CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180865 (96644)

Formula C₆₉H₁₀₄O₆

MW 1029.58

InChIKey YBMQXJFPJHJVFM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 179

Number_Heavy_Atoms 75

Number_Rings 0

Number_Bonds 178

Rotat_Bonds 53

Unbranched_Chain 21

Chiral_Centers 0

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 18.33

logP 20.0903

PSA 78.9

MR 330.542

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.10448

PM7_Total_Energy_ev -11648.22542

PM7_Electronic_Energy_ev -188293.60925

PM7_Dipole_Debye 2.69828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.397

PM7_LUMO_Energy_ev 0.664

PM7_COSMO_Area_square_ang 976.65

PM7_COSMO_Volue_cubic_ang 1566.11

PM7_Electron_Affinity_ev -0.664

PM7_Ionization_Energy_ev 9.397

PM7_Energy_Gap_ev 10.061

PM7_Global_Hardness_ev 5.0305

PM7_Global_Softness_ev 0.19878739687903788

PM7_Chemical_Potential_ev -4.3665

PM7_Electronigativity_ev 4.3665

PM7_Back_Donation_Energy_ev -1.257625

PM7_Electrophilicity_ev 1.89507228406719

OPENEYE_Name 2,3-bis[[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoyl]oxy]propyl (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoate

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

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

InChI 1/C69H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,34-39,43-48,52-57,66H,4-15,22-24,31-33,40-42,49-51,58-65H2,1-3H3

InChI_3D 1S/C69H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,34-39,43-48,52-57,66H,4-15,22-24,31-33,40-42,49-51,58-65H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,37-34-,38-35-,39-36-,46-43-,47-44-,48-45-,55-52-,56-53-,57-54-

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Duplicates ChEBI180865

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180865.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180865.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180865.sdf

Formula	C₆₉H₁₀₄O₆
MW	1029.58
InChIKey	YBMQXJFPJHJVFM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	179
Number_Heavy_Atoms	75
Number_Rings	0
Number_Bonds	178
Rotat_Bonds	53
Unbranched_Chain	21
Chiral_Centers	0
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	18.33
logP	20.0903
PSA	78.9
MR	330.542
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.10448
PM7_Total_Energy_ev	-11648.22542
PM7_Electronic_Energy_ev	-188293.60925
PM7_Dipole_Debye	2.69828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.397
PM7_LUMO_Energy_ev	0.664
PM7_COSMO_Area_square_ang	976.65
PM7_COSMO_Volue_cubic_ang	1566.11
PM7_Electron_Affinity_ev	-0.664
PM7_Ionization_Energy_ev	9.397
PM7_Energy_Gap_ev	10.061
PM7_Global_Hardness_ev	5.0305
PM7_Global_Softness_ev	0.19878739687903788
PM7_Chemical_Potential_ev	-4.3665
PM7_Electronigativity_ev	4.3665
PM7_Back_Donation_Energy_ev	-1.257625
PM7_Electrophilicity_ev	1.89507228406719
OPENEYE_Name	2,3-bis[[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoyl]oxy]propyl (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoate
SMILES	C(=CCC=CCC=CCCCCC)CC=CCC=CCCC(=O)OCC(COC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)O[C@H](COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCC)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCC
InChI	1/C69H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,34-39,43-48,52-57,66H,4-15,22-24,31-33,40-42,49-51,58-65H2,1-3H3
InChI_3D	1S/C69H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,34-39,43-48,52-57,66H,4-15,22-24,31-33,40-42,49-51,58-65H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,37-34-,38-35-,39-36-,46-43-,47-44-,48-45-,55-52-,56-53-,57-54-
AuxInfo	1/0/N:34,35,36,58,59,60,64,65,66,61,62,63,52,53,54,28,29,30,22,23,24,46,47,48,16,17,18,10,11,12,40,41,42,4,5,6,1,2,3,37,38,39,7,8,9,13,14,15,43,44,45,19,20,21,25,26,27,49,50,51,55,56,57,67,68,69,31,32,33,70,71,72,73,74,75/E:(1,2)(4,5)(7,8)(10,11)(13,14)(16,17)(19,20)(22,23)(25,26)(28,29)(31,32)(34,35)(37,38)(40,41)(43,44)(46,47)(49,50)(52,53)(55,56)(58,59)(61,62)(64,65)(67,68)(70,71)(73,74)/rA:179nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w1;w2;w3;;;;;;;w7;w8;w9;w10;w11;w12;;;;;;;w19;w20;w21;w22;w23;w24;;;;;;;s1s7;s2s8;s3s9;s4s10;s5s11;s6s12;s13s19;s14s20;s15s21;s16s22;s17s23;s18s24;s25;s26;s27;s28;s29;s30;s31s49;s32s50;s33s51;s34;s35;s36;s52;s53;s54;s58s61;s59s62;s60s63;;;s67s68;d31;d32;d33;s31s67;s32s68;s33s69;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s34;s34;s34;s35;s35;s35;s36;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;s65;s66;s66;s67;s67;s68;s68;s69;/rC:;-9,19.0526,0;-13.1603,5.5263,0;-.5,-.866,0;-8.5,19.9186,0;-14.0263,6.0263,0;-1,1.7321,0;-8,17.3205,0;-11.4282,6.5263,0;.5,-2.5981,0;-6.5,19.9186,0;-14.0263,8.0263,0;-.5,2.5981,0;-8.5,16.4545,0;-10.5622,6.0263,0;0,-3.4641,0;-6,20.7846,0;-14.8923,8.5263,0;-1.5,4.3301,0;-7.5,14.7224,0;-8.8301,7.0263,0;1,-5.1962,0;-4,20.7846,0;-14.8923,10.5263,0;-1,5.1962,0;-8,13.8564,0;-7.9641,6.5263,0;2,-5.1962,0;-3.5,21.6506,0;-15.7583,11.0263,0;-2.5,7.7942,0;-6.5,11.2583,0;-5.366,8.0263,0;4.5,-9.5263,0;1.5,21.6506,0;-15.7583,16.0263,0;-.5,.866,0;-8.5,18.1865,0;-12.2942,6.0263,0;0,-1.7321,0;-7.5,19.9186,0;-14.0263,7.0263,0;-1,3.4641,0;-8,15.5885,0;-9.6962,6.5263,0;.5,-4.3301,0;-5,20.7846,0;-14.8923,9.5263,0;-1.5,6.0622,0;-7.5,12.9904,0;-7.0981,7.0263,0;2.5,-6.0622,0;-2.5,21.6506,0;-15.7583,12.0263,0;-2,6.9282,0;-7,12.1244,0;-6.232,7.5263,0;4,-8.6603,0;.5,21.6506,0;-15.7583,15.0263,0;3,-6.9282,0;-1.5,21.6506,0;-15.7583,13.0263,0;3.5,-7.7942,0;-.5,21.6506,0;-15.7583,14.0263,0;-4,8.6603,0;-5,10.3923,0;-4.5,9.5263,0;-2,8.6603,0;-7,10.3923,0;-4.5,7.5263,0;-3.5,7.7942,0;-5.5,11.2583,0;-5.366,9.0263,0;.5,0,0;-9.5,19.0526,0;-13.1603,5.0263,0;-1,-.866,0;-8.75,20.3516,0;-14.4593,5.7763,0;-1.5,1.7321,0;-7.5,17.3205,0;-11.4282,7.0263,0;1,-2.5981,0;-6.25,19.4856,0;-13.5933,8.2763,0;0,2.5981,0;-9,16.4545,0;-10.5622,5.5263,0;-.5,-3.4641,0;-6.25,21.2176,0;-15.3253,8.2763,0;-2,4.3301,0;-7,14.7224,0;-8.8301,7.5263,0;.75,-5.6292,0;-3.75,20.3516,0;-14.4593,10.7763,0;-.5,5.1962,0;-8.5,13.8564,0;-7.9641,6.0263,0;2.25,-4.7631,0;-3.75,22.0837,0;-16.1913,10.7763,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;1.5,21.1506,0;1.5,22.1506,0;2,21.6506,0;-15.2583,16.0263,0;-16.2583,16.0263,0;-15.7583,16.5263,0;-.933,.616,0;-.067,1.116,0;-8.067,18.4365,0;-8.933,17.9365,0;-12.5442,6.4593,0;-12.0442,5.5933,0;.433,-1.4821,0;-.433,-1.9821,0;-7.5,19.4186,0;-7.5,20.4186,0;-13.5263,7.0263,0;-14.5263,7.0263,0;-1.433,3.2141,0;-.567,3.7141,0;-7.567,15.8385,0;-8.433,15.3385,0;-9.9462,6.9593,0;-9.4462,6.0933,0;.067,-4.5801,0;.933,-4.0801,0;-5,20.2846,0;-5,21.2846,0;-14.3923,9.5263,0;-15.3923,9.5263,0;-1.933,5.8122,0;-1.067,6.3122,0;-7.067,13.2404,0;-7.933,12.7404,0;-7.3481,7.4593,0;-6.8481,6.5933,0;2.067,-6.3122,0;2.933,-5.8122,0;-2.5,21.1506,0;-2.5,22.1506,0;-15.2583,12.0263,0;-16.2583,12.0263,0;-1.567,7.1782,0;-2.433,6.6782,0;-7.433,11.8744,0;-6.567,12.3744,0;-5.982,7.0933,0;-6.482,7.9593,0;4.433,-8.4103,0;3.567,-8.9103,0;.5,22.1506,0;.5,21.1506,0;-16.2583,15.0263,0;-15.2583,15.0263,0;2.567,-7.1782,0;3.433,-6.6782,0;-1.5,21.1506,0;-1.5,22.1506,0;-15.2583,13.0263,0;-16.2583,13.0263,0;3.933,-7.5442,0;3.067,-8.0442,0;-.5,22.1506,0;-.5,21.1506,0;-16.2583,14.0263,0;-15.2583,14.0263,0;-3.567,8.9103,0;-4.433,8.4103,0;-5.433,10.1423,0;-4.567,10.6423,0;-4.067,9.7763,0;
Duplicates	ChEBI180865
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180865.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180865.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180865.sdf