CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185007 (99688)

Formula C₆₁H₁₂₂O₂

MW 887.63

InChIKey INEGPTBZICBFNP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 185

Number_Heavy_Atoms 63

Number_Rings 0

Number_Bonds 184

Rotat_Bonds 59

Unbranched_Chain 34

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 28.56

logP 22.8051

PSA 26.3

MR 296.626

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -402.60212

PM7_Total_Energy_ev -9738.10131

PM7_Electronic_Energy_ev -133332.0492

PM7_Dipole_Debye 2.38039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.599

PM7_LUMO_Energy_ev 1.083

PM7_COSMO_Area_square_ang 1076.64

PM7_COSMO_Volue_cubic_ang 1419.2

PM7_Electron_Affinity_ev -1.083

PM7_Ionization_Energy_ev 10.599

PM7_Energy_Gap_ev 11.682

PM7_Global_Hardness_ev 5.841

PM7_Global_Softness_ev 0.1712035610340695

PM7_Chemical_Potential_ev -4.758

PM7_Electronigativity_ev 4.758

PM7_Back_Donation_Energy_ev -1.46025

PM7_Electrophilicity_ev 1.9379013867488444

OPENEYE_Name tritriacontyl octacosanoate

SMILES C(=O)(CCCCCCCCCCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC

InChI 1/C61H122O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-34-36-38-40-42-44-46-48-50-52-54-56-58-60-63-61(62)59-57-55-53-51-49-47-45-43-41-39-37-35-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-60H2,1-2H3

InChI_3D 1S/C61H122O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-34-36-38-40-42-44-46-48-50-52-54-56-58-60-63-61(62)59-57-55-53-51-49-47-45-43-41-39-37-35-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-60H2,1-2H3

AuxInfo 1/0/N:3,2,6,5,9,8,12,11,15,14,18,17,21,20,24,23,27,26,30,29,33,32,36,35,39,38,42,41,43,44,45,46,47,48,40,49,37,50,34,51,31,52,28,53,25,54,22,55,19,56,16,57,13,58,10,59,7,60,4,61,1,62,63/rA:185nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s38s40;s39;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;d1;s1s61;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;s59;s59;s60;s60;s61;s61;/rC:;-13.5,-23.3827,0;16,29.4449,0;-.5,-.866,0;-13,-22.5167,0;15.5,28.5789,0;-1,-1.7321,0;-12.5,-21.6506,0;15,27.7128,0;-1.5,-2.5981,0;-12,-20.7846,0;14.5,26.8468,0;-2,-3.4641,0;-11.5,-19.9186,0;14,25.9808,0;-2.5,-4.3301,0;-11,-19.0526,0;13.5,25.1147,0;-3,-5.1962,0;-10.5,-18.1865,0;13,24.2487,0;-3.5,-6.0622,0;-10,-17.3205,0;12.5,23.3827,0;-4,-6.9282,0;-9.5,-16.4545,0;12,22.5167,0;-4.5,-7.7942,0;-9,-15.5885,0;11.5,21.6506,0;-5,-8.6603,0;-8.5,-14.7224,0;11,20.7846,0;-5.5,-9.5263,0;-8,-13.8564,0;10.5,19.9186,0;-6,-10.3923,0;-7.5,-12.9904,0;10,19.0526,0;-6.5,-11.2583,0;-7,-12.1244,0;9.5,18.1865,0;9,17.3205,0;8.5,16.4545,0;8,15.5885,0;7.5,14.7224,0;7,13.8564,0;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;-13.067,-23.6327,0;-13.933,-23.1327,0;-13.75,-23.8157,0;16.433,29.1949,0;15.567,29.6949,0;16.25,29.8779,0;-.067,-1.116,0;-.933,-.616,0;-13.433,-22.2667,0;-12.567,-22.7667,0;15.067,28.8289,0;15.933,28.3289,0;-.567,-1.9821,0;-1.433,-1.4821,0;-12.933,-21.4006,0;-12.067,-21.9006,0;14.567,27.9628,0;15.433,27.4628,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-12.433,-20.5346,0;-11.567,-21.0346,0;14.067,27.0968,0;14.933,26.5968,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-11.933,-19.6686,0;-11.067,-20.1686,0;13.567,26.2308,0;14.433,25.7308,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-11.433,-18.8026,0;-10.567,-19.3026,0;13.067,25.3647,0;13.933,24.8648,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-10.933,-17.9365,0;-10.067,-18.4365,0;13.433,23.9987,0;12.567,24.4987,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-10.433,-17.0705,0;-9.567,-17.5705,0;12.933,23.1327,0;12.067,23.6327,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-9.933,-16.2045,0;-9.067,-16.7045,0;12.433,22.2667,0;11.567,22.7667,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-9.433,-15.3385,0;-8.567,-15.8385,0;11.933,21.4006,0;11.067,21.9006,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-8.933,-14.4724,0;-8.067,-14.9724,0;11.433,20.5346,0;10.567,21.0346,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-8.433,-13.6064,0;-7.567,-14.1064,0;10.933,19.6686,0;10.067,20.1686,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-7.933,-12.7404,0;-7.067,-13.2404,0;10.433,18.8026,0;9.567,19.3026,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-7.433,-11.8744,0;-6.567,-12.3744,0;9.933,17.9365,0;9.067,18.4365,0;9.433,17.0705,0;8.567,17.5705,0;8.933,16.2045,0;8.067,16.7045,0;8.433,15.3385,0;7.567,15.8385,0;7.933,14.4724,0;7.067,14.9724,0;7.433,13.6064,0;6.567,14.1064,0;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 ChEBI185007

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185007.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185007.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185007.sdf

Formula	C₆₁H₁₂₂O₂
MW	887.63
InChIKey	INEGPTBZICBFNP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	185
Number_Heavy_Atoms	63
Number_Rings	0
Number_Bonds	184
Rotat_Bonds	59
Unbranched_Chain	34
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	28.56
logP	22.8051
PSA	26.3
MR	296.626
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-402.60212
PM7_Total_Energy_ev	-9738.10131
PM7_Electronic_Energy_ev	-133332.0492
PM7_Dipole_Debye	2.38039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.599
PM7_LUMO_Energy_ev	1.083
PM7_COSMO_Area_square_ang	1076.64
PM7_COSMO_Volue_cubic_ang	1419.2
PM7_Electron_Affinity_ev	-1.083
PM7_Ionization_Energy_ev	10.599
PM7_Energy_Gap_ev	11.682
PM7_Global_Hardness_ev	5.841
PM7_Global_Softness_ev	0.1712035610340695
PM7_Chemical_Potential_ev	-4.758
PM7_Electronigativity_ev	4.758
PM7_Back_Donation_Energy_ev	-1.46025
PM7_Electrophilicity_ev	1.9379013867488444
OPENEYE_Name	tritriacontyl octacosanoate
SMILES	C(=O)(CCCCCCCCCCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC
InChI	1/C61H122O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-34-36-38-40-42-44-46-48-50-52-54-56-58-60-63-61(62)59-57-55-53-51-49-47-45-43-41-39-37-35-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-60H2,1-2H3
InChI_3D	1S/C61H122O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-34-36-38-40-42-44-46-48-50-52-54-56-58-60-63-61(62)59-57-55-53-51-49-47-45-43-41-39-37-35-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-60H2,1-2H3
AuxInfo	1/0/N:3,2,6,5,9,8,12,11,15,14,18,17,21,20,24,23,27,26,30,29,33,32,36,35,39,38,42,41,43,44,45,46,47,48,40,49,37,50,34,51,31,52,28,53,25,54,22,55,19,56,16,57,13,58,10,59,7,60,4,61,1,62,63/rA:185nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s38s40;s39;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;d1;s1s61;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;s59;s59;s60;s60;s61;s61;/rC:;-13.5,-23.3827,0;16,29.4449,0;-.5,-.866,0;-13,-22.5167,0;15.5,28.5789,0;-1,-1.7321,0;-12.5,-21.6506,0;15,27.7128,0;-1.5,-2.5981,0;-12,-20.7846,0;14.5,26.8468,0;-2,-3.4641,0;-11.5,-19.9186,0;14,25.9808,0;-2.5,-4.3301,0;-11,-19.0526,0;13.5,25.1147,0;-3,-5.1962,0;-10.5,-18.1865,0;13,24.2487,0;-3.5,-6.0622,0;-10,-17.3205,0;12.5,23.3827,0;-4,-6.9282,0;-9.5,-16.4545,0;12,22.5167,0;-4.5,-7.7942,0;-9,-15.5885,0;11.5,21.6506,0;-5,-8.6603,0;-8.5,-14.7224,0;11,20.7846,0;-5.5,-9.5263,0;-8,-13.8564,0;10.5,19.9186,0;-6,-10.3923,0;-7.5,-12.9904,0;10,19.0526,0;-6.5,-11.2583,0;-7,-12.1244,0;9.5,18.1865,0;9,17.3205,0;8.5,16.4545,0;8,15.5885,0;7.5,14.7224,0;7,13.8564,0;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;-13.067,-23.6327,0;-13.933,-23.1327,0;-13.75,-23.8157,0;16.433,29.1949,0;15.567,29.6949,0;16.25,29.8779,0;-.067,-1.116,0;-.933,-.616,0;-13.433,-22.2667,0;-12.567,-22.7667,0;15.067,28.8289,0;15.933,28.3289,0;-.567,-1.9821,0;-1.433,-1.4821,0;-12.933,-21.4006,0;-12.067,-21.9006,0;14.567,27.9628,0;15.433,27.4628,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-12.433,-20.5346,0;-11.567,-21.0346,0;14.067,27.0968,0;14.933,26.5968,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-11.933,-19.6686,0;-11.067,-20.1686,0;13.567,26.2308,0;14.433,25.7308,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-11.433,-18.8026,0;-10.567,-19.3026,0;13.067,25.3647,0;13.933,24.8648,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-10.933,-17.9365,0;-10.067,-18.4365,0;13.433,23.9987,0;12.567,24.4987,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-10.433,-17.0705,0;-9.567,-17.5705,0;12.933,23.1327,0;12.067,23.6327,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-9.933,-16.2045,0;-9.067,-16.7045,0;12.433,22.2667,0;11.567,22.7667,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-9.433,-15.3385,0;-8.567,-15.8385,0;11.933,21.4006,0;11.067,21.9006,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-8.933,-14.4724,0;-8.067,-14.9724,0;11.433,20.5346,0;10.567,21.0346,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-8.433,-13.6064,0;-7.567,-14.1064,0;10.933,19.6686,0;10.067,20.1686,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-7.933,-12.7404,0;-7.067,-13.2404,0;10.433,18.8026,0;9.567,19.3026,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-7.433,-11.8744,0;-6.567,-12.3744,0;9.933,17.9365,0;9.067,18.4365,0;9.433,17.0705,0;8.567,17.5705,0;8.933,16.2045,0;8.067,16.7045,0;8.433,15.3385,0;7.567,15.8385,0;7.933,14.4724,0;7.067,14.9724,0;7.433,13.6064,0;6.567,14.1064,0;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	ChEBI185007
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185007.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185007.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185007.sdf