CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189594 (103783)

Formula C₄₇H₈₈O₅

MW 733.21

InChIKey XIMNXKOUCJXPFV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 140

Number_Heavy_Atoms 52

Number_Rings 0

Number_Bonds 139

Rotat_Bonds 45

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 17.21

logP 14.6295

PSA 72.83

MR 230.827

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -393.46798

PM7_Total_Energy_ev -8441.75838

PM7_Electronic_Energy_ev -108386.3086

PM7_Dipole_Debye 2.00648

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.576

PM7_LUMO_Energy_ev 0.966

PM7_COSMO_Area_square_ang 801.14

PM7_COSMO_Volue_cubic_ang 1120.96

PM7_Electron_Affinity_ev -0.966

PM7_Ionization_Energy_ev 9.576

PM7_Energy_Gap_ev 10.542

PM7_Global_Hardness_ev 5.271

PM7_Global_Softness_ev 0.1897173211914248

PM7_Chemical_Potential_ev -4.305

PM7_Electronigativity_ev 4.305

PM7_Back_Donation_Energy_ev -1.31775

PM7_Electrophilicity_ev 1.7580179282868527

OPENEYE_Name [(2~{S})-2-[(13~{Z},16~{Z})-docosa-13,16-dienoyl]oxy-3-hydroxy-propyl] docosanoate

SMILES C(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC)CO

InChI 1/C47H88O5/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/h12,14,18,20,45,48H,3-11,13,15-17,19,21-44H2,1-2H3

InChI_3D 1S/C47H88O5/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/h12,14,18,20,45,48H,3-11,13,15-17,19,21-44H2,1-2H3/b14-12-,20-18-/t45-/m0/s1

AuxInfo 1/0/N:8,7,15,14,21,20,25,16,29,10,33,3,36,1,38,9,40,2,42,4,44,11,43,17,41,22,39,26,37,30,35,34,31,32,27,28,23,24,18,19,12,13,45,46,47,5,6,50,48,49,51,52/rA:140cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14s16;s15;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30s32;s31;s33;s35;s36;s37;s38;s39;s40;s41;s42s43;;;s45s46;d5;d6;s45;s5s46;s6s47;s1;s2;s3;s4;s7;s7;s7;s8;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;s50;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-5.4019,14.3564,0;-8,12.1244,0;2,-5.1962,0;-14.5359,32.1769,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-4.5359,14.8564,0;-7.5,11.2583,0;1.5,-4.3301,0;-14.0359,31.3109,0;.5,-2.5981,0;-3,3.4641,0;-5.0359,15.7224,0;-7,10.3923,0;1,-3.4641,0;-13.5359,30.4448,0;-3.5,4.3301,0;-5.5359,16.5885,0;-6.5,9.5263,0;-13.0359,29.5788,0;-4,5.1962,0;-6.0359,17.4545,0;-6,8.6603,0;-12.5359,28.7128,0;-4.5,6.0622,0;-6.5359,18.3205,0;-5.5,7.7942,0;-12.0359,27.8468,0;-5,6.9282,0;-7.0359,19.1865,0;-11.5359,26.9807,0;-7.5359,20.0526,0;-11.0359,26.1147,0;-8.0359,20.9186,0;-10.5359,25.2487,0;-8.5359,21.7846,0;-10.0359,24.3827,0;-9.0359,22.6506,0;-9.5359,23.5167,0;-8.866,13.3564,0;-7.134,14.3564,0;-8,13.8564,0;-5.4019,13.3564,0;-9,12.1244,0;-9.7321,12.8564,0;-6.268,14.8564,0;-7.5,12.9904,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-14.1029,32.4269,0;-14.9689,31.9269,0;-14.7859,32.6099,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;-4.1029,15.1064,0;-4.2859,14.4234,0;-7.933,11.0083,0;-7.067,11.5083,0;1.933,-4.0801,0;1.067,-4.5801,0;-14.4689,31.0609,0;-13.6029,31.5609,0;.067,-2.8481,0;.933,-2.3481,0;-2.567,3.7141,0;-3.433,3.2141,0;-4.6029,15.9724,0;-5.4689,15.4724,0;-7.433,10.1423,0;-6.567,10.6423,0;1.433,-3.2141,0;.567,-3.7141,0;-13.9689,30.1948,0;-13.1029,30.6948,0;-3.067,4.5801,0;-3.933,4.0801,0;-5.1029,16.8385,0;-5.9689,16.3385,0;-6.933,9.2763,0;-6.067,9.7763,0;-13.4689,29.3288,0;-12.6029,29.8288,0;-3.567,5.4462,0;-4.433,4.9462,0;-5.6029,17.7045,0;-6.4689,17.2045,0;-6.433,8.4103,0;-5.567,8.9103,0;-12.9689,28.4628,0;-12.1029,28.9628,0;-4.067,6.3122,0;-4.933,5.8122,0;-6.1029,18.5705,0;-6.9689,18.0705,0;-5.933,7.5442,0;-5.067,8.0442,0;-12.4689,27.5968,0;-11.6029,28.0968,0;-4.567,7.1782,0;-5.433,6.6782,0;-6.6029,19.4365,0;-7.4689,18.9365,0;-11.9689,26.7307,0;-11.1029,27.2307,0;-7.1029,20.3026,0;-7.9689,19.8026,0;-11.4689,25.8647,0;-10.6029,26.3647,0;-7.6029,21.1686,0;-8.4689,20.6686,0;-10.9689,24.9987,0;-10.1029,25.4987,0;-8.1029,22.0346,0;-8.9689,21.5346,0;-10.4689,24.1327,0;-9.6029,24.6327,0;-8.6029,22.9006,0;-9.4689,22.4006,0;-9.9689,23.2667,0;-9.1029,23.7667,0;-9.116,13.7894,0;-8.616,12.9234,0;-6.884,13.9234,0;-7.384,14.7894,0;-8.25,14.2894,0;-10.1651,13.1064,0;

Duplicates ChEBI189594

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189594.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189594.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189594.sdf

Formula	C₄₇H₈₈O₅
MW	733.21
InChIKey	XIMNXKOUCJXPFV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	140
Number_Heavy_Atoms	52
Number_Rings	0
Number_Bonds	139
Rotat_Bonds	45
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	17.21
logP	14.6295
PSA	72.83
MR	230.827
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-393.46798
PM7_Total_Energy_ev	-8441.75838
PM7_Electronic_Energy_ev	-108386.3086
PM7_Dipole_Debye	2.00648
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.576
PM7_LUMO_Energy_ev	0.966
PM7_COSMO_Area_square_ang	801.14
PM7_COSMO_Volue_cubic_ang	1120.96
PM7_Electron_Affinity_ev	-0.966
PM7_Ionization_Energy_ev	9.576
PM7_Energy_Gap_ev	10.542
PM7_Global_Hardness_ev	5.271
PM7_Global_Softness_ev	0.1897173211914248
PM7_Chemical_Potential_ev	-4.305
PM7_Electronigativity_ev	4.305
PM7_Back_Donation_Energy_ev	-1.31775
PM7_Electrophilicity_ev	1.7580179282868527
OPENEYE_Name	[(2~{S})-2-[(13~{Z},16~{Z})-docosa-13,16-dienoyl]oxy-3-hydroxy-propyl] docosanoate
SMILES	C(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC)CO
InChI	1/C47H88O5/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/h12,14,18,20,45,48H,3-11,13,15-17,19,21-44H2,1-2H3
InChI_3D	1S/C47H88O5/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/h12,14,18,20,45,48H,3-11,13,15-17,19,21-44H2,1-2H3/b14-12-,20-18-/t45-/m0/s1
AuxInfo	1/0/N:8,7,15,14,21,20,25,16,29,10,33,3,36,1,38,9,40,2,42,4,44,11,43,17,41,22,39,26,37,30,35,34,31,32,27,28,23,24,18,19,12,13,45,46,47,5,6,50,48,49,51,52/rA:140cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14s16;s15;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30s32;s31;s33;s35;s36;s37;s38;s39;s40;s41;s42s43;;;s45s46;d5;d6;s45;s5s46;s6s47;s1;s2;s3;s4;s7;s7;s7;s8;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;s50;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-5.4019,14.3564,0;-8,12.1244,0;2,-5.1962,0;-14.5359,32.1769,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-4.5359,14.8564,0;-7.5,11.2583,0;1.5,-4.3301,0;-14.0359,31.3109,0;.5,-2.5981,0;-3,3.4641,0;-5.0359,15.7224,0;-7,10.3923,0;1,-3.4641,0;-13.5359,30.4448,0;-3.5,4.3301,0;-5.5359,16.5885,0;-6.5,9.5263,0;-13.0359,29.5788,0;-4,5.1962,0;-6.0359,17.4545,0;-6,8.6603,0;-12.5359,28.7128,0;-4.5,6.0622,0;-6.5359,18.3205,0;-5.5,7.7942,0;-12.0359,27.8468,0;-5,6.9282,0;-7.0359,19.1865,0;-11.5359,26.9807,0;-7.5359,20.0526,0;-11.0359,26.1147,0;-8.0359,20.9186,0;-10.5359,25.2487,0;-8.5359,21.7846,0;-10.0359,24.3827,0;-9.0359,22.6506,0;-9.5359,23.5167,0;-8.866,13.3564,0;-7.134,14.3564,0;-8,13.8564,0;-5.4019,13.3564,0;-9,12.1244,0;-9.7321,12.8564,0;-6.268,14.8564,0;-7.5,12.9904,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-14.1029,32.4269,0;-14.9689,31.9269,0;-14.7859,32.6099,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;-4.1029,15.1064,0;-4.2859,14.4234,0;-7.933,11.0083,0;-7.067,11.5083,0;1.933,-4.0801,0;1.067,-4.5801,0;-14.4689,31.0609,0;-13.6029,31.5609,0;.067,-2.8481,0;.933,-2.3481,0;-2.567,3.7141,0;-3.433,3.2141,0;-4.6029,15.9724,0;-5.4689,15.4724,0;-7.433,10.1423,0;-6.567,10.6423,0;1.433,-3.2141,0;.567,-3.7141,0;-13.9689,30.1948,0;-13.1029,30.6948,0;-3.067,4.5801,0;-3.933,4.0801,0;-5.1029,16.8385,0;-5.9689,16.3385,0;-6.933,9.2763,0;-6.067,9.7763,0;-13.4689,29.3288,0;-12.6029,29.8288,0;-3.567,5.4462,0;-4.433,4.9462,0;-5.6029,17.7045,0;-6.4689,17.2045,0;-6.433,8.4103,0;-5.567,8.9103,0;-12.9689,28.4628,0;-12.1029,28.9628,0;-4.067,6.3122,0;-4.933,5.8122,0;-6.1029,18.5705,0;-6.9689,18.0705,0;-5.933,7.5442,0;-5.067,8.0442,0;-12.4689,27.5968,0;-11.6029,28.0968,0;-4.567,7.1782,0;-5.433,6.6782,0;-6.6029,19.4365,0;-7.4689,18.9365,0;-11.9689,26.7307,0;-11.1029,27.2307,0;-7.1029,20.3026,0;-7.9689,19.8026,0;-11.4689,25.8647,0;-10.6029,26.3647,0;-7.6029,21.1686,0;-8.4689,20.6686,0;-10.9689,24.9987,0;-10.1029,25.4987,0;-8.1029,22.0346,0;-8.9689,21.5346,0;-10.4689,24.1327,0;-9.6029,24.6327,0;-8.6029,22.9006,0;-9.4689,22.4006,0;-9.9689,23.2667,0;-9.1029,23.7667,0;-9.116,13.7894,0;-8.616,12.9234,0;-6.884,13.9234,0;-7.384,14.7894,0;-8.25,14.2894,0;-10.1651,13.1064,0;
Duplicates	ChEBI189594
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189594.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189594.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189594.sdf