CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185903 (100488)

Formula C₄₇H₇₂O₅

MW 717.08

InChIKey FTTXVMBLPYECRE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 124

Number_Heavy_Atoms 52

Number_Rings 0

Number_Bonds 123

Rotat_Bonds 37

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 11.57

logP 12.8375

PSA 72.83

MR 227.035

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.92316

PM7_Total_Energy_ev -8219.52005

PM7_Electronic_Energy_ev -114264.95828

PM7_Dipole_Debye 4.79905

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.152

PM7_LUMO_Energy_ev 0.804

PM7_COSMO_Area_square_ang 657.48

PM7_COSMO_Volue_cubic_ang 1114.55

PM7_Electron_Affinity_ev -0.804

PM7_Ionization_Energy_ev 9.152

PM7_Energy_Gap_ev 9.956

PM7_Global_Hardness_ev 4.978

PM7_Global_Softness_ev 0.2008838891120932

PM7_Chemical_Potential_ev -4.174

PM7_Electronigativity_ev 4.174

PM7_Back_Donation_Energy_ev -1.2445

PM7_Electrophilicity_ev 1.7499272800321415

OPENEYE_Name [(2~{S})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxy-propyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate

SMILES C(=CCC=CCC=CCC)CC=CCC=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=CC/C=CCC)CO

InChI 1/C47H72O5/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/h6,8,11-14,17-20,23-26,29-32,36,38,45,48H,3-5,7,9-10,15-16,21-22,27-28,33-35,37,39-44H2,1-2H3

InChI_3D 1S/C47H72O5/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/h6,8,11-14,17-20,23-26,29-32,36,38,45,48H,3-5,7,9-10,15-16,21-22,27-28,33-35,37,39-44H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,38-36-/t45-/m0/s1

AuxInfo 1/0/N:24,23,39,33,43,17,40,13,35,29,19,9,15,5,31,26,11,3,7,1,28,25,8,2,12,4,32,27,16,6,20,10,36,30,41,14,44,18,42,34,37,38,45,46,47,21,22,50,48,49,51,52/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;w13;w14;w15;w16;;;;;s1s2;s3s5;s4s6;s7s8;s9s13;s10s14;s11s15;s12s16;s17s23;s18;s19;s20;s21;s22s34;s24;s35;s36;s37;s39s40;s41s42;;;s45s46;d21;d22;s45;s21s46;s22s47;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;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:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-2.5,-.866,0;-3,3.4641,0;3.7583,17.0263,0;2.0263,16.0263,0;-3,-1.7321,0;-4,3.4641,0;3.7583,18.0263,0;2.0263,15.0263,0;-5,-1.7321,0;-5,5.1962,0;5.4904,19.0263,0;.2942,14.0263,0;-5.5,-2.5981,0;-6,5.1962,0;5.4904,20.0263,0;.2942,13.0263,0;-4.9019,10.0263,0;-7.5,7.7942,0;-4.5,-4.3301,0;9.8205,22.5263,0;-.5,.866,0;-1.5,-.866,0;-2.5,2.5981,0;2.8923,16.5263,0;-4,-1.7321,0;-4.5,4.3301,0;4.6244,18.5263,0;1.1603,14.5263,0;-5,-3.4641,0;-6.5,6.0622,0;6.3564,20.5263,0;-.5718,12.5263,0;-4.0359,10.5263,0;-7,6.9282,0;8.9545,22.0263,0;7.2224,21.0263,0;-1.4378,12.0263,0;-3.1699,11.0263,0;8.0885,21.5263,0;-2.3038,11.5263,0;-8.366,9.0263,0;-6.634,10.0263,0;-7.5,9.5263,0;-4.9019,9.0263,0;-8.5,7.7942,0;-9.232,8.5263,0;-5.768,10.5263,0;-7,8.6603,0;.5,0,0;-.75,2.1651,0;-.25,-1.299,0;-2.25,1.299,0;-2.75,-.433,0;-2.75,3.8971,0;4.1913,16.7763,0;1.5933,16.2763,0;-2.75,-2.1651,0;-4.25,3.0311,0;3.3253,18.2763,0;2.4593,14.7763,0;-5.25,-1.299,0;-4.75,5.6292,0;5.9234,18.7763,0;-.1388,14.2763,0;-6,-2.5981,0;-6.25,4.7631,0;5.0574,20.2763,0;.7272,12.7763,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;10.0705,22.0933,0;9.5705,22.9593,0;10.2535,22.7763,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-2.067,2.8481,0;-2.933,2.3481,0;2.6423,16.9593,0;3.1423,16.0933,0;-4,-1.2321,0;-4,-2.2321,0;-4.067,4.5801,0;-4.933,4.0801,0;4.8744,18.0933,0;4.3744,18.9593,0;.9103,14.9593,0;1.4103,14.0933,0;-4.567,-3.2141,0;-5.433,-3.7141,0;-6.067,6.3122,0;-6.933,5.8122,0;6.6064,20.0933,0;6.1064,20.9593,0;-.8218,12.9593,0;-.3218,12.0933,0;-3.7859,10.0933,0;-4.2859,10.9593,0;-7.433,6.6782,0;-6.567,7.1782,0;8.7045,22.4593,0;9.2045,21.5933,0;7.4724,20.5933,0;6.9724,21.4593,0;-1.6878,12.4593,0;-1.1878,11.5933,0;-2.9199,10.5933,0;-3.4199,11.4593,0;7.8385,21.9593,0;8.3385,21.0933,0;-2.5538,11.9593,0;-2.0538,11.0933,0;-8.616,9.4593,0;-8.116,8.5933,0;-6.384,9.5933,0;-6.884,10.4593,0;-7.75,9.9593,0;-9.6651,8.7763,0;

Duplicates ChEBI185903

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185903.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185903.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185903.sdf

Formula	C₄₇H₇₂O₅
MW	717.08
InChIKey	FTTXVMBLPYECRE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	124
Number_Heavy_Atoms	52
Number_Rings	0
Number_Bonds	123
Rotat_Bonds	37
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	11.57
logP	12.8375
PSA	72.83
MR	227.035
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.92316
PM7_Total_Energy_ev	-8219.52005
PM7_Electronic_Energy_ev	-114264.95828
PM7_Dipole_Debye	4.79905
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.152
PM7_LUMO_Energy_ev	0.804
PM7_COSMO_Area_square_ang	657.48
PM7_COSMO_Volue_cubic_ang	1114.55
PM7_Electron_Affinity_ev	-0.804
PM7_Ionization_Energy_ev	9.152
PM7_Energy_Gap_ev	9.956
PM7_Global_Hardness_ev	4.978
PM7_Global_Softness_ev	0.2008838891120932
PM7_Chemical_Potential_ev	-4.174
PM7_Electronigativity_ev	4.174
PM7_Back_Donation_Energy_ev	-1.2445
PM7_Electrophilicity_ev	1.7499272800321415
OPENEYE_Name	[(2~{S})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxy-propyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate
SMILES	C(=CCC=CCC=CCC)CC=CCC=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=CC/C=CCC)CO
InChI	1/C47H72O5/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/h6,8,11-14,17-20,23-26,29-32,36,38,45,48H,3-5,7,9-10,15-16,21-22,27-28,33-35,37,39-44H2,1-2H3
InChI_3D	1S/C47H72O5/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/h6,8,11-14,17-20,23-26,29-32,36,38,45,48H,3-5,7,9-10,15-16,21-22,27-28,33-35,37,39-44H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,38-36-/t45-/m0/s1
AuxInfo	1/0/N:24,23,39,33,43,17,40,13,35,29,19,9,15,5,31,26,11,3,7,1,28,25,8,2,12,4,32,27,16,6,20,10,36,30,41,14,44,18,42,34,37,38,45,46,47,21,22,50,48,49,51,52/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;w13;w14;w15;w16;;;;;s1s2;s3s5;s4s6;s7s8;s9s13;s10s14;s11s15;s12s16;s17s23;s18;s19;s20;s21;s22s34;s24;s35;s36;s37;s39s40;s41s42;;;s45s46;d21;d22;s45;s21s46;s22s47;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;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:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-2.5,-.866,0;-3,3.4641,0;3.7583,17.0263,0;2.0263,16.0263,0;-3,-1.7321,0;-4,3.4641,0;3.7583,18.0263,0;2.0263,15.0263,0;-5,-1.7321,0;-5,5.1962,0;5.4904,19.0263,0;.2942,14.0263,0;-5.5,-2.5981,0;-6,5.1962,0;5.4904,20.0263,0;.2942,13.0263,0;-4.9019,10.0263,0;-7.5,7.7942,0;-4.5,-4.3301,0;9.8205,22.5263,0;-.5,.866,0;-1.5,-.866,0;-2.5,2.5981,0;2.8923,16.5263,0;-4,-1.7321,0;-4.5,4.3301,0;4.6244,18.5263,0;1.1603,14.5263,0;-5,-3.4641,0;-6.5,6.0622,0;6.3564,20.5263,0;-.5718,12.5263,0;-4.0359,10.5263,0;-7,6.9282,0;8.9545,22.0263,0;7.2224,21.0263,0;-1.4378,12.0263,0;-3.1699,11.0263,0;8.0885,21.5263,0;-2.3038,11.5263,0;-8.366,9.0263,0;-6.634,10.0263,0;-7.5,9.5263,0;-4.9019,9.0263,0;-8.5,7.7942,0;-9.232,8.5263,0;-5.768,10.5263,0;-7,8.6603,0;.5,0,0;-.75,2.1651,0;-.25,-1.299,0;-2.25,1.299,0;-2.75,-.433,0;-2.75,3.8971,0;4.1913,16.7763,0;1.5933,16.2763,0;-2.75,-2.1651,0;-4.25,3.0311,0;3.3253,18.2763,0;2.4593,14.7763,0;-5.25,-1.299,0;-4.75,5.6292,0;5.9234,18.7763,0;-.1388,14.2763,0;-6,-2.5981,0;-6.25,4.7631,0;5.0574,20.2763,0;.7272,12.7763,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;10.0705,22.0933,0;9.5705,22.9593,0;10.2535,22.7763,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-2.067,2.8481,0;-2.933,2.3481,0;2.6423,16.9593,0;3.1423,16.0933,0;-4,-1.2321,0;-4,-2.2321,0;-4.067,4.5801,0;-4.933,4.0801,0;4.8744,18.0933,0;4.3744,18.9593,0;.9103,14.9593,0;1.4103,14.0933,0;-4.567,-3.2141,0;-5.433,-3.7141,0;-6.067,6.3122,0;-6.933,5.8122,0;6.6064,20.0933,0;6.1064,20.9593,0;-.8218,12.9593,0;-.3218,12.0933,0;-3.7859,10.0933,0;-4.2859,10.9593,0;-7.433,6.6782,0;-6.567,7.1782,0;8.7045,22.4593,0;9.2045,21.5933,0;7.4724,20.5933,0;6.9724,21.4593,0;-1.6878,12.4593,0;-1.1878,11.5933,0;-2.9199,10.5933,0;-3.4199,11.4593,0;7.8385,21.9593,0;8.3385,21.0933,0;-2.5538,11.9593,0;-2.0538,11.0933,0;-8.616,9.4593,0;-8.116,8.5933,0;-6.384,9.5933,0;-6.884,10.4593,0;-7.75,9.9593,0;-9.6651,8.7763,0;
Duplicates	ChEBI185903
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185903.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185903.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185903.sdf