CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185339_s0 (99973)

Formula C₆₀H₁₁₄O₈

MW 963.56

InChIKey IJCWFDPJFXGQBN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 182

Number_Heavy_Atoms 68

Number_Rings 1

Number_Bonds 182

Rotat_Bonds 57

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 22.69

logP 17.8974

PSA 108.36

MR 294.522

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -611.95198

PM7_Total_Energy_ev -11278.11603

PM7_Electronic_Energy_ev -171618.64977

PM7_Dipole_Debye 5.72682

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.987

PM7_LUMO_Energy_ev 0.594

PM7_COSMO_Area_square_ang 1006.67

PM7_COSMO_Volue_cubic_ang 1437.77

PM7_Electron_Affinity_ev -0.594

PM7_Ionization_Energy_ev 9.987

PM7_Energy_Gap_ev 10.581

PM7_Global_Hardness_ev 5.2905

PM7_Global_Softness_ev 0.18901805122389187

PM7_Chemical_Potential_ev -4.6965

PM7_Electronigativity_ev 4.6965

PM7_Back_Donation_Energy_ev -1.322625

PM7_Electrophilicity_ev 2.0845961865608165

OPENEYE_Name [(2~{S})-2-[(2~{R},3~{S},4~{R})-4-hydroxy-3-octadecanoyloxy-tetrahydrofuran-2-yl]-2-octadecanoyloxy-ethyl] octadecanoate

SMILES C(=O)(CCCCCCCCCCCCCCCCC)OC1C(COC1C(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)O

Canonical_SMILES CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@H]1OC[C@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCCCC

InChI 1/C60H114O8/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/h54-55,59-61H,4-53H2,1-3H3

InChI_3D 1S/C60H114O8/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/h54-55,59-61H,4-53H2,1-3H3/t54-,55+,59+,60-/m1/s1

AuxInfo 1/0/N:9,10,8,15,16,14,21,22,20,27,28,26,33,34,32,39,40,38,45,46,44,51,52,50,57,58,56,54,55,53,48,49,47,42,43,41,36,37,35,30,31,29,24,25,23,18,19,17,12,13,11,4,59,5,60,2,3,1,6,7,65,62,63,61,67,64,68,66/rA:182cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;;;;s1;s2;s3;s8;s9;s10;s11;s12;s13;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;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50s53;s51s54;s52s55;;s7s59;d1;d2;d3;s4s7;s5;s1s6;s2s59;s3s60;s4;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;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: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;19.643,-4.8794,0;10.8327,19.1282,0;-13.7636,11.8339,0;3.998,-1.5276,0;2.8179,5.2803,0;.0843,3.8191,0;18.6651,-4.6699,0;10.3317,18.2627,0;-12.8981,11.333,0;4.9758,-1.7371,0;3.3188,6.1458,0;-.7812,4.3201,0;17.6873,-4.4604,0;9.8308,17.3972,0;-12.0326,10.832,0;5.9536,-1.9466,0;3.8198,7.0113,0;-1.6467,4.821,0;16.7095,-4.2509,0;9.3299,16.5317,0;-11.1671,10.3311,0;6.9314,-2.1561,0;4.3207,7.8768,0;-2.5122,5.3219,0;15.7317,-4.0415,0;8.829,15.6662,0;-10.3016,9.8302,0;7.9092,-2.3656,0;4.8216,8.7423,0;-3.3777,5.8228,0;14.7539,-3.832,0;8.328,14.8007,0;-9.4361,9.3293,0;8.887,-2.5751,0;5.3225,9.6078,0;-4.2432,6.3237,0;13.7761,-3.6225,0;7.8271,13.9353,0;-8.5706,8.8284,0;9.8648,-2.7845,0;5.8234,10.4733,0;-5.1087,6.8247,0;12.7983,-3.413,0;7.3262,13.0698,0;-7.7051,8.3274,0;10.8427,-2.994,0;6.3244,11.3388,0;-5.9741,7.3256,0;11.8205,-3.2035,0;6.8253,12.2043,0;-6.8396,7.8265,0;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;-.7634,.7487,0;-.5571,1.3845,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;19.5382,-5.3683,0;19.7477,-4.3905,0;20.1319,-4.9841,0;11.2654,18.8777,0;10.3999,19.3787,0;11.0831,19.561,0;-14.014,11.4011,0;-13.5131,12.2666,0;-14.1963,12.0843,0;3.8932,-2.0165,0;4.1027,-1.0387,0;2.3852,5.5308,0;3.2507,5.0299,0;-.1662,3.3864,0;.3348,4.2519,0;18.7699,-4.181,0;18.5604,-5.1588,0;9.899,18.5132,0;10.7645,18.0123,0;-12.6476,11.7657,0;-13.1485,10.9002,0;4.871,-2.226,0;5.0805,-1.2482,0;2.8861,6.3963,0;3.7516,5.8954,0;-1.0317,3.8873,0;-.5307,4.7528,0;17.7921,-3.9715,0;17.5826,-4.9493,0;9.3981,17.6477,0;10.2636,17.1468,0;-11.7821,11.2648,0;-12.2831,10.3993,0;5.8488,-2.4355,0;6.0583,-1.4577,0;3.387,7.2618,0;4.2525,6.7609,0;-1.8971,4.3882,0;-1.3962,5.2537,0;16.8143,-3.762,0;16.6048,-4.7398,0;8.8971,16.7822,0;9.7626,16.2813,0;-10.9166,10.7639,0;-11.4176,9.8984,0;6.8267,-2.645,0;7.0361,-1.6672,0;3.8879,8.1273,0;4.7534,7.6263,0;-2.7626,4.8892,0;-2.2617,5.7546,0;15.8365,-3.5526,0;15.627,-4.5304,0;8.3962,15.9167,0;9.2617,15.4158,0;-10.0511,10.2629,0;-10.5521,9.3975,0;7.8045,-2.8545,0;8.014,-1.8767,0;4.3888,8.9928,0;5.2543,8.4918,0;-3.1272,6.2556,0;-3.6281,5.3901,0;14.8586,-3.3431,0;14.6492,-4.3209,0;7.8953,15.0512,0;8.7608,14.5503,0;-9.1857,9.762,0;-9.6866,8.8965,0;8.7823,-3.064,0;8.9918,-2.0862,0;4.8898,9.8583,0;5.7553,9.3573,0;-3.9927,6.7565,0;-4.4936,5.891,0;13.8808,-3.1336,0;13.6713,-4.1114,0;7.3944,14.1857,0;8.2599,13.6848,0;-8.3202,9.2611,0;-8.8211,8.3956,0;9.7601,-3.2735,0;9.9696,-2.2956,0;6.2562,10.2228,0;5.3907,10.7237,0;-5.3591,6.3919,0;-4.8582,7.2574,0;12.903,-2.9241,0;12.6935,-3.9019,0;6.8935,13.3202,0;7.759,12.8193,0;-7.4547,8.7602,0;-7.9556,7.8947,0;10.7379,-3.4829,0;10.9474,-2.5051,0;6.7571,11.0883,0;5.8916,11.5892,0;-6.2246,6.8928,0;-5.7237,7.7583,0;11.9252,-2.7146,0;11.7157,-3.6924,0;6.3925,12.4547,0;7.258,11.9538,0;-6.5892,8.2593,0;-7.0901,7.3938,0;1.8824,2.9332,0;2.7479,2.4323,0;2.247,1.5668,0;-.2234,-2.0341,0;

Duplicates ChEBI185339_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185339_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185339_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185339_s0.sdf

Formula	C₆₀H₁₁₄O₈
MW	963.56
InChIKey	IJCWFDPJFXGQBN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	182
Number_Heavy_Atoms	68
Number_Rings	1
Number_Bonds	182
Rotat_Bonds	57
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	22.69
logP	17.8974
PSA	108.36
MR	294.522
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-611.95198
PM7_Total_Energy_ev	-11278.11603
PM7_Electronic_Energy_ev	-171618.64977
PM7_Dipole_Debye	5.72682
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.987
PM7_LUMO_Energy_ev	0.594
PM7_COSMO_Area_square_ang	1006.67
PM7_COSMO_Volue_cubic_ang	1437.77
PM7_Electron_Affinity_ev	-0.594
PM7_Ionization_Energy_ev	9.987
PM7_Energy_Gap_ev	10.581
PM7_Global_Hardness_ev	5.2905
PM7_Global_Softness_ev	0.18901805122389187
PM7_Chemical_Potential_ev	-4.6965
PM7_Electronigativity_ev	4.6965
PM7_Back_Donation_Energy_ev	-1.322625
PM7_Electrophilicity_ev	2.0845961865608165
OPENEYE_Name	[(2~{S})-2-[(2~{R},3~{S},4~{R})-4-hydroxy-3-octadecanoyloxy-tetrahydrofuran-2-yl]-2-octadecanoyloxy-ethyl] octadecanoate
SMILES	C(=O)(CCCCCCCCCCCCCCCCC)OC1C(COC1C(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@H]1OC[C@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCCCC
InChI	1/C60H114O8/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/h54-55,59-61H,4-53H2,1-3H3
InChI_3D	1S/C60H114O8/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/h54-55,59-61H,4-53H2,1-3H3/t54-,55+,59+,60-/m1/s1
AuxInfo	1/0/N:9,10,8,15,16,14,21,22,20,27,28,26,33,34,32,39,40,38,45,46,44,51,52,50,57,58,56,54,55,53,48,49,47,42,43,41,36,37,35,30,31,29,24,25,23,18,19,17,12,13,11,4,59,5,60,2,3,1,6,7,65,62,63,61,67,64,68,66/rA:182cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;;;;s1;s2;s3;s8;s9;s10;s11;s12;s13;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;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50s53;s51s54;s52s55;;s7s59;d1;d2;d3;s4s7;s5;s1s6;s2s59;s3s60;s4;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;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: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;19.643,-4.8794,0;10.8327,19.1282,0;-13.7636,11.8339,0;3.998,-1.5276,0;2.8179,5.2803,0;.0843,3.8191,0;18.6651,-4.6699,0;10.3317,18.2627,0;-12.8981,11.333,0;4.9758,-1.7371,0;3.3188,6.1458,0;-.7812,4.3201,0;17.6873,-4.4604,0;9.8308,17.3972,0;-12.0326,10.832,0;5.9536,-1.9466,0;3.8198,7.0113,0;-1.6467,4.821,0;16.7095,-4.2509,0;9.3299,16.5317,0;-11.1671,10.3311,0;6.9314,-2.1561,0;4.3207,7.8768,0;-2.5122,5.3219,0;15.7317,-4.0415,0;8.829,15.6662,0;-10.3016,9.8302,0;7.9092,-2.3656,0;4.8216,8.7423,0;-3.3777,5.8228,0;14.7539,-3.832,0;8.328,14.8007,0;-9.4361,9.3293,0;8.887,-2.5751,0;5.3225,9.6078,0;-4.2432,6.3237,0;13.7761,-3.6225,0;7.8271,13.9353,0;-8.5706,8.8284,0;9.8648,-2.7845,0;5.8234,10.4733,0;-5.1087,6.8247,0;12.7983,-3.413,0;7.3262,13.0698,0;-7.7051,8.3274,0;10.8427,-2.994,0;6.3244,11.3388,0;-5.9741,7.3256,0;11.8205,-3.2035,0;6.8253,12.2043,0;-6.8396,7.8265,0;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;-.7634,.7487,0;-.5571,1.3845,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;19.5382,-5.3683,0;19.7477,-4.3905,0;20.1319,-4.9841,0;11.2654,18.8777,0;10.3999,19.3787,0;11.0831,19.561,0;-14.014,11.4011,0;-13.5131,12.2666,0;-14.1963,12.0843,0;3.8932,-2.0165,0;4.1027,-1.0387,0;2.3852,5.5308,0;3.2507,5.0299,0;-.1662,3.3864,0;.3348,4.2519,0;18.7699,-4.181,0;18.5604,-5.1588,0;9.899,18.5132,0;10.7645,18.0123,0;-12.6476,11.7657,0;-13.1485,10.9002,0;4.871,-2.226,0;5.0805,-1.2482,0;2.8861,6.3963,0;3.7516,5.8954,0;-1.0317,3.8873,0;-.5307,4.7528,0;17.7921,-3.9715,0;17.5826,-4.9493,0;9.3981,17.6477,0;10.2636,17.1468,0;-11.7821,11.2648,0;-12.2831,10.3993,0;5.8488,-2.4355,0;6.0583,-1.4577,0;3.387,7.2618,0;4.2525,6.7609,0;-1.8971,4.3882,0;-1.3962,5.2537,0;16.8143,-3.762,0;16.6048,-4.7398,0;8.8971,16.7822,0;9.7626,16.2813,0;-10.9166,10.7639,0;-11.4176,9.8984,0;6.8267,-2.645,0;7.0361,-1.6672,0;3.8879,8.1273,0;4.7534,7.6263,0;-2.7626,4.8892,0;-2.2617,5.7546,0;15.8365,-3.5526,0;15.627,-4.5304,0;8.3962,15.9167,0;9.2617,15.4158,0;-10.0511,10.2629,0;-10.5521,9.3975,0;7.8045,-2.8545,0;8.014,-1.8767,0;4.3888,8.9928,0;5.2543,8.4918,0;-3.1272,6.2556,0;-3.6281,5.3901,0;14.8586,-3.3431,0;14.6492,-4.3209,0;7.8953,15.0512,0;8.7608,14.5503,0;-9.1857,9.762,0;-9.6866,8.8965,0;8.7823,-3.064,0;8.9918,-2.0862,0;4.8898,9.8583,0;5.7553,9.3573,0;-3.9927,6.7565,0;-4.4936,5.891,0;13.8808,-3.1336,0;13.6713,-4.1114,0;7.3944,14.1857,0;8.2599,13.6848,0;-8.3202,9.2611,0;-8.8211,8.3956,0;9.7601,-3.2735,0;9.9696,-2.2956,0;6.2562,10.2228,0;5.3907,10.7237,0;-5.3591,6.3919,0;-4.8582,7.2574,0;12.903,-2.9241,0;12.6935,-3.9019,0;6.8935,13.3202,0;7.759,12.8193,0;-7.4547,8.7602,0;-7.9556,7.8947,0;10.7379,-3.4829,0;10.9474,-2.5051,0;6.7571,11.0883,0;5.8916,11.5892,0;-6.2246,6.8928,0;-5.7237,7.7583,0;11.9252,-2.7146,0;11.7157,-3.6924,0;6.3925,12.4547,0;7.258,11.9538,0;-6.5892,8.2593,0;-7.0901,7.3938,0;1.8824,2.9332,0;2.7479,2.4323,0;2.247,1.5668,0;-.2234,-2.0341,0;
Duplicates	ChEBI185339_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185339_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185339_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185339_s0.sdf