CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184756 (99454)

Formula C₆₀H₁₀₈O₈

MW 957.51

InChIKey PRXRUNOAOLTIEF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 176

Number_Heavy_Atoms 68

Number_Rings 1

Number_Bonds 176

Rotat_Bonds 54

Unbranched_Chain 17

Chiral_Centers 4

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 19.51

logP 17.2254

PSA 108.36

MR 293.1

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -541.20093

PM7_Total_Energy_ev -11194.62238

PM7_Electronic_Energy_ev -187922.94504

PM7_Dipole_Debye 3.29351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.429

PM7_LUMO_Energy_ev 0.859

PM7_COSMO_Area_square_ang 878.27

PM7_COSMO_Volue_cubic_ang 1457.92

PM7_Electron_Affinity_ev -0.859

PM7_Ionization_Energy_ev 9.429

PM7_Energy_Gap_ev 10.288

PM7_Global_Hardness_ev 5.144

PM7_Global_Softness_ev 0.19440124416796267

PM7_Chemical_Potential_ev -4.285

PM7_Electronigativity_ev 4.285

PM7_Back_Donation_Energy_ev -1.286

PM7_Electrophilicity_ev 1.7847224922239502

OPENEYE_Name [(2~{R})-2-[(2~{R},3~{R},4~{S})-4-hydroxy-3-[(~{Z})-octadec-9-enoyl]oxy-tetrahydrofuran-2-yl]-2-[(~{Z})-octadec-9-enoyl]oxy-ethyl] (~{Z})-octadec-9-enoate

SMILES C(=CCCCCCCCC)CCCCCCCC(=O)OC1C(COC1C(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC)O

Canonical_SMILES CCCCCCCC/C=CCCCCCCCC(=O)OC[C@H]([C@H]1OC[C@@H]([C@H]1OC(=O)CCCCCCC/C=CCCCCCCCC)O)OC(=O)CCCCCCC/C=CCCCCCCCC

InChI 1/C60H108O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(62)65-53-55(67-57(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)60-59(54(61)52-66-60)68-58(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30,54-55,59-61H,4-24,31-53H2,1-3H3

InChI_3D 1S/C60H108O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(62)65-53-55(67-57(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)60-59(54(61)52-66-60)68-58(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30,54-55,59-61H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27-/t54-,55+,59+,60+/m0/s1

AuxInfo 1/0/N:15,16,14,27,28,26,39,40,38,51,52,50,57,58,56,45,46,44,33,34,32,21,22,20,5,6,4,2,3,1,18,19,17,30,31,29,42,43,41,54,55,53,48,49,47,36,37,35,24,25,23,10,59,11,60,8,9,7,12,13,65,62,63,61,67,64,68,66/rA:176cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w1;w2;w3;;;;;s10;s11;s12;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41s47;s42s48;s43s49;s44s50;s45s51;s46s52;;s13s59;d7;d8;d9;s10s13;s11;s7s12;s8s59;s9s60;s1;s2;s3;s4;s5;s6;s10;s10;s11;s12;s13;s14;s14;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;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s65;/rC:10.8427,-2.994,0;6.3244,11.3388,0;-5.9741,7.3256,0;11.513,-2.252,0;5.8253,12.2053,0;-5.9731,8.3256,0;3.0202,-1.3182,0;2.317,4.4148,0;.9498,3.3182,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;19.3355,-3.9279,0;9.8327,19.1293,0;.9594,12.3182,0;9.8648,-2.7845,0;5.8234,10.4733,0;-5.1087,6.8247,0;12.4908,-2.4615,0;6.3262,13.0708,0;-5.1065,8.8247,0;3.998,-1.5276,0;2.8179,5.2803,0;.0843,3.8191,0;18.3577,-3.7184,0;9.3317,18.2638,0;.0928,11.8191,0;8.887,-2.5751,0;5.3225,9.6078,0;-4.2432,6.3237,0;13.4686,-2.6709,0;6.8271,13.9363,0;-4.24,9.3237,0;4.9758,-1.7371,0;3.3188,6.1458,0;-.7812,4.3201,0;17.3798,-3.5089,0;8.8308,17.3983,0;-.7737,11.3201,0;7.9092,-2.3656,0;4.8216,8.7423,0;-3.3777,5.8228,0;14.4464,-2.8804,0;7.328,14.8018,0;-3.3734,9.8228,0;5.9536,-1.9466,0;3.8198,7.0113,0;-1.6467,4.821,0;16.402,-3.2994,0;8.3299,16.5328,0;-1.6403,10.821,0;6.9314,-2.1561,0;4.3207,7.8768,0;-2.5122,5.3219,0;15.4242,-3.0899,0;7.829,15.6673,0;-2.5069,10.3219,0;2.3151,2.6828,0;1.8142,1.8173,0;2.3498,-2.0602,0;1.317,4.4159,0;1.8164,3.8173,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;2.8161,3.5483,0;.9487,2.3182,0;10.9964,-3.4698,0;6.8244,11.3382,0;-6.4074,7.076,0;11.3592,-1.7762,0;5.3253,12.2059,0;-6.4058,8.576,0;-.7634,.7487,0;-.5571,1.3845,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;19.2307,-4.4168,0;19.4402,-3.4389,0;19.8244,-4.0326,0;10.2654,18.8788,0;9.3999,19.3797,0;10.0831,19.562,0;1.2089,11.8849,0;.7098,12.7515,0;1.3927,12.5677,0;9.9696,-2.2956,0;9.7601,-3.2735,0;6.2562,10.2228,0;5.3907,10.7237,0;-5.3591,6.3919,0;-4.8582,7.2574,0;12.386,-2.9504,0;12.5955,-1.9725,0;6.759,12.8204,0;5.8935,13.3213,0;-4.857,8.3914,0;-5.3561,9.2579,0;3.8932,-2.0165,0;4.1027,-1.0387,0;2.3852,5.5308,0;3.2507,5.0299,0;.3348,4.2519,0;-.1662,3.3864,0;18.4624,-3.2295,0;18.2529,-4.2073,0;8.899,18.5142,0;9.7645,18.0133,0;-.1567,12.2524,0;.3424,11.3859,0;8.9918,-2.0862,0;8.7823,-3.064,0;5.7553,9.3573,0;4.8898,9.8583,0;-4.4936,5.891,0;-3.9927,6.7565,0;13.3639,-3.1598,0;13.5733,-2.182,0;7.2599,13.6859,0;6.3944,14.1868,0;-3.9904,8.8905,0;-4.4895,9.757,0;4.871,-2.226,0;5.0805,-1.2482,0;2.8861,6.3963,0;3.7516,5.8954,0;-.5307,4.7528,0;-1.0317,3.8873,0;17.4846,-3.02,0;17.2751,-3.9978,0;8.3981,17.6488,0;9.2636,17.1478,0;-1.0233,11.7533,0;-.5242,10.8868,0;8.014,-1.8767,0;7.8045,-2.8545,0;5.2543,8.4918,0;4.3888,8.9928,0;-3.6281,5.3901,0;-3.1272,6.2556,0;14.3417,-3.3693,0;14.5512,-2.3915,0;7.7608,14.5514,0;6.8953,15.0523,0;-3.1239,9.3895,0;-3.623,10.2561,0;5.8488,-2.4355,0;6.0583,-1.4577,0;3.387,7.2618,0;4.2525,6.7609,0;-1.3962,5.2537,0;-1.8971,4.3882,0;16.5068,-2.8105,0;16.2973,-3.7883,0;7.8971,16.7833,0;8.7626,16.2823,0;-1.8898,11.2543,0;-1.3908,10.3877,0;7.0361,-1.6672,0;6.8267,-2.645,0;4.7534,7.6263,0;3.8879,8.1273,0;-2.7626,4.8892,0;-2.2617,5.7546,0;15.3195,-3.5788,0;15.529,-2.601,0;8.2617,15.4168,0;7.3962,15.9178,0;-2.2573,9.8886,0;-2.7564,10.7552,0;1.8824,2.9332,0;2.7479,2.4323,0;2.247,1.5668,0;-.2234,-2.0341,0;

Duplicates ChEBI184756

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184756.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184756.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184756.sdf

Formula	C₆₀H₁₀₈O₈
MW	957.51
InChIKey	PRXRUNOAOLTIEF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	176
Number_Heavy_Atoms	68
Number_Rings	1
Number_Bonds	176
Rotat_Bonds	54
Unbranched_Chain	17
Chiral_Centers	4
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	19.51
logP	17.2254
PSA	108.36
MR	293.1
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-541.20093
PM7_Total_Energy_ev	-11194.62238
PM7_Electronic_Energy_ev	-187922.94504
PM7_Dipole_Debye	3.29351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.429
PM7_LUMO_Energy_ev	0.859
PM7_COSMO_Area_square_ang	878.27
PM7_COSMO_Volue_cubic_ang	1457.92
PM7_Electron_Affinity_ev	-0.859
PM7_Ionization_Energy_ev	9.429
PM7_Energy_Gap_ev	10.288
PM7_Global_Hardness_ev	5.144
PM7_Global_Softness_ev	0.19440124416796267
PM7_Chemical_Potential_ev	-4.285
PM7_Electronigativity_ev	4.285
PM7_Back_Donation_Energy_ev	-1.286
PM7_Electrophilicity_ev	1.7847224922239502
OPENEYE_Name	[(2~{R})-2-[(2~{R},3~{R},4~{S})-4-hydroxy-3-[(~{Z})-octadec-9-enoyl]oxy-tetrahydrofuran-2-yl]-2-[(~{Z})-octadec-9-enoyl]oxy-ethyl] (~{Z})-octadec-9-enoate
SMILES	C(=CCCCCCCCC)CCCCCCCC(=O)OC1C(COC1C(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC)O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@H]([C@H]1OC[C@@H]([C@H]1OC(=O)CCCCCCC/C=CCCCCCCCC)O)OC(=O)CCCCCCC/C=CCCCCCCCC
InChI	1/C60H108O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(62)65-53-55(67-57(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)60-59(54(61)52-66-60)68-58(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30,54-55,59-61H,4-24,31-53H2,1-3H3
InChI_3D	1S/C60H108O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(62)65-53-55(67-57(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)60-59(54(61)52-66-60)68-58(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30,54-55,59-61H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27-/t54-,55+,59+,60+/m0/s1
AuxInfo	1/0/N:15,16,14,27,28,26,39,40,38,51,52,50,57,58,56,45,46,44,33,34,32,21,22,20,5,6,4,2,3,1,18,19,17,30,31,29,42,43,41,54,55,53,48,49,47,36,37,35,24,25,23,10,59,11,60,8,9,7,12,13,65,62,63,61,67,64,68,66/rA:176cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w1;w2;w3;;;;;s10;s11;s12;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41s47;s42s48;s43s49;s44s50;s45s51;s46s52;;s13s59;d7;d8;d9;s10s13;s11;s7s12;s8s59;s9s60;s1;s2;s3;s4;s5;s6;s10;s10;s11;s12;s13;s14;s14;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;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s65;/rC:10.8427,-2.994,0;6.3244,11.3388,0;-5.9741,7.3256,0;11.513,-2.252,0;5.8253,12.2053,0;-5.9731,8.3256,0;3.0202,-1.3182,0;2.317,4.4148,0;.9498,3.3182,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;19.3355,-3.9279,0;9.8327,19.1293,0;.9594,12.3182,0;9.8648,-2.7845,0;5.8234,10.4733,0;-5.1087,6.8247,0;12.4908,-2.4615,0;6.3262,13.0708,0;-5.1065,8.8247,0;3.998,-1.5276,0;2.8179,5.2803,0;.0843,3.8191,0;18.3577,-3.7184,0;9.3317,18.2638,0;.0928,11.8191,0;8.887,-2.5751,0;5.3225,9.6078,0;-4.2432,6.3237,0;13.4686,-2.6709,0;6.8271,13.9363,0;-4.24,9.3237,0;4.9758,-1.7371,0;3.3188,6.1458,0;-.7812,4.3201,0;17.3798,-3.5089,0;8.8308,17.3983,0;-.7737,11.3201,0;7.9092,-2.3656,0;4.8216,8.7423,0;-3.3777,5.8228,0;14.4464,-2.8804,0;7.328,14.8018,0;-3.3734,9.8228,0;5.9536,-1.9466,0;3.8198,7.0113,0;-1.6467,4.821,0;16.402,-3.2994,0;8.3299,16.5328,0;-1.6403,10.821,0;6.9314,-2.1561,0;4.3207,7.8768,0;-2.5122,5.3219,0;15.4242,-3.0899,0;7.829,15.6673,0;-2.5069,10.3219,0;2.3151,2.6828,0;1.8142,1.8173,0;2.3498,-2.0602,0;1.317,4.4159,0;1.8164,3.8173,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;2.8161,3.5483,0;.9487,2.3182,0;10.9964,-3.4698,0;6.8244,11.3382,0;-6.4074,7.076,0;11.3592,-1.7762,0;5.3253,12.2059,0;-6.4058,8.576,0;-.7634,.7487,0;-.5571,1.3845,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;19.2307,-4.4168,0;19.4402,-3.4389,0;19.8244,-4.0326,0;10.2654,18.8788,0;9.3999,19.3797,0;10.0831,19.562,0;1.2089,11.8849,0;.7098,12.7515,0;1.3927,12.5677,0;9.9696,-2.2956,0;9.7601,-3.2735,0;6.2562,10.2228,0;5.3907,10.7237,0;-5.3591,6.3919,0;-4.8582,7.2574,0;12.386,-2.9504,0;12.5955,-1.9725,0;6.759,12.8204,0;5.8935,13.3213,0;-4.857,8.3914,0;-5.3561,9.2579,0;3.8932,-2.0165,0;4.1027,-1.0387,0;2.3852,5.5308,0;3.2507,5.0299,0;.3348,4.2519,0;-.1662,3.3864,0;18.4624,-3.2295,0;18.2529,-4.2073,0;8.899,18.5142,0;9.7645,18.0133,0;-.1567,12.2524,0;.3424,11.3859,0;8.9918,-2.0862,0;8.7823,-3.064,0;5.7553,9.3573,0;4.8898,9.8583,0;-4.4936,5.891,0;-3.9927,6.7565,0;13.3639,-3.1598,0;13.5733,-2.182,0;7.2599,13.6859,0;6.3944,14.1868,0;-3.9904,8.8905,0;-4.4895,9.757,0;4.871,-2.226,0;5.0805,-1.2482,0;2.8861,6.3963,0;3.7516,5.8954,0;-.5307,4.7528,0;-1.0317,3.8873,0;17.4846,-3.02,0;17.2751,-3.9978,0;8.3981,17.6488,0;9.2636,17.1478,0;-1.0233,11.7533,0;-.5242,10.8868,0;8.014,-1.8767,0;7.8045,-2.8545,0;5.2543,8.4918,0;4.3888,8.9928,0;-3.6281,5.3901,0;-3.1272,6.2556,0;14.3417,-3.3693,0;14.5512,-2.3915,0;7.7608,14.5514,0;6.8953,15.0523,0;-3.1239,9.3895,0;-3.623,10.2561,0;5.8488,-2.4355,0;6.0583,-1.4577,0;3.387,7.2618,0;4.2525,6.7609,0;-1.3962,5.2537,0;-1.8971,4.3882,0;16.5068,-2.8105,0;16.2973,-3.7883,0;7.8971,16.7833,0;8.7626,16.2823,0;-1.8898,11.2543,0;-1.3908,10.3877,0;7.0361,-1.6672,0;6.8267,-2.645,0;4.7534,7.6263,0;3.8879,8.1273,0;-2.7626,4.8892,0;-2.2617,5.7546,0;15.3195,-3.5788,0;15.529,-2.601,0;8.2617,15.4168,0;7.3962,15.9178,0;-2.2573,9.8886,0;-2.7564,10.7552,0;1.8824,2.9332,0;2.7479,2.4323,0;2.247,1.5668,0;-.2234,-2.0341,0;
Duplicates	ChEBI184756
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184756.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184756.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184756.sdf