CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185371 (100003)

Formula C₆₅H₁₀₂O₆

MW 979.52

InChIKey MJRMGSNLYWPJLO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 173

Number_Heavy_Atoms 71

Number_Rings 0

Number_Bonds 172

Rotat_Bonds 52

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 18.32

logP 19.2019

PSA 78.9

MR 312.736

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -294.25239

PM7_Total_Energy_ev -11131.83319

PM7_Electronic_Energy_ev -191239.49186

PM7_Dipole_Debye 4.52658

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.354

PM7_LUMO_Energy_ev 0.923

PM7_COSMO_Area_square_ang 816.37

PM7_COSMO_Volue_cubic_ang 1513.66

PM7_Electron_Affinity_ev -0.923

PM7_Ionization_Energy_ev 9.354

PM7_Energy_Gap_ev 10.277

PM7_Global_Hardness_ev 5.1385

PM7_Global_Softness_ev 0.19460932178651358

PM7_Chemical_Potential_ev -4.2155

PM7_Electronigativity_ev 4.2155

PM7_Back_Donation_Energy_ev -1.284625

PM7_Electrophilicity_ev 1.7291466624501313

OPENEYE_Name [(2~{S})-3-[(7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoyl]oxy-propyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate

SMILES C(=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC)OC(=O)CCCCC=CCC=CCC=CCCCCC)CC=CCC=CCC

Canonical_SMILES CCCCC/C=CC/C=CC/C=CC/C=CCCCCCC(=O)OC[C@H](OC(=O)CCCC/C=CC/C=CC/C=CCCCCC)COC(=O)CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCC

InChI 1/C65H102O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-39-42-45-48-51-54-57-63(66)69-60-62(71-65(68)59-56-53-50-47-44-41-36-27-24-21-18-15-12-9-6-3)61-70-64(67)58-55-52-49-46-43-40-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h7,10,16-21,25-29,32-36,39-40,42-44,47,62H,4-6,8-9,11-15,22-24,30-31,37-38,41,45-46,48-61H2,1-3H3

InChI_3D 1S/C65H102O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-39-42-45-48-51-54-57-63(66)69-60-62(71-65(68)59-56-53-50-47-44-41-36-27-24-21-18-15-12-9-6-3)61-70-64(67)58-55-52-49-46-43-40-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h7,10,16-21,25-29,32-36,39-40,42-44,47,62H,4-6,8-9,11-15,22-24,30-31,37-38,41,45-46,48-61H2,1-3H3/b10-7-,19-16-,20-17-,21-18-,28-25-,29-26-,34-32-,35-33-,36-27-,42-39-,43-40-,47-44-/t62-/m1/s1

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Duplicates ChEBI185371

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185371.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185371.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185371.sdf

Formula	C₆₅H₁₀₂O₆
MW	979.52
InChIKey	MJRMGSNLYWPJLO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	173
Number_Heavy_Atoms	71
Number_Rings	0
Number_Bonds	172
Rotat_Bonds	52
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	18.32
logP	19.2019
PSA	78.9
MR	312.736
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-294.25239
PM7_Total_Energy_ev	-11131.83319
PM7_Electronic_Energy_ev	-191239.49186
PM7_Dipole_Debye	4.52658
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.354
PM7_LUMO_Energy_ev	0.923
PM7_COSMO_Area_square_ang	816.37
PM7_COSMO_Volue_cubic_ang	1513.66
PM7_Electron_Affinity_ev	-0.923
PM7_Ionization_Energy_ev	9.354
PM7_Energy_Gap_ev	10.277
PM7_Global_Hardness_ev	5.1385
PM7_Global_Softness_ev	0.19460932178651358
PM7_Chemical_Potential_ev	-4.2155
PM7_Electronigativity_ev	4.2155
PM7_Back_Donation_Energy_ev	-1.284625
PM7_Electrophilicity_ev	1.7291466624501313
OPENEYE_Name	[(2~{S})-3-[(7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoyl]oxy-propyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate
SMILES	C(=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC)OC(=O)CCCCC=CCC=CCC=CCCCCC)CC=CCC=CCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CCCCCCC(=O)OC[C@H](OC(=O)CCCC/C=CC/C=CC/C=CCCCCC)COC(=O)CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C65H102O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-39-42-45-48-51-54-57-63(66)69-60-62(71-65(68)59-56-53-50-47-44-41-36-27-24-21-18-15-12-9-6-3)61-70-64(67)58-55-52-49-46-43-40-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h7,10,16-21,25-29,32-36,39-40,42-44,47,62H,4-6,8-9,11-15,22-24,30-31,37-38,41,45-46,48-61H2,1-3H3
InChI_3D	1S/C65H102O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-39-42-45-48-51-54-57-63(66)69-60-62(71-65(68)59-56-53-50-47-44-41-36-27-24-21-18-15-12-9-6-3)61-70-64(67)58-55-52-49-46-43-40-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h7,10,16-21,25-29,32-36,39-40,42-44,47,62H,4-6,8-9,11-15,22-24,30-31,37-38,41,45-46,48-61H2,1-3H3/b10-7-,19-16-,20-17-,21-18-,28-25-,29-26-,34-32-,35-33-,36-27-,42-39-,43-40-,47-44-/t62-/m1/s1
AuxInfo	1/0/N:28,29,30,40,49,50,19,59,60,13,52,53,34,42,43,7,21,24,3,15,18,31,36,39,1,9,12,2,5,32,33,4,6,8,10,11,35,37,16,17,38,22,23,14,44,45,20,54,55,41,61,62,51,56,57,58,46,47,48,63,64,65,25,26,27,66,67,68,69,70,71/rA:173cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;w3;w4;w5;w6;;w11;;;;;;;w13;w14;w15;w16;w17;w18;;;;;;;s1s3;s2s4;s5s6;s7s13;s8s16;s9s15;s10s17;s11s14;s12s18;s19s28;s20;s21;s24;s22;s23;s25;s26;s27;s29;s30;s41;s42;s43;s44;s45;s46;s47;s48s51;s49s52;s50s53;s54s56;s55s57;;;s63s64;d25;d26;d27;s25s63;s26s64;s27s65;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s28;s28;s28;s29;s29;s29;s30;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;s60;s61;s61;s62;s62;s63;s63;s64;s64;s65;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-27.5,-2.5981,0;-25.5,-2.5981,0;-.5,2.5981,0;-3,-1.7321,0;-28,-3.4641,0;-25,-1.7321,0;-14,7.2679,0;-14.866,7.7679,0;-1.5,4.3301,0;-14,5.2679,0;-30,-3.4641,0;-5,-1.7321,0;-23,-1.7321,0;-14.866,9.7679,0;-1,5.1962,0;-13.134,4.7679,0;-30.5,-4.3301,0;-5.5,-2.5981,0;-22.5,-.866,0;-15.732,10.2679,0;-11.5,-2.5981,0;-16.5,-.866,0;-13.134,-.2321,0;-2,6.9282,0;-35.5,-4.3301,0;-15.732,15.2679,0;-.5,.866,0;-1.5,-.866,0;-26.5,-2.5981,0;-1,3.4641,0;-4,-1.7321,0;-29,-3.4641,0;-24,-1.7321,0;-14,6.2679,0;-14.866,8.7679,0;-1.5,6.0622,0;-13.134,3.7679,0;-31.5,-4.3301,0;-15.732,11.2679,0;-6.5,-2.5981,0;-21.5,-.866,0;-10.5,-2.5981,0;-17.5,-.866,0;-13.134,.7679,0;-34.5,-4.3301,0;-15.732,14.2679,0;-13.134,2.7679,0;-32.5,-4.3301,0;-15.732,12.2679,0;-7.5,-2.5981,0;-20.5,-.866,0;-9.5,-2.5981,0;-18.5,-.866,0;-13.134,1.7679,0;-33.5,-4.3301,0;-15.732,13.2679,0;-8.5,-2.5981,0;-19.5,-.866,0;-13,-1.7321,0;-15,-1.7321,0;-14,-1.7321,0;-12,-3.4641,0;-16,0,0;-12.268,-.7321,0;-12,-1.7321,0;-16,-1.7321,0;-14,-.7321,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;-27.75,-2.1651,0;-25.25,-3.0311,0;0,2.5981,0;-2.75,-2.1651,0;-27.75,-3.8971,0;-25.25,-1.299,0;-13.567,7.5179,0;-15.299,7.5179,0;-2,4.3301,0;-14.433,5.0179,0;-30.25,-3.0311,0;-5.25,-1.299,0;-22.75,-2.1651,0;-14.433,10.0179,0;-.5,5.1962,0;-12.701,5.0179,0;-30.25,-4.7631,0;-5.25,-3.0311,0;-22.75,-.433,0;-16.1651,10.0179,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-35.5,-3.8301,0;-35.5,-4.8301,0;-36,-4.3301,0;-15.232,15.2679,0;-16.232,15.2679,0;-15.732,15.7679,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-26.5,-3.0981,0;-26.5,-2.0981,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-29,-2.9641,0;-29,-3.9641,0;-24,-2.2321,0;-24,-1.2321,0;-14.5,6.2679,0;-13.5,6.2679,0;-14.366,8.7679,0;-15.366,8.7679,0;-1.933,5.8122,0;-1.067,6.3122,0;-13.634,3.7679,0;-12.634,3.7679,0;-31.5,-3.8301,0;-31.5,-4.8301,0;-15.232,11.2679,0;-16.232,11.2679,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-21.5,-1.366,0;-21.5,-.366,0;-10.5,-3.0981,0;-10.5,-2.0981,0;-17.5,-.366,0;-17.5,-1.366,0;-12.634,.7679,0;-13.634,.7679,0;-34.5,-4.8301,0;-34.5,-3.8301,0;-16.232,14.2679,0;-15.232,14.2679,0;-13.634,2.7679,0;-12.634,2.7679,0;-32.5,-3.8301,0;-32.5,-4.8301,0;-15.232,12.2679,0;-16.232,12.2679,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-20.5,-1.366,0;-20.5,-.366,0;-9.5,-3.0981,0;-9.5,-2.0981,0;-18.5,-.366,0;-18.5,-1.366,0;-12.634,1.7679,0;-13.634,1.7679,0;-33.5,-4.8301,0;-33.5,-3.8301,0;-16.232,13.2679,0;-15.232,13.2679,0;-8.5,-2.0981,0;-8.5,-3.0981,0;-19.5,-1.366,0;-19.5,-.366,0;-13,-2.2321,0;-13,-1.2321,0;-15,-1.2321,0;-15,-2.2321,0;-14,-2.2321,0;
Duplicates	ChEBI185371
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185371.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185371.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185371.sdf