CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188321 (102667)

Formula C₄₇H₇₄O₅

MW 719.1

InChIKey FQUKNXCOHOIKOL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 126

Number_Heavy_Atoms 52

Number_Rings 0

Number_Bonds 125

Rotat_Bonds 38

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 12.22

logP 13.0615

PSA 72.83

MR 227.509

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -222.85715

PM7_Total_Energy_ev -8247.42097

PM7_Electronic_Energy_ev -113745.07238

PM7_Dipole_Debye 3.43998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.621

PM7_LUMO_Energy_ev 0.727

PM7_COSMO_Area_square_ang 663.79

PM7_COSMO_Volue_cubic_ang 1069.83

PM7_Electron_Affinity_ev -0.727

PM7_Ionization_Energy_ev 9.621

PM7_Energy_Gap_ev 10.348

PM7_Global_Hardness_ev 5.174

PM7_Global_Softness_ev 0.1932740626207963

PM7_Chemical_Potential_ev -4.447

PM7_Electronigativity_ev 4.447

PM7_Back_Donation_Energy_ev -1.2935

PM7_Electrophilicity_ev 1.9110754735214535

OPENEYE_Name [(2~{S})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoyl]oxy-3-hydroxy-propyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate

SMILES C(=CCC=CCC=CCCCCC)CC=CCC=CCCC(=O)OC(CO)COC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC

Canonical_SMILES CCCCC/C=CC/C=CC/C=CC/C=CCCCCCC(=O)OC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCC)CO

InChI 1/C47H74O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-44-45(43-48)52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,29-32,36,38,45,48H,3-10,15-16,21-22,27-28,33-35,37,39-44H2,1-2H3

InChI_3D 1S/C47H74O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-44-45(43-48)52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,29-32,36,38,45,48H,3-10,15-16,21-22,27-28,33-35,37,39-44H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,38-36-/t45-/m0/s1

AuxInfo 1/0/N:22,21,37,36,43,42,39,38,32,31,17,16,13,12,28,27,9,8,5,4,25,24,6,2,10,1,29,23,14,3,18,7,33,26,40,11,44,15,41,30,34,35,45,46,47,19,20,50,48,49,51,52/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;w3;w4;w5;w6;;;;;w11;w12;w13;w14;;;;;s1s3;s2s4;s5s6;s7s11;s8s12;s9s13;s10s14;s15;s16;s17;s18;s19;s20s30;s21;s22;s31;s32;s33;s34;s36s38;s37s39;s40s41;;;s45s46;d19;d20;s45;s19s46;s20s47;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;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;s50;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;6.6244,13.7942,0;4.8923,12.7942,0;-2,1.7321,0;0,-3.4641,0;7.4904,13.2942,0;4.0263,13.2942,0;-3,3.4641,0;1,-5.1962,0;9.2224,14.2942,0;2.2942,12.2942,0;-4,3.4641,0;2,-5.1962,0;10.0885,13.7942,0;2.2942,11.2942,0;-2.9019,8.2942,0;-5.5,6.0622,0;4.5,-9.5263,0;14.4186,16.2942,0;-.5,.866,0;0,-1.7321,0;5.7583,13.2942,0;-2.5,2.5981,0;.5,-4.3301,0;8.3564,13.7942,0;3.1603,12.7942,0;-4.5,4.3301,0;2.5,-6.0622,0;10.9545,14.2942,0;1.4282,10.7942,0;-2.0359,8.7942,0;-5,5.1962,0;4,-8.6603,0;13.5526,15.7942,0;3,-6.9282,0;11.8205,14.7942,0;.5622,10.2942,0;-1.1699,9.2942,0;3.5,-7.7942,0;12.6865,15.2942,0;-.3038,9.7942,0;-6.366,7.2942,0;-4.634,8.2942,0;-5.5,7.7942,0;-2.9019,7.2942,0;-6.5,6.0622,0;-7.232,6.7942,0;-3.768,8.7942,0;-5,6.9282,0;.5,0,0;-1,-.866,0;-.75,2.1651,0;1,-2.5981,0;6.6244,14.2942,0;4.8923,12.2942,0;-2.25,1.299,0;-.5,-3.4641,0;7.4904,12.7942,0;4.0263,13.7942,0;-2.75,3.8971,0;.75,-5.6292,0;9.2224,14.7942,0;1.8612,12.5442,0;-4.25,3.0311,0;2.25,-4.7631,0;10.0885,13.2942,0;2.7272,11.0442,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;14.1686,16.7272,0;14.6686,15.8612,0;14.8516,16.5442,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;6.0083,12.8612,0;5.5083,13.7272,0;-2.067,2.8481,0;-2.933,2.3481,0;.067,-4.5801,0;.933,-4.0801,0;8.1064,14.2272,0;8.6064,13.3612,0;2.9103,13.2272,0;3.4103,12.3612,0;-4.067,4.5801,0;-4.933,4.0801,0;2.067,-6.3122,0;2.933,-5.8122,0;10.7045,14.7272,0;11.2045,13.8612,0;1.1782,11.2272,0;1.6782,10.3612,0;-1.7859,8.3612,0;-2.2859,9.2272,0;-5.433,4.9462,0;-4.567,5.4462,0;4.433,-8.4103,0;3.567,-8.9103,0;13.8026,15.3612,0;13.3026,16.2272,0;2.567,-7.1782,0;3.433,-6.6782,0;11.5705,15.2272,0;12.0705,14.3612,0;.3122,10.7272,0;.8122,9.8612,0;-.9199,8.8612,0;-1.4199,9.7272,0;3.933,-7.5442,0;3.067,-8.0442,0;12.9365,14.8612,0;12.4365,15.7272,0;-.5538,10.2272,0;-.0538,9.3612,0;-6.616,7.7272,0;-6.116,6.8612,0;-4.384,7.8612,0;-4.884,8.7272,0;-5.75,8.2272,0;-7.6651,7.0442,0;

Duplicates ChEBI188321

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188321.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188321.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188321.sdf

Formula	C₄₇H₇₄O₅
MW	719.1
InChIKey	FQUKNXCOHOIKOL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	126
Number_Heavy_Atoms	52
Number_Rings	0
Number_Bonds	125
Rotat_Bonds	38
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	12.22
logP	13.0615
PSA	72.83
MR	227.509
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-222.85715
PM7_Total_Energy_ev	-8247.42097
PM7_Electronic_Energy_ev	-113745.07238
PM7_Dipole_Debye	3.43998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.621
PM7_LUMO_Energy_ev	0.727
PM7_COSMO_Area_square_ang	663.79
PM7_COSMO_Volue_cubic_ang	1069.83
PM7_Electron_Affinity_ev	-0.727
PM7_Ionization_Energy_ev	9.621
PM7_Energy_Gap_ev	10.348
PM7_Global_Hardness_ev	5.174
PM7_Global_Softness_ev	0.1932740626207963
PM7_Chemical_Potential_ev	-4.447
PM7_Electronigativity_ev	4.447
PM7_Back_Donation_Energy_ev	-1.2935
PM7_Electrophilicity_ev	1.9110754735214535
OPENEYE_Name	[(2~{S})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoyl]oxy-3-hydroxy-propyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate
SMILES	C(=CCC=CCC=CCCCCC)CC=CCC=CCCC(=O)OC(CO)COC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CCCCCCC(=O)OC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCC)CO
InChI	1/C47H74O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-44-45(43-48)52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,29-32,36,38,45,48H,3-10,15-16,21-22,27-28,33-35,37,39-44H2,1-2H3
InChI_3D	1S/C47H74O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-44-45(43-48)52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,29-32,36,38,45,48H,3-10,15-16,21-22,27-28,33-35,37,39-44H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,38-36-/t45-/m0/s1
AuxInfo	1/0/N:22,21,37,36,43,42,39,38,32,31,17,16,13,12,28,27,9,8,5,4,25,24,6,2,10,1,29,23,14,3,18,7,33,26,40,11,44,15,41,30,34,35,45,46,47,19,20,50,48,49,51,52/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;w3;w4;w5;w6;;;;;w11;w12;w13;w14;;;;;s1s3;s2s4;s5s6;s7s11;s8s12;s9s13;s10s14;s15;s16;s17;s18;s19;s20s30;s21;s22;s31;s32;s33;s34;s36s38;s37s39;s40s41;;;s45s46;d19;d20;s45;s19s46;s20s47;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;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;s50;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;6.6244,13.7942,0;4.8923,12.7942,0;-2,1.7321,0;0,-3.4641,0;7.4904,13.2942,0;4.0263,13.2942,0;-3,3.4641,0;1,-5.1962,0;9.2224,14.2942,0;2.2942,12.2942,0;-4,3.4641,0;2,-5.1962,0;10.0885,13.7942,0;2.2942,11.2942,0;-2.9019,8.2942,0;-5.5,6.0622,0;4.5,-9.5263,0;14.4186,16.2942,0;-.5,.866,0;0,-1.7321,0;5.7583,13.2942,0;-2.5,2.5981,0;.5,-4.3301,0;8.3564,13.7942,0;3.1603,12.7942,0;-4.5,4.3301,0;2.5,-6.0622,0;10.9545,14.2942,0;1.4282,10.7942,0;-2.0359,8.7942,0;-5,5.1962,0;4,-8.6603,0;13.5526,15.7942,0;3,-6.9282,0;11.8205,14.7942,0;.5622,10.2942,0;-1.1699,9.2942,0;3.5,-7.7942,0;12.6865,15.2942,0;-.3038,9.7942,0;-6.366,7.2942,0;-4.634,8.2942,0;-5.5,7.7942,0;-2.9019,7.2942,0;-6.5,6.0622,0;-7.232,6.7942,0;-3.768,8.7942,0;-5,6.9282,0;.5,0,0;-1,-.866,0;-.75,2.1651,0;1,-2.5981,0;6.6244,14.2942,0;4.8923,12.2942,0;-2.25,1.299,0;-.5,-3.4641,0;7.4904,12.7942,0;4.0263,13.7942,0;-2.75,3.8971,0;.75,-5.6292,0;9.2224,14.7942,0;1.8612,12.5442,0;-4.25,3.0311,0;2.25,-4.7631,0;10.0885,13.2942,0;2.7272,11.0442,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;14.1686,16.7272,0;14.6686,15.8612,0;14.8516,16.5442,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;6.0083,12.8612,0;5.5083,13.7272,0;-2.067,2.8481,0;-2.933,2.3481,0;.067,-4.5801,0;.933,-4.0801,0;8.1064,14.2272,0;8.6064,13.3612,0;2.9103,13.2272,0;3.4103,12.3612,0;-4.067,4.5801,0;-4.933,4.0801,0;2.067,-6.3122,0;2.933,-5.8122,0;10.7045,14.7272,0;11.2045,13.8612,0;1.1782,11.2272,0;1.6782,10.3612,0;-1.7859,8.3612,0;-2.2859,9.2272,0;-5.433,4.9462,0;-4.567,5.4462,0;4.433,-8.4103,0;3.567,-8.9103,0;13.8026,15.3612,0;13.3026,16.2272,0;2.567,-7.1782,0;3.433,-6.6782,0;11.5705,15.2272,0;12.0705,14.3612,0;.3122,10.7272,0;.8122,9.8612,0;-.9199,8.8612,0;-1.4199,9.7272,0;3.933,-7.5442,0;3.067,-8.0442,0;12.9365,14.8612,0;12.4365,15.7272,0;-.5538,10.2272,0;-.0538,9.3612,0;-6.616,7.7272,0;-6.116,6.8612,0;-4.384,7.8612,0;-4.884,8.7272,0;-5.75,8.2272,0;-7.6651,7.0442,0;
Duplicates	ChEBI188321
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188321.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188321.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188321.sdf