CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184782 (99476)

Formula C₆₅H₁₁₄O₆

MW 991.61

InChIKey NKOKJDPLGJQWEN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 185

Number_Heavy_Atoms 71

Number_Rings 0

Number_Bonds 184

Rotat_Bonds 58

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 22.65

logP 20.5459

PSA 78.9

MR 315.58

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -428.50279

PM7_Total_Energy_ev -11298.32286

PM7_Electronic_Energy_ev -179498.78808

PM7_Dipole_Debye 2.65391

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.561

PM7_LUMO_Energy_ev 0.848

PM7_COSMO_Area_square_ang 997.7

PM7_COSMO_Volue_cubic_ang 1524.56

PM7_Electron_Affinity_ev -0.848

PM7_Ionization_Energy_ev 9.561

PM7_Energy_Gap_ev 10.409

PM7_Global_Hardness_ev 5.2045

PM7_Global_Softness_ev 0.19214141608223653

PM7_Chemical_Potential_ev -4.3565

PM7_Electronigativity_ev 4.3565

PM7_Back_Donation_Energy_ev -1.301125

PM7_Electrophilicity_ev 1.8233348304352004

OPENEYE_Name [(2~{S})-3-[(7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(~{Z})-octadec-11-enoyl]oxy-propyl] docosanoate

SMILES C(=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCC)CC=CCC=CCC

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

InChI 1/C65H114O6/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/h7,10,16,19,21,24-25,28,32,34,39,42,62H,4-6,8-9,11-15,17-18,20,22-23,26-27,29-31,33,35-38,40-41,43-61H2,1-3H3

InChI_3D 1S/C65H114O6/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/h7,10,16,19,21,24-25,28,32,34,39,42,62H,4-6,8-9,11-15,17-18,20,22-23,26-27,29-31,33,35-38,40-41,43-61H2,1-3H3/b10-7-,19-16-,24-21-,28-25-,34-32-,42-39-/t62-/m1/s1

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Duplicates ChEBI184782

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184782.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184782.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184782.sdf

Formula	C₆₅H₁₁₄O₆
MW	991.61
InChIKey	NKOKJDPLGJQWEN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	185
Number_Heavy_Atoms	71
Number_Rings	0
Number_Bonds	184
Rotat_Bonds	58
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	22.65
logP	20.5459
PSA	78.9
MR	315.58
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-428.50279
PM7_Total_Energy_ev	-11298.32286
PM7_Electronic_Energy_ev	-179498.78808
PM7_Dipole_Debye	2.65391
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.561
PM7_LUMO_Energy_ev	0.848
PM7_COSMO_Area_square_ang	997.7
PM7_COSMO_Volue_cubic_ang	1524.56
PM7_Electron_Affinity_ev	-0.848
PM7_Ionization_Energy_ev	9.561
PM7_Energy_Gap_ev	10.409
PM7_Global_Hardness_ev	5.2045
PM7_Global_Softness_ev	0.19214141608223653
PM7_Chemical_Potential_ev	-4.3565
PM7_Electronigativity_ev	4.3565
PM7_Back_Donation_Energy_ev	-1.301125
PM7_Electrophilicity_ev	1.8233348304352004
OPENEYE_Name	[(2~{S})-3-[(7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(~{Z})-octadec-11-enoyl]oxy-propyl] docosanoate
SMILES	C(=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCC)CC=CCC=CCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCC/C=CCCCCCC)COC(=O)CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C65H114O6/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/h7,10,16,19,21,24-25,28,32,34,39,42,62H,4-6,8-9,11-15,17-18,20,22-23,26-27,29-31,33,35-38,40-41,43-61H2,1-3H3
InChI_3D	1S/C65H114O6/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/h7,10,16,19,21,24-25,28,32,34,39,42,62H,4-6,8-9,11-15,17-18,20,22-23,26-27,29-31,33,35-38,40-41,43-61H2,1-3H3/b10-7-,19-16-,24-21-,28-25-,34-32-,42-39-/t62-/m1/s1
AuxInfo	1/0/N:16,18,17,23,31,30,9,39,38,7,45,41,21,49,33,5,52,25,3,54,11,19,56,12,1,58,26,2,60,20,62,4,61,6,59,34,22,57,8,55,42,10,53,46,24,51,50,32,47,48,40,43,44,35,36,37,27,28,29,63,64,65,13,14,15,66,67,68,69,70,71/rA:185cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;;;;;s1s3;s2s4;s5s7;s6s8;s9s16;s10;s11;s12;s13;s14;s15;s17;s18;s24;s25;s26;s27;s28;s29;s30;s31;s32s35;s33s38;s34;s36;s37;s39;s42;s43;s44;s45;s46s48;s47;s49;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60s61;;;s63s64;d13;d14;d15;s13s63;s14s64;s15s65;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;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;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-1.5,4.3301,0;-5,-1.7321,0;-1,5.1962,0;-5.5,-.866,0;-14,-13.7321,0;-13.134,-13.2321,0;-11.5,-.866,0;-16.5,-2.5981,0;-13.134,-3.2321,0;-2,6.9282,0;-14,-19.7321,0;-37.5,-2.5981,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-1.5,6.0622,0;-6.5,-.866,0;-14,-14.7321,0;-13.134,-12.2321,0;-10.5,-.866,0;-17.5,-2.5981,0;-13.134,-4.2321,0;-14,-18.7321,0;-36.5,-2.5981,0;-7.5,-.866,0;-14,-15.7321,0;-13.134,-11.2321,0;-9.5,-.866,0;-18.5,-2.5981,0;-13.134,-5.2321,0;-14,-17.7321,0;-35.5,-2.5981,0;-8.5,-.866,0;-14,-16.7321,0;-13.134,-10.2321,0;-19.5,-2.5981,0;-13.134,-6.2321,0;-34.5,-2.5981,0;-13.134,-9.2321,0;-20.5,-2.5981,0;-13.134,-7.2321,0;-33.5,-2.5981,0;-13.134,-8.2321,0;-21.5,-2.5981,0;-32.5,-2.5981,0;-22.5,-2.5981,0;-31.5,-2.5981,0;-23.5,-2.5981,0;-30.5,-2.5981,0;-24.5,-2.5981,0;-29.5,-2.5981,0;-25.5,-2.5981,0;-28.5,-2.5981,0;-26.5,-2.5981,0;-27.5,-2.5981,0;-13,-1.7321,0;-15,-1.7321,0;-14,-1.7321,0;-12,0,0;-16,-3.4641,0;-12.2679,-2.7321,0;-12,-1.7321,0;-16,-1.7321,0;-14,-2.7321,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-2,4.3301,0;-5.25,-2.1651,0;-.5,5.1962,0;-5.25,-.433,0;-14.433,-13.4821,0;-12.701,-13.4821,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-13.5,-19.7321,0;-14.5,-19.7321,0;-14,-20.2321,0;-37.5,-3.0981,0;-37.5,-2.0981,0;-38,-2.5981,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-1.366,0;-6.5,-.366,0;-13.5,-14.7321,0;-14.5,-14.7321,0;-13.634,-12.2321,0;-12.634,-12.2321,0;-10.5,-.366,0;-10.5,-1.366,0;-17.5,-3.0981,0;-17.5,-2.0981,0;-12.634,-4.2321,0;-13.634,-4.2321,0;-14.5,-18.7321,0;-13.5,-18.7321,0;-36.5,-2.0981,0;-36.5,-3.0981,0;-7.5,-1.366,0;-7.5,-.366,0;-13.5,-15.7321,0;-14.5,-15.7321,0;-13.634,-11.2321,0;-12.634,-11.2321,0;-9.5,-.366,0;-9.5,-1.366,0;-18.5,-3.0981,0;-18.5,-2.0981,0;-12.634,-5.2321,0;-13.634,-5.2321,0;-14.5,-17.7321,0;-13.5,-17.7321,0;-35.5,-2.0981,0;-35.5,-3.0981,0;-8.5,-1.366,0;-8.5,-.366,0;-13.5,-16.7321,0;-14.5,-16.7321,0;-13.634,-10.2321,0;-12.634,-10.2321,0;-19.5,-3.0981,0;-19.5,-2.0981,0;-12.634,-6.2321,0;-13.634,-6.2321,0;-34.5,-2.0981,0;-34.5,-3.0981,0;-13.634,-9.2321,0;-12.634,-9.2321,0;-20.5,-3.0981,0;-20.5,-2.0981,0;-12.634,-7.2321,0;-13.634,-7.2321,0;-33.5,-2.0981,0;-33.5,-3.0981,0;-13.634,-8.2321,0;-12.634,-8.2321,0;-21.5,-3.0981,0;-21.5,-2.0981,0;-32.5,-2.0981,0;-32.5,-3.0981,0;-22.5,-3.0981,0;-22.5,-2.0981,0;-31.5,-2.0981,0;-31.5,-3.0981,0;-23.5,-3.0981,0;-23.5,-2.0981,0;-30.5,-2.0981,0;-30.5,-3.0981,0;-24.5,-3.0981,0;-24.5,-2.0981,0;-29.5,-2.0981,0;-29.5,-3.0981,0;-25.5,-3.0981,0;-25.5,-2.0981,0;-28.5,-2.0981,0;-28.5,-3.0981,0;-26.5,-3.0981,0;-26.5,-2.0981,0;-27.5,-2.0981,0;-27.5,-3.0981,0;-13,-1.2321,0;-13,-2.2321,0;-15,-2.2321,0;-15,-1.2321,0;-14,-1.2321,0;
Duplicates	ChEBI184782
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184782.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184782.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184782.sdf