CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184696 (99391)

Formula C₆₅H₁₀₆O₆

MW 983.55

InChIKey OPGADZLRJKXWIM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 177

Number_Heavy_Atoms 71

Number_Rings 0

Number_Bonds 176

Rotat_Bonds 54

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 19.63

logP 19.6499

PSA 78.9

MR 313.684

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -330.94558

PM7_Total_Energy_ev -11187.19337

PM7_Electronic_Energy_ev -181549.49964

PM7_Dipole_Debye 3.81148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.478

PM7_LUMO_Energy_ev 0.673

PM7_COSMO_Area_square_ang 900.06

PM7_COSMO_Volue_cubic_ang 1544.42

PM7_Electron_Affinity_ev -0.673

PM7_Ionization_Energy_ev 9.478

PM7_Energy_Gap_ev 10.151

PM7_Global_Hardness_ev 5.0755

PM7_Global_Softness_ev 0.19702492365284208

PM7_Chemical_Potential_ev -4.4025

PM7_Electronigativity_ev 4.4025

PM7_Back_Donation_Energy_ev -1.268875

PM7_Electrophilicity_ev 1.909369150822579

OPENEYE_Name [(2~{S})-3-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propyl] (~{Z})-docos-13-enoate

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

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

InChI 1/C65H106O6/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/h9,12,16,18-19,21,25-29,32,34,36,39,42,44,47-48,51,62H,4-8,10-11,13-15,17,20,22-24,30-31,33,35,37-38,40-41,43,45-46,49-50,52-61H2,1-3H3

InChI_3D 1S/C65H106O6/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/h9,12,16,18-19,21,25-29,32,34,36,39,42,44,47-48,51,62H,4-8,10-11,13-15,17,20,22-24,30-31,33,35,37-38,40-41,43,45-46,49-50,52-61H2,1-3H3/b12-9-,19-16-,21-18-,28-25-,29-26-,34-32-,36-27-,42-39-,47-44-,51-48-/t62-/m1/s1

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Duplicates ChEBI184696

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184696.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184696.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184696.sdf

Formula	C₆₅H₁₀₆O₆
MW	983.55
InChIKey	OPGADZLRJKXWIM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	177
Number_Heavy_Atoms	71
Number_Rings	0
Number_Bonds	176
Rotat_Bonds	54
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	19.63
logP	19.6499
PSA	78.9
MR	313.684
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-330.94558
PM7_Total_Energy_ev	-11187.19337
PM7_Electronic_Energy_ev	-181549.49964
PM7_Dipole_Debye	3.81148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.478
PM7_LUMO_Energy_ev	0.673
PM7_COSMO_Area_square_ang	900.06
PM7_COSMO_Volue_cubic_ang	1544.42
PM7_Electron_Affinity_ev	-0.673
PM7_Ionization_Energy_ev	9.478
PM7_Energy_Gap_ev	10.151
PM7_Global_Hardness_ev	5.0755
PM7_Global_Softness_ev	0.19702492365284208
PM7_Chemical_Potential_ev	-4.4025
PM7_Electronigativity_ev	4.4025
PM7_Back_Donation_Energy_ev	-1.268875
PM7_Electrophilicity_ev	1.909369150822579
OPENEYE_Name	[(2~{S})-3-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propyl] (~{Z})-docos-13-enoate
SMILES	C(=CCC=CCC=CCCCCC)CC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCC=CCC=CCC=CCC=CCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCC
InChI	1/C65H106O6/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/h9,12,16,18-19,21,25-29,32,34,36,39,42,44,47-48,51,62H,4-8,10-11,13-15,17,20,22-24,30-31,33,35,37-38,40-41,43,45-46,49-50,52-61H2,1-3H3
InChI_3D	1S/C65H106O6/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/h9,12,16,18-19,21,25-29,32,34,36,39,42,44,47-48,51,62H,4-8,10-11,13-15,17,20,22-24,30-31,33,35,37-38,40-41,43,45-46,49-50,52-61H2,1-3H3/b12-9-,19-16-,21-18-,28-25-,29-26-,34-32-,36-27-,42-39-,47-44-,51-48-/t62-/m1/s1
AuxInfo	1/0/N:25,26,24,43,44,34,51,52,15,46,56,11,37,57,30,18,53,7,14,47,3,32,38,29,9,19,6,5,20,28,39,2,48,1,54,10,27,58,4,60,33,8,62,13,31,61,17,12,59,36,16,55,45,35,49,50,40,41,42,63,64,65,21,22,23,66,67,68,69,70,71/rA:177cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;w3;w4;w5;w6;;;;;w11;w12;w13;w14;;w19;;;;;;;s1s4;s2s5;s3s6;s7s11;s8s12;s9s14;s10s13;s15s24;s16;s17;s18;s19;s20;s21s35;s22;s23;s25;s26;s36;s37;s38;s39;s41;s42s45;s43s46;s44;s47;s48;s49;s52;s53s56;s54;s55;s58;s59;s60s61;;;s63s64;d21;d22;d23;s21s63;s22s64;s23s65;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s24;s24;s24;s25;s25;s25;s26;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;s60;s61;s61;s62;s62;s63;s63;s64;s64;s65;/rC:;-.5,-.866,0;-14.8923,4.5263,0;-1,1.7321,0;.5,-2.5981,0;-13.1603,5.5263,0;-15.7583,5.0263,0;-.5,2.5981,0;0,-3.4641,0;-12.2942,5.0263,0;-15.7583,7.0263,0;-1.5,4.3301,0;-10.5622,6.0263,0;1,-5.1962,0;-16.6244,7.5263,0;-1,5.1962,0;-9.6962,5.5263,0;2,-5.1962,0;-12,22.5167,0;-12.5,21.6506,0;-2.5,7.7942,0;-6.5,11.2583,0;-5.366,8.0263,0;-16.6244,9.5263,0;4.5,-9.5263,0;-4,22.5167,0;-.5,.866,0;0,-1.7321,0;-14.0263,5.0263,0;-15.7583,6.0263,0;-1,3.4641,0;.5,-4.3301,0;-11.4282,5.5263,0;-16.6244,8.5263,0;-1.5,6.0622,0;-8.8301,6.0263,0;2.5,-6.0622,0;-11,22.5167,0;-12,20.7846,0;-2,6.9282,0;-7,12.1244,0;-6.232,7.5263,0;4,-8.6603,0;-5,22.5167,0;-7.9641,6.5263,0;3,-6.9282,0;-10,22.5167,0;-11.5,19.9186,0;-7.5,12.9904,0;-7.0981,7.0263,0;3.5,-7.7942,0;-6,22.5167,0;-9,22.5167,0;-11,19.0526,0;-8,13.8564,0;-7,22.5167,0;-8,22.5167,0;-10.5,18.1865,0;-8.5,14.7224,0;-10,17.3205,0;-9,15.5885,0;-9.5,16.4545,0;-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;-1,-.866,0;-14.8923,4.0263,0;-1.5,1.7321,0;1,-2.5981,0;-13.1603,6.0263,0;-16.1913,4.7763,0;0,2.5981,0;-.5,-3.4641,0;-12.2942,4.5263,0;-15.3253,7.2763,0;-2,4.3301,0;-10.5622,6.5263,0;.75,-5.6292,0;-17.0574,7.2763,0;-.5,5.1962,0;-9.6962,5.0263,0;2.25,-4.7631,0;-12.25,22.9497,0;-13,21.6506,0;-16.1244,9.5263,0;-17.1244,9.5263,0;-16.6244,10.0263,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;-4,22.0167,0;-4,23.0167,0;-3.5,22.5167,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-14.2763,5.4593,0;-13.7763,4.5933,0;-15.2583,6.0263,0;-16.2583,6.0263,0;-1.433,3.2141,0;-.567,3.7141,0;.067,-4.5801,0;.933,-4.0801,0;-11.6782,5.9593,0;-11.1782,5.0933,0;-16.1244,8.5263,0;-17.1244,8.5263,0;-1.933,5.8122,0;-1.067,6.3122,0;-9.0801,6.4593,0;-8.5801,5.5933,0;2.067,-6.3122,0;2.933,-5.8122,0;-11,22.0167,0;-11,23.0167,0;-11.567,21.0346,0;-12.433,20.5346,0;-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;-5,23.0167,0;-5,22.0167,0;-8.2141,6.9593,0;-7.7141,6.0933,0;2.567,-7.1782,0;3.433,-6.6782,0;-10,22.0167,0;-10,23.0167,0;-11.067,20.1686,0;-11.933,19.6686,0;-7.933,12.7404,0;-7.067,13.2404,0;-6.8481,6.5933,0;-7.3481,7.4593,0;3.933,-7.5442,0;3.067,-8.0442,0;-6,23.0167,0;-6,22.0167,0;-9,22.0167,0;-9,23.0167,0;-10.567,19.3026,0;-11.433,18.8026,0;-8.433,13.6064,0;-7.567,14.1064,0;-7,23.0167,0;-7,22.0167,0;-8,22.0167,0;-8,23.0167,0;-10.067,18.4365,0;-10.933,17.9365,0;-8.933,14.4724,0;-8.067,14.9724,0;-9.567,17.5705,0;-10.433,17.0705,0;-9.433,15.3385,0;-8.567,15.8385,0;-9.067,16.7045,0;-9.933,16.2045,0;-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	ChEBI184696
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184696.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184696.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184696.sdf