CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184355 (99089)

Formula C₅₈H₁₁₆O₂

MW 845.55

InChIKey QYVJNQWOLBGEOX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 176

Number_Heavy_Atoms 60

Number_Rings 0

Number_Bonds 175

Rotat_Bonds 56

Unbranched_Chain 29

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 2

XLogP3 0

XLogP 27.08

logP 21.6348

PSA 26.3

MR 282.205

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -387.09711

PM7_Total_Energy_ev -9288.25926

PM7_Electronic_Energy_ev -124613.96312

PM7_Dipole_Debye 2.54134

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.62

PM7_LUMO_Energy_ev 1.073

PM7_COSMO_Area_square_ang 1021.29

PM7_COSMO_Volue_cubic_ang 1347.64

PM7_Electron_Affinity_ev -1.073

PM7_Ionization_Energy_ev 10.62

PM7_Energy_Gap_ev 11.693

PM7_Global_Hardness_ev 5.8465

PM7_Global_Softness_ev 0.17104250406225946

PM7_Chemical_Potential_ev -4.7735

PM7_Electronigativity_ev 4.7735

PM7_Back_Donation_Energy_ev -1.461625

PM7_Electrophilicity_ev 1.9487130975797486

OPENEYE_Name octacosyl triacontanoate

SMILES C(=O)(CCCCCCCCCCCCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCC

InChI 1/C58H116O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-34-36-38-40-42-44-46-48-50-52-54-56-58(59)60-57-55-53-51-49-47-45-43-41-39-37-35-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-57H2,1-2H3

InChI_3D 1S/C58H116O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-34-36-38-40-42-44-46-48-50-52-54-56-58(59)60-57-55-53-51-49-47-45-43-41-39-37-35-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-57H2,1-2H3

AuxInfo 1/0/N:2,3,5,6,8,9,11,12,14,15,17,18,20,21,23,24,26,27,29,30,32,33,35,36,38,39,41,42,44,45,43,40,46,37,47,34,48,31,49,28,50,25,51,22,52,19,53,16,54,13,55,10,56,7,57,4,58,1,59,60/rA:176nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;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;s33;s34;s35;s36;s37;s38;s39;s40;s41s43;s42;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;d1;s1s58;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;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;/rC:;-14.5,-25.1147,0;13.5,25.1147,0;-.5,-.866,0;-14,-24.2487,0;13,24.2487,0;-1,-1.7321,0;-13.5,-23.3827,0;12.5,23.3827,0;-1.5,-2.5981,0;-13,-22.5167,0;12,22.5167,0;-2,-3.4641,0;-12.5,-21.6506,0;11.5,21.6506,0;-2.5,-4.3301,0;-12,-20.7846,0;11,20.7846,0;-3,-5.1962,0;-11.5,-19.9186,0;10.5,19.9186,0;-3.5,-6.0622,0;-11,-19.0525,0;10,19.0526,0;-4,-6.9282,0;-10.5,-18.1865,0;9.5,18.1865,0;-4.5,-7.7942,0;-10,-17.3205,0;9,17.3205,0;-5,-8.6603,0;-9.5,-16.4545,0;8.5,16.4545,0;-5.5,-9.5263,0;-9,-15.5885,0;8,15.5885,0;-6,-10.3923,0;-8.5,-14.7224,0;7.5,14.7224,0;-6.5,-11.2583,0;-8,-13.8564,0;7,13.8564,0;-7,-12.1244,0;-7.5,-12.9904,0;6.5,12.9904,0;6,12.1244,0;5.5,11.2583,0;5,10.3923,0;4.5,9.5263,0;4,8.6603,0;3.5,7.7942,0;3,6.9282,0;2.5,6.0622,0;2,5.1962,0;1.5,4.3301,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;1,0,0;-.5,.866,0;-14.067,-25.3647,0;-14.933,-24.8647,0;-14.75,-25.5477,0;13.933,24.8647,0;13.067,25.3647,0;13.75,25.5478,0;-.067,-1.116,0;-.933,-.616,0;-14.433,-23.9987,0;-13.567,-24.4987,0;12.567,24.4987,0;13.433,23.9987,0;-.567,-1.9821,0;-1.433,-1.4821,0;-13.933,-23.1327,0;-13.067,-23.6327,0;12.067,23.6327,0;12.933,23.1327,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-13.433,-22.2667,0;-12.567,-22.7667,0;11.567,22.7667,0;12.433,22.2667,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-12.933,-21.4006,0;-12.067,-21.9006,0;11.067,21.9006,0;11.933,21.4006,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-12.433,-20.5346,0;-11.567,-21.0346,0;10.567,21.0346,0;11.433,20.5346,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-11.933,-19.6686,0;-11.067,-20.1686,0;10.067,20.1686,0;10.933,19.6686,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-11.433,-18.8025,0;-10.567,-19.3025,0;9.567,19.3026,0;10.433,18.8026,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-10.933,-17.9365,0;-10.067,-18.4365,0;9.067,18.4365,0;9.933,17.9365,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-10.433,-17.0705,0;-9.567,-17.5705,0;9.433,17.0705,0;8.567,17.5705,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-9.933,-16.2045,0;-9.067,-16.7045,0;8.933,16.2045,0;8.067,16.7045,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-9.433,-15.3385,0;-8.567,-15.8385,0;8.433,15.3385,0;7.567,15.8385,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-8.933,-14.4724,0;-8.067,-14.9724,0;7.933,14.4724,0;7.067,14.9724,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-8.433,-13.6064,0;-7.567,-14.1064,0;7.433,13.6064,0;6.567,14.1064,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-7.933,-12.7404,0;-7.067,-13.2404,0;6.933,12.7404,0;6.067,13.2404,0;6.433,11.8744,0;5.567,12.3744,0;5.933,11.0083,0;5.067,11.5083,0;5.433,10.1423,0;4.567,10.6423,0;4.933,9.2763,0;4.067,9.7763,0;4.433,8.4103,0;3.567,8.9103,0;3.933,7.5442,0;3.067,8.0442,0;3.433,6.6782,0;2.567,7.1782,0;2.933,5.8122,0;2.067,6.3122,0;2.433,4.9462,0;1.567,5.4462,0;1.933,4.0801,0;1.067,4.5801,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;

Duplicates ChEBI184355

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184355.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184355.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184355.sdf

Formula	C₅₈H₁₁₆O₂
MW	845.55
InChIKey	QYVJNQWOLBGEOX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	176
Number_Heavy_Atoms	60
Number_Rings	0
Number_Bonds	175
Rotat_Bonds	56
Unbranched_Chain	29
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	2
XLogP3	0
XLogP	27.08
logP	21.6348
PSA	26.3
MR	282.205
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-387.09711
PM7_Total_Energy_ev	-9288.25926
PM7_Electronic_Energy_ev	-124613.96312
PM7_Dipole_Debye	2.54134
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.62
PM7_LUMO_Energy_ev	1.073
PM7_COSMO_Area_square_ang	1021.29
PM7_COSMO_Volue_cubic_ang	1347.64
PM7_Electron_Affinity_ev	-1.073
PM7_Ionization_Energy_ev	10.62
PM7_Energy_Gap_ev	11.693
PM7_Global_Hardness_ev	5.8465
PM7_Global_Softness_ev	0.17104250406225946
PM7_Chemical_Potential_ev	-4.7735
PM7_Electronigativity_ev	4.7735
PM7_Back_Donation_Energy_ev	-1.461625
PM7_Electrophilicity_ev	1.9487130975797486
OPENEYE_Name	octacosyl triacontanoate
SMILES	C(=O)(CCCCCCCCCCCCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChI	1/C58H116O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-34-36-38-40-42-44-46-48-50-52-54-56-58(59)60-57-55-53-51-49-47-45-43-41-39-37-35-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-57H2,1-2H3
InChI_3D	1S/C58H116O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-34-36-38-40-42-44-46-48-50-52-54-56-58(59)60-57-55-53-51-49-47-45-43-41-39-37-35-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-57H2,1-2H3
AuxInfo	1/0/N:2,3,5,6,8,9,11,12,14,15,17,18,20,21,23,24,26,27,29,30,32,33,35,36,38,39,41,42,44,45,43,40,46,37,47,34,48,31,49,28,50,25,51,22,52,19,53,16,54,13,55,10,56,7,57,4,58,1,59,60/rA:176nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;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;s33;s34;s35;s36;s37;s38;s39;s40;s41s43;s42;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;d1;s1s58;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;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;/rC:;-14.5,-25.1147,0;13.5,25.1147,0;-.5,-.866,0;-14,-24.2487,0;13,24.2487,0;-1,-1.7321,0;-13.5,-23.3827,0;12.5,23.3827,0;-1.5,-2.5981,0;-13,-22.5167,0;12,22.5167,0;-2,-3.4641,0;-12.5,-21.6506,0;11.5,21.6506,0;-2.5,-4.3301,0;-12,-20.7846,0;11,20.7846,0;-3,-5.1962,0;-11.5,-19.9186,0;10.5,19.9186,0;-3.5,-6.0622,0;-11,-19.0525,0;10,19.0526,0;-4,-6.9282,0;-10.5,-18.1865,0;9.5,18.1865,0;-4.5,-7.7942,0;-10,-17.3205,0;9,17.3205,0;-5,-8.6603,0;-9.5,-16.4545,0;8.5,16.4545,0;-5.5,-9.5263,0;-9,-15.5885,0;8,15.5885,0;-6,-10.3923,0;-8.5,-14.7224,0;7.5,14.7224,0;-6.5,-11.2583,0;-8,-13.8564,0;7,13.8564,0;-7,-12.1244,0;-7.5,-12.9904,0;6.5,12.9904,0;6,12.1244,0;5.5,11.2583,0;5,10.3923,0;4.5,9.5263,0;4,8.6603,0;3.5,7.7942,0;3,6.9282,0;2.5,6.0622,0;2,5.1962,0;1.5,4.3301,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;1,0,0;-.5,.866,0;-14.067,-25.3647,0;-14.933,-24.8647,0;-14.75,-25.5477,0;13.933,24.8647,0;13.067,25.3647,0;13.75,25.5478,0;-.067,-1.116,0;-.933,-.616,0;-14.433,-23.9987,0;-13.567,-24.4987,0;12.567,24.4987,0;13.433,23.9987,0;-.567,-1.9821,0;-1.433,-1.4821,0;-13.933,-23.1327,0;-13.067,-23.6327,0;12.067,23.6327,0;12.933,23.1327,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-13.433,-22.2667,0;-12.567,-22.7667,0;11.567,22.7667,0;12.433,22.2667,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-12.933,-21.4006,0;-12.067,-21.9006,0;11.067,21.9006,0;11.933,21.4006,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-12.433,-20.5346,0;-11.567,-21.0346,0;10.567,21.0346,0;11.433,20.5346,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-11.933,-19.6686,0;-11.067,-20.1686,0;10.067,20.1686,0;10.933,19.6686,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-11.433,-18.8025,0;-10.567,-19.3025,0;9.567,19.3026,0;10.433,18.8026,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-10.933,-17.9365,0;-10.067,-18.4365,0;9.067,18.4365,0;9.933,17.9365,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-10.433,-17.0705,0;-9.567,-17.5705,0;9.433,17.0705,0;8.567,17.5705,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-9.933,-16.2045,0;-9.067,-16.7045,0;8.933,16.2045,0;8.067,16.7045,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-9.433,-15.3385,0;-8.567,-15.8385,0;8.433,15.3385,0;7.567,15.8385,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-8.933,-14.4724,0;-8.067,-14.9724,0;7.933,14.4724,0;7.067,14.9724,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-8.433,-13.6064,0;-7.567,-14.1064,0;7.433,13.6064,0;6.567,14.1064,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-7.933,-12.7404,0;-7.067,-13.2404,0;6.933,12.7404,0;6.067,13.2404,0;6.433,11.8744,0;5.567,12.3744,0;5.933,11.0083,0;5.067,11.5083,0;5.433,10.1423,0;4.567,10.6423,0;4.933,9.2763,0;4.067,9.7763,0;4.433,8.4103,0;3.567,8.9103,0;3.933,7.5442,0;3.067,8.0442,0;3.433,6.6782,0;2.567,7.1782,0;2.933,5.8122,0;2.067,6.3122,0;2.433,4.9462,0;1.567,5.4462,0;1.933,4.0801,0;1.067,4.5801,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;
Duplicates	ChEBI184355
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184355.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184355.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184355.sdf