CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185513 (100137)

Formula C₆₅H₉₈O₆

MW 975.49

InChIKey SELGUPPPTRUQAL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 169

Number_Heavy_Atoms 71

Number_Rings 0

Number_Bonds 168

Rotat_Bonds 50

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 17.01

logP 18.7539

PSA 78.9

MR 311.788

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -235.0599

PM7_Total_Energy_ev -11076.28391

PM7_Electronic_Energy_ev -179456.89935

PM7_Dipole_Debye 2.37902

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.422

PM7_LUMO_Energy_ev 0.771

PM7_COSMO_Area_square_ang 896.75

PM7_COSMO_Volue_cubic_ang 1459.28

PM7_Electron_Affinity_ev -0.771

PM7_Ionization_Energy_ev 9.422

PM7_Energy_Gap_ev 10.193

PM7_Global_Hardness_ev 5.0965

PM7_Global_Softness_ev 0.19621308741293045

PM7_Chemical_Potential_ev -4.3255

PM7_Electronigativity_ev 4.3255

PM7_Back_Donation_Energy_ev -1.274125

PM7_Electrophilicity_ev 1.835568551947415

OPENEYE_Name [(2~{R})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]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)CCCCC=CCC=CCC=CCC=CCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC

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

InChI 1/C65H98O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h9,12,16-21,25-29,32-36,40-45,49-50,52-53,62H,4-8,10-11,13-15,22-24,30-31,37-39,46-48,51,54-61H2,1-3H3

InChI_3D 1S/C65H98O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h9,12,16-21,25-29,32-36,40-45,49-50,52-53,62H,4-8,10-11,13-15,22-24,30-31,37-39,46-48,51,54-61H2,1-3H3/b12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,34-32-,35-33-,36-27-,43-40-,44-41-,45-42-,52-49-,53-50-/t62-/m1/s1

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Duplicates ChEBI185513

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185513.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185513.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185513.sdf

Formula	C₆₅H₉₈O₆
MW	975.49
InChIKey	SELGUPPPTRUQAL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	169
Number_Heavy_Atoms	71
Number_Rings	0
Number_Bonds	168
Rotat_Bonds	50
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	17.01
logP	18.7539
PSA	78.9
MR	311.788
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-235.0599
PM7_Total_Energy_ev	-11076.28391
PM7_Electronic_Energy_ev	-179456.89935
PM7_Dipole_Debye	2.37902
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.422
PM7_LUMO_Energy_ev	0.771
PM7_COSMO_Area_square_ang	896.75
PM7_COSMO_Volue_cubic_ang	1459.28
PM7_Electron_Affinity_ev	-0.771
PM7_Ionization_Energy_ev	9.422
PM7_Energy_Gap_ev	10.193
PM7_Global_Hardness_ev	5.0965
PM7_Global_Softness_ev	0.19621308741293045
PM7_Chemical_Potential_ev	-4.3255
PM7_Electronigativity_ev	4.3255
PM7_Back_Donation_Energy_ev	-1.274125
PM7_Electrophilicity_ev	1.835568551947415
OPENEYE_Name	[(2~{R})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]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)CCCCC=CCC=CCC=CCC=CCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)OC[C@H](OC(=O)CC/C=CC/C=C/C/C=CC/C=CC/C=CCCCCC)COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C65H98O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h9,12,16-21,25-29,32-36,40-45,49-50,52-53,62H,4-8,10-11,13-15,22-24,30-31,37-39,46-48,51,54-61H2,1-3H3
InChI_3D	1S/C65H98O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h9,12,16-21,25-29,32-36,40-45,49-50,52-53,62H,4-8,10-11,13-15,22-24,30-31,37-39,46-48,51,54-61H2,1-3H3/b12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,34-32-,35-33-,36-27-,43-40-,44-41-,45-42-,52-49-,53-50-/t62-/m1/s1
AuxInfo	1/0/N:33,34,32,55,56,46,61,62,23,58,59,17,50,51,40,27,28,11,21,22,5,43,44,39,14,15,10,8,9,37,38,3,4,1,2,16,35,36,45,6,7,20,12,13,26,41,42,49,18,19,57,24,25,60,47,48,53,52,54,64,63,65,30,29,31,67,66,68,70,69,71/rA:169cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;;w5;w6;w7;w8;w9;w10;;;;;;;w17;w18;w19;w20;w21;w22;;;;;;;s1s6;s2s7;s3s8;s4s9;s5s10;s11s17;s12s18;s13s19;s14s21;s15s22;s16s20;s23s32;s24;s25;s26;s27;s28;s29s47;s30;s31s48;s33;s34;s49;s50;s51;s53s57;s55s58;s56s59;;;s63s64;d29;d30;d31;s29s63;s30s64;s31s65;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;s32;s32;s32;s33;s33;s33;s34;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:;-13.1603,5.5263,0;-.5,-.866,0;-14.0263,6.0263,0;-10,20.7846,0;-1,1.7321,0;-11.4282,6.5263,0;.5,-2.5981,0;-14.0263,8.0263,0;-9,19.0526,0;-9.5,21.6506,0;-.5,2.5981,0;-10.5622,6.0263,0;0,-3.4641,0;-14.8923,8.5263,0;-9.5,18.1865,0;-7.5,21.6506,0;-1.5,4.3301,0;-8.8301,7.0263,0;-8.5,16.4545,0;1,-5.1962,0;-14.8923,10.5263,0;-7,22.5167,0;-1,5.1962,0;-7.9641,6.5263,0;-9,15.5885,0;2,-5.1962,0;-15.7583,11.0263,0;-2.5,7.7942,0;-6.5,11.2583,0;-5.366,8.0263,0;-5,22.5167,0;4.5,-9.5263,0;-15.7583,16.0263,0;-.5,.866,0;-12.2942,6.0263,0;0,-1.7321,0;-14.0263,7.0263,0;-9.5,19.9186,0;-8.5,21.6506,0;-1,3.4641,0;-9.6962,6.5263,0;.5,-4.3301,0;-14.8923,9.5263,0;-9,17.3205,0;-6,22.5167,0;-1.5,6.0622,0;-7.0981,7.0263,0;-8.5,14.7224,0;2.5,-6.0622,0;-15.7583,12.0263,0;-2,6.9282,0;-7,12.1244,0;-6.232,7.5263,0;4,-8.6603,0;-15.7583,15.0263,0;-8,13.8564,0;3,-6.9282,0;-15.7583,13.0263,0;-7.5,12.9904,0;3.5,-7.7942,0;-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;-13.1603,5.0263,0;-1,-.866,0;-14.4593,5.7763,0;-10.5,20.7846,0;-1.5,1.7321,0;-11.4282,7.0263,0;1,-2.5981,0;-13.5933,8.2763,0;-8.5,19.0526,0;-9.75,22.0837,0;0,2.5981,0;-10.5622,5.5263,0;-.5,-3.4641,0;-15.3253,8.2763,0;-10,18.1865,0;-7.25,21.2176,0;-2,4.3301,0;-8.8301,7.5263,0;-8,16.4545,0;.75,-5.6292,0;-14.4593,10.7763,0;-7.25,22.9497,0;-.5,5.1962,0;-7.9641,6.0263,0;-9.5,15.5885,0;2.25,-4.7631,0;-16.1913,10.7763,0;-5,22.0167,0;-5,23.0167,0;-4.5,22.5167,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;-15.2583,16.0263,0;-16.2583,16.0263,0;-15.7583,16.5263,0;-.933,.616,0;-.067,1.116,0;-12.5442,6.4593,0;-12.0442,5.5933,0;.433,-1.4821,0;-.433,-1.9821,0;-13.5263,7.0263,0;-14.5263,7.0263,0;-9.067,20.1686,0;-9.933,19.6686,0;-8.5,21.1506,0;-8.5,22.1506,0;-1.433,3.2141,0;-.567,3.7141,0;-9.9462,6.9593,0;-9.4462,6.0933,0;.067,-4.5801,0;.933,-4.0801,0;-14.3923,9.5263,0;-15.3923,9.5263,0;-8.567,17.5705,0;-9.433,17.0705,0;-6,22.0167,0;-6,23.0167,0;-1.933,5.8122,0;-1.067,6.3122,0;-7.3481,7.4593,0;-6.8481,6.5933,0;-8.067,14.9724,0;-8.933,14.4724,0;2.067,-6.3122,0;2.933,-5.8122,0;-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;-16.2583,15.0263,0;-15.2583,15.0263,0;-7.567,14.1064,0;-8.433,13.6064,0;2.567,-7.1782,0;3.433,-6.6782,0;-15.2583,13.0263,0;-16.2583,13.0263,0;-7.933,12.7404,0;-7.067,13.2404,0;3.933,-7.5442,0;3.067,-8.0442,0;-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	ChEBI185513
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185513.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185513.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185513.sdf