4.5674,2.5893,0;3.9231,3.3541,0;1.7705,6.1171,0;.241,4.8285,0;1.0057,5.4728,0;1.4194,8.0861,0;2.9747,5.824,0;-2.0534,2.8957,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.9329,4.3047,0;2.5353,6.7614,0;1.65,4.7081,0;-.6443,2.7752,0;-.5238,4.1843,0;-1.2886,3.54,0;11.6814,12.2019,0;10.2709,12.7121,0;11.2678,9.5886,0;7.5827,-4.3503,0;8.9169,10.4391,0;5.972,-2.4383,0;12.973,9.8928,0;8.9074,-3.2343,0;7.801,11.7637,0;7.2966,-1.3224,0;12.5594,7.2795,0;8.1466,-4.9435,0;6.447,9.4907,0;5.0236,.0316,0;14.2645,7.5837,0;9.2626,-6.2681,0;5.331,10.8153,0;6.3482,1.1475,0;-.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;13.741,5.2048,0;14.7255,5.3804,0;14.3211,4.8004,0;6.9407,-7.0042,0;7.585,-7.769,0;6.8804,-7.7088,0;10.9824,10.8075,0;11.9669,10.9831,0;9.916,11.1932,0;9.2718,11.958,0;6.7261,-3.4375,0;7.4909,-2.7932,0;12.2739,8.4984,0;13.2584,8.674,0;9.7037,-4.8517,0;9.764,-4.1471,0;7.4461,10.2448,0;6.8018,11.0096,0;5.7777,-.9675,0;6.5425,-.3232,0;13.5655,6.1893,0;14.5499,6.3649,0;7.7054,-6.3599,0;8.3497,-7.1247,0;4.9762,9.2964,0;4.3319,10.0612,0;4.8293,1.5024,0;5.5941,2.1467,0;2.8024,8.7726,0;3.4466,8.0078,0;3.6612,4.441,0;2.8964,3.7967,0;4.2114,8.6521,0;3.5671,9.4169,0;4.185,2.2672,0;4.9498,2.9115,0;4.3055,3.6762,0;3.5407,3.0319,0;1.4484,6.4995,0;2.0927,5.7347,0;.5631,4.4462,0;-.0812,5.2109,0;.6836,5.8552,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-2.4251,4.2169,0;
DuplicatesChEBI187604_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187604_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187604_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187604_s0.sdf