CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184819 (99511)

Formula C₆₅H₉₄O₆

MW 971.45

InChIKey SPSBLRYGGKMXHD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 165

Number_Heavy_Atoms 71

Number_Rings 0

Number_Bonds 164

Rotat_Bonds 48

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 15.7

logP 18.3059

PSA 78.9

MR 310.84

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.24881

PM7_Total_Energy_ev -11020.75394

PM7_Electronic_Energy_ev -180014.42775

PM7_Dipole_Debye 1.62952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.433

PM7_LUMO_Energy_ev 0.757

PM7_COSMO_Area_square_ang 840.81

PM7_COSMO_Volue_cubic_ang 1485.16

PM7_Electron_Affinity_ev -0.757

PM7_Ionization_Energy_ev 9.433

PM7_Energy_Gap_ev 10.19

PM7_Global_Hardness_ev 5.095

PM7_Global_Softness_ev 0.19627085377821393

PM7_Chemical_Potential_ev -4.338

PM7_Electronigativity_ev 4.338

PM7_Back_Donation_Energy_ev -1.27375

PM7_Electrophilicity_ev 1.846736408243376

OPENEYE_Name [(2~{R})-2,3-bis[[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy]propyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate

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

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

InChI 1/C65H94O6/c1-4-7-10-13-16-19-22-25-28-31-32-35-37-40-43-46-49-52-55-58-64(67)70-61-62(71-65(68)59-56-53-50-47-44-41-38-34-30-27-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,32,35-36,38-41,43,45,47-50,52,62H,4-6,13-15,22-24,31,33-34,37,42,44,46,51,53-61H2,1-3H3

InChI_3D 1S/C65H94O6/c1-4-7-10-13-16-19-22-25-28-31-32-35-37-40-43-46-49-52-55-58-64(67)70-61-62(71-65(68)59-56-53-50-47-44-41-38-34-30-27-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,32,35-36,38-41,43,45,47-50,52,62H,4-6,13-15,22-24,31,33-34,37,42,44,46,51,53-61H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,35-32-,39-36-,41-38-,43-40-,48-45-,50-47-,52-49-/t62-/m1/s1

AuxInfo 1/0/N:36,37,38,52,53,54,27,28,29,21,22,23,46,47,48,15,16,17,9,10,11,40,41,42,3,5,6,1,7,8,39,2,44,45,4,13,43,14,19,12,20,50,18,51,25,49,26,31,24,32,56,30,57,61,55,62,59,58,60,64,63,65,34,33,35,67,66,68,70,69,71/rA:165cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;;w9;w10;w11;w12;w13;w14;;;;;;;w21;w22;w23;w24;w25;w26;;;;;;;s1s2;s3s9;s5s10;s6s11;s4s12;s7s13;s8s14;s15s21;s16s22;s17s23;s18s24;s19s25;s20s26;s27s36;s28s37;s29s38;s30;s31;s32;s33s55;s34;s35;s56s59;s57s60;;;s63s64;d33;d34;d35;s33s63;s34s64;s35s65;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;s31;s32;s36;s36;s36;s37;s37;s37;s38;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;22,5.1962,0;11.7321,-7.5359,0;21.5,4.3301,0;10.866,-7.0359,0;-2.5,-.866,0;24,5.1962,0;11.7321,-9.5359,0;1.5,2.5981,0;19.5,4.3301,0;10.866,-5.0359,0;-3,-1.7321,0;24.5,6.0622,0;12.5981,-10.0359,0;2,3.4641,0;19,3.4641,0;10,-4.5359,0;-5,-1.7321,0;26.5,6.0622,0;12.5981,-12.0359,0;4,3.4641,0;17,3.4641,0;10,-2.5359,0;-5.5,-2.5981,0;27,6.9282,0;13.4641,-12.5359,0;4.5,4.3301,0;16.5,2.5981,0;9.134,-2.0359,0;7.5,4.3301,0;12.5,2.5981,0;9.134,1.9641,0;-4.5,-4.3301,0;29,6.9282,0;13.4641,-14.5359,0;-.5,.866,0;-1.5,-.866,0;23,5.1962,0;11.7321,-8.5359,0;.5,2.5981,0;20.5,4.3301,0;10.866,-6.0359,0;-4,-1.7321,0;25.5,6.0622,0;12.5981,-11.0359,0;3,3.4641,0;18,3.4641,0;10,-3.5359,0;-5,-3.4641,0;28,6.9282,0;13.4641,-13.5359,0;5.5,4.3301,0;15.5,2.5981,0;9.134,-1.0359,0;6.5,4.3301,0;13.5,2.5981,0;9.134,.9641,0;14.5,2.5981,0;9.134,-.0359,0;9,3.4641,0;11,3.4641,0;10,3.4641,0;8,5.1962,0;12,1.7321,0;8.268,2.4641,0;8,3.4641,0;12,3.4641,0;10,2.4641,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;21.75,5.6292,0;12.1651,-7.2859,0;21.75,3.8971,0;10.433,-7.2859,0;-2.75,-.433,0;24.25,4.7631,0;11.299,-9.7859,0;1.75,2.1651,0;19.25,4.7631,0;11.299,-4.7859,0;-2.75,-2.1651,0;24.25,6.4952,0;13.0311,-9.7859,0;1.75,3.8971,0;19.25,3.0311,0;9.567,-4.7859,0;-5.25,-1.299,0;26.75,5.6292,0;12.1651,-12.2859,0;4.25,3.0311,0;16.75,3.8971,0;10.433,-2.2859,0;-6,-2.5981,0;26.75,7.3612,0;13.8971,-12.2859,0;4.25,4.7631,0;16.75,2.1651,0;8.701,-2.2859,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;29,6.4282,0;29,7.4282,0;29.5,6.9282,0;12.9641,-14.5359,0;13.9641,-14.5359,0;13.4641,-15.0359,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;23,4.6962,0;23,5.6962,0;11.2321,-8.5359,0;12.2321,-8.5359,0;.5,2.0981,0;.5,3.0981,0;20.5,4.8301,0;20.5,3.8301,0;11.366,-6.0359,0;10.366,-6.0359,0;-4,-1.2321,0;-4,-2.2321,0;25.5,5.5622,0;25.5,6.5622,0;12.0981,-11.0359,0;13.0981,-11.0359,0;3,2.9641,0;3,3.9641,0;18,3.9641,0;18,2.9641,0;10.5,-3.5359,0;9.5,-3.5359,0;-4.567,-3.2141,0;-5.433,-3.7141,0;28,6.4282,0;28,7.4282,0;12.9641,-13.5359,0;13.9641,-13.5359,0;5.5,3.8301,0;5.5,4.8301,0;15.5,3.0981,0;15.5,2.0981,0;9.634,-1.0359,0;8.634,-1.0359,0;6.5,4.8301,0;6.5,3.8301,0;13.5,2.0981,0;13.5,3.0981,0;8.634,.9641,0;9.634,.9641,0;14.5,3.0981,0;14.5,2.0981,0;9.634,-.0359,0;8.634,-.0359,0;9,3.9641,0;9,2.9641,0;11,2.9641,0;11,3.9641,0;10,3.9641,0;

Duplicates ChEBI184819

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184819.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184819.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184819.sdf

Formula	C₆₅H₉₄O₆
MW	971.45
InChIKey	SPSBLRYGGKMXHD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	165
Number_Heavy_Atoms	71
Number_Rings	0
Number_Bonds	164
Rotat_Bonds	48
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	15.7
logP	18.3059
PSA	78.9
MR	310.84
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.24881
PM7_Total_Energy_ev	-11020.75394
PM7_Electronic_Energy_ev	-180014.42775
PM7_Dipole_Debye	1.62952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.433
PM7_LUMO_Energy_ev	0.757
PM7_COSMO_Area_square_ang	840.81
PM7_COSMO_Volue_cubic_ang	1485.16
PM7_Electron_Affinity_ev	-0.757
PM7_Ionization_Energy_ev	9.433
PM7_Energy_Gap_ev	10.19
PM7_Global_Hardness_ev	5.095
PM7_Global_Softness_ev	0.19627085377821393
PM7_Chemical_Potential_ev	-4.338
PM7_Electronigativity_ev	4.338
PM7_Back_Donation_Energy_ev	-1.27375
PM7_Electrophilicity_ev	1.846736408243376
OPENEYE_Name	[(2~{R})-2,3-bis[[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy]propyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=CC/C=CC/C=CCCCC(=O)O[C@H](COC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C65H94O6/c1-4-7-10-13-16-19-22-25-28-31-32-35-37-40-43-46-49-52-55-58-64(67)70-61-62(71-65(68)59-56-53-50-47-44-41-38-34-30-27-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,32,35-36,38-41,43,45,47-50,52,62H,4-6,13-15,22-24,31,33-34,37,42,44,46,51,53-61H2,1-3H3
InChI_3D	1S/C65H94O6/c1-4-7-10-13-16-19-22-25-28-31-32-35-37-40-43-46-49-52-55-58-64(67)70-61-62(71-65(68)59-56-53-50-47-44-41-38-34-30-27-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,32,35-36,38-41,43,45,47-50,52,62H,4-6,13-15,22-24,31,33-34,37,42,44,46,51,53-61H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,35-32-,39-36-,41-38-,43-40-,48-45-,50-47-,52-49-/t62-/m1/s1
AuxInfo	1/0/N:36,37,38,52,53,54,27,28,29,21,22,23,46,47,48,15,16,17,9,10,11,40,41,42,3,5,6,1,7,8,39,2,44,45,4,13,43,14,19,12,20,50,18,51,25,49,26,31,24,32,56,30,57,61,55,62,59,58,60,64,63,65,34,33,35,67,66,68,70,69,71/rA:165cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;;w9;w10;w11;w12;w13;w14;;;;;;;w21;w22;w23;w24;w25;w26;;;;;;;s1s2;s3s9;s5s10;s6s11;s4s12;s7s13;s8s14;s15s21;s16s22;s17s23;s18s24;s19s25;s20s26;s27s36;s28s37;s29s38;s30;s31;s32;s33s55;s34;s35;s56s59;s57s60;;;s63s64;d33;d34;d35;s33s63;s34s64;s35s65;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;s31;s32;s36;s36;s36;s37;s37;s37;s38;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;22,5.1962,0;11.7321,-7.5359,0;21.5,4.3301,0;10.866,-7.0359,0;-2.5,-.866,0;24,5.1962,0;11.7321,-9.5359,0;1.5,2.5981,0;19.5,4.3301,0;10.866,-5.0359,0;-3,-1.7321,0;24.5,6.0622,0;12.5981,-10.0359,0;2,3.4641,0;19,3.4641,0;10,-4.5359,0;-5,-1.7321,0;26.5,6.0622,0;12.5981,-12.0359,0;4,3.4641,0;17,3.4641,0;10,-2.5359,0;-5.5,-2.5981,0;27,6.9282,0;13.4641,-12.5359,0;4.5,4.3301,0;16.5,2.5981,0;9.134,-2.0359,0;7.5,4.3301,0;12.5,2.5981,0;9.134,1.9641,0;-4.5,-4.3301,0;29,6.9282,0;13.4641,-14.5359,0;-.5,.866,0;-1.5,-.866,0;23,5.1962,0;11.7321,-8.5359,0;.5,2.5981,0;20.5,4.3301,0;10.866,-6.0359,0;-4,-1.7321,0;25.5,6.0622,0;12.5981,-11.0359,0;3,3.4641,0;18,3.4641,0;10,-3.5359,0;-5,-3.4641,0;28,6.9282,0;13.4641,-13.5359,0;5.5,4.3301,0;15.5,2.5981,0;9.134,-1.0359,0;6.5,4.3301,0;13.5,2.5981,0;9.134,.9641,0;14.5,2.5981,0;9.134,-.0359,0;9,3.4641,0;11,3.4641,0;10,3.4641,0;8,5.1962,0;12,1.7321,0;8.268,2.4641,0;8,3.4641,0;12,3.4641,0;10,2.4641,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;21.75,5.6292,0;12.1651,-7.2859,0;21.75,3.8971,0;10.433,-7.2859,0;-2.75,-.433,0;24.25,4.7631,0;11.299,-9.7859,0;1.75,2.1651,0;19.25,4.7631,0;11.299,-4.7859,0;-2.75,-2.1651,0;24.25,6.4952,0;13.0311,-9.7859,0;1.75,3.8971,0;19.25,3.0311,0;9.567,-4.7859,0;-5.25,-1.299,0;26.75,5.6292,0;12.1651,-12.2859,0;4.25,3.0311,0;16.75,3.8971,0;10.433,-2.2859,0;-6,-2.5981,0;26.75,7.3612,0;13.8971,-12.2859,0;4.25,4.7631,0;16.75,2.1651,0;8.701,-2.2859,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;29,6.4282,0;29,7.4282,0;29.5,6.9282,0;12.9641,-14.5359,0;13.9641,-14.5359,0;13.4641,-15.0359,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;23,4.6962,0;23,5.6962,0;11.2321,-8.5359,0;12.2321,-8.5359,0;.5,2.0981,0;.5,3.0981,0;20.5,4.8301,0;20.5,3.8301,0;11.366,-6.0359,0;10.366,-6.0359,0;-4,-1.2321,0;-4,-2.2321,0;25.5,5.5622,0;25.5,6.5622,0;12.0981,-11.0359,0;13.0981,-11.0359,0;3,2.9641,0;3,3.9641,0;18,3.9641,0;18,2.9641,0;10.5,-3.5359,0;9.5,-3.5359,0;-4.567,-3.2141,0;-5.433,-3.7141,0;28,6.4282,0;28,7.4282,0;12.9641,-13.5359,0;13.9641,-13.5359,0;5.5,3.8301,0;5.5,4.8301,0;15.5,3.0981,0;15.5,2.0981,0;9.634,-1.0359,0;8.634,-1.0359,0;6.5,4.8301,0;6.5,3.8301,0;13.5,2.0981,0;13.5,3.0981,0;8.634,.9641,0;9.634,.9641,0;14.5,3.0981,0;14.5,2.0981,0;9.634,-.0359,0;8.634,-.0359,0;9,3.9641,0;9,2.9641,0;11,2.9641,0;11,3.9641,0;10,3.9641,0;
Duplicates	ChEBI184819
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184819.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184819.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184819.sdf