CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178418 (94551)

Formula C₄₅H₇₆O₅

MW 697.09

InChIKey IXQXJHUJJUMUKV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 126

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 125

Rotat_Bonds 39

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 13.19

logP 12.9533

PSA 72.83

MR 219.317

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -283.27356

PM7_Total_Energy_ev -8030.68143

PM7_Electronic_Energy_ev -107316.14477

PM7_Dipole_Debye 4.03217

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.368

PM7_LUMO_Energy_ev 0.953

PM7_COSMO_Area_square_ang 690.43

PM7_COSMO_Volue_cubic_ang 1061.5

PM7_Electron_Affinity_ev -0.953

PM7_Ionization_Energy_ev 9.368

PM7_Energy_Gap_ev 10.321

PM7_Global_Hardness_ev 5.1605

PM7_Global_Softness_ev 0.19377967251235345

PM7_Chemical_Potential_ev -4.2075

PM7_Electronigativity_ev 4.2075

PM7_Back_Donation_Energy_ev -1.290125

PM7_Electrophilicity_ev 1.715246221296386

OPENEYE_Name [(1~{S})-1-(hydroxymethyl)-2-[(~{Z})-icos-11-enoyl]oxy-ethyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoate

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

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

InChI 1/C45H76O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,22,24,28,30,34,36,43,46H,3-10,12,14-16,21,23,25-27,29,31-33,35,37-42H2,1-2H3

InChI_3D 1S/C45H76O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,22,24,28,30,34,36,43,46H,3-10,12,14-16,21,23,25-27,29,31-33,35,37-42H2,1-2H3/b13-11-,19-17-,20-18-,24-22-,30-28-,36-34-/t43-/m0/s1

AuxInfo 1/0/N:15,16,27,28,33,34,29,38,22,39,10,35,8,30,20,23,6,11,4,12,18,2,24,1,31,17,36,3,40,5,42,19,41,7,37,9,32,21,25,26,43,44,45,13,14,48,46,47,49,50/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;;;s1s3;s2s4;s5s7;s6s8;s9;s10;s11;s12;s13;s14s21;s15;s16;s22;s23;s24;s25;s27s29;s28;s30;s31;s32;s34;s35s38;s36;s37;s40s41;;;s43s44;d13;d14;s43;s13s44;s14s45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;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;s48;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-2,1.7321,0;0,-3.4641,0;-1.634,3.0981,0;1,-5.1962,0;-1.634,4.0981,0;2,-5.1962,0;9.1962,-5.6603,0;8.1962,-5.6603,0;3.1962,3,0;.9641,5.5981,0;4.5,-9.5263,0;13.1962,-12.5885,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;.5,-4.3301,0;-.7679,4.5981,0;2.5,-6.0622,0;9.6962,-6.5263,0;7.6962,-4.7942,0;3.6962,2.134,0;.0981,5.0981,0;4,-8.6603,0;12.6962,-11.7224,0;3,-6.9282,0;10.1962,-7.3923,0;7.1962,-3.9282,0;4.1962,1.268,0;3.5,-7.7942,0;12.1962,-10.8564,0;10.6962,-8.2583,0;6.6962,-3.0622,0;4.6962,.4019,0;11.6962,-9.9904,0;11.1962,-9.1244,0;6.1962,-2.1961,0;5.1962,-.4641,0;5.6962,-1.3301,0;2.1962,6.4641,0;3.1962,4.7321,0;2.6962,5.5981,0;2.1962,3,0;.9641,6.5981,0;1.6962,7.3301,0;3.6962,3.866,0;1.8301,5.0981,0;.5,0,0;-1,-.866,0;-.75,2.1651,0;1,-2.5981,0;-2.25,1.299,0;-.5,-3.4641,0;-1.201,2.8481,0;.75,-5.6292,0;-2.067,4.3481,0;2.25,-4.7631,0;9.4462,-5.2272,0;7.9462,-6.0933,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;12.7631,-12.8385,0;13.6292,-12.3385,0;13.4462,-13.0215,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.75,3.0311,0;-2.933,2.3481,0;.067,-4.5801,0;.933,-4.0801,0;-.5179,4.1651,0;-1.0179,5.0311,0;2.067,-6.3122,0;2.933,-5.8122,0;9.2631,-6.7763,0;10.1292,-6.2763,0;8.1292,-4.5442,0;7.2631,-5.0442,0;3.2631,1.884,0;4.1292,2.384,0;-.1519,5.5311,0;.3481,4.6651,0;4.433,-8.4103,0;3.567,-8.9103,0;13.1292,-11.4724,0;12.2631,-11.9724,0;2.567,-7.1782,0;3.433,-6.6782,0;9.7631,-7.6423,0;10.6292,-7.1423,0;7.6292,-3.6782,0;6.7631,-4.1782,0;3.7631,1.018,0;4.6292,1.518,0;3.933,-7.5442,0;3.067,-8.0442,0;12.6292,-10.6064,0;11.7631,-11.1064,0;10.2631,-8.5083,0;11.1292,-8.0083,0;7.1292,-2.8122,0;6.2631,-3.3122,0;4.2631,.1519,0;5.1292,.6519,0;12.1292,-9.7404,0;11.2631,-10.2404,0;10.7631,-9.3744,0;11.6292,-8.8744,0;6.6292,-1.9461,0;5.7631,-2.4461,0;4.7631,-.7141,0;5.6292,-.2141,0;6.1292,-1.0801,0;5.2631,-1.5801,0;2.6292,6.7141,0;1.7631,6.2141,0;2.7631,4.4821,0;3.6292,4.9821,0;3.1292,5.8481,0;1.9462,7.7631,0;

Duplicates ChEBI178418

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178418.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178418.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178418.sdf

Formula	C₄₅H₇₆O₅
MW	697.09
InChIKey	IXQXJHUJJUMUKV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	126
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	125
Rotat_Bonds	39
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	13.19
logP	12.9533
PSA	72.83
MR	219.317
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-283.27356
PM7_Total_Energy_ev	-8030.68143
PM7_Electronic_Energy_ev	-107316.14477
PM7_Dipole_Debye	4.03217
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.368
PM7_LUMO_Energy_ev	0.953
PM7_COSMO_Area_square_ang	690.43
PM7_COSMO_Volue_cubic_ang	1061.5
PM7_Electron_Affinity_ev	-0.953
PM7_Ionization_Energy_ev	9.368
PM7_Energy_Gap_ev	10.321
PM7_Global_Hardness_ev	5.1605
PM7_Global_Softness_ev	0.19377967251235345
PM7_Chemical_Potential_ev	-4.2075
PM7_Electronigativity_ev	4.2075
PM7_Back_Donation_Energy_ev	-1.290125
PM7_Electrophilicity_ev	1.715246221296386
OPENEYE_Name	[(1~{S})-1-(hydroxymethyl)-2-[(~{Z})-icos-11-enoyl]oxy-ethyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoate
SMILES	C(=CCC=CCC=CCCCCC)CC=CCC=CCCC(=O)OC(CO)COC(=O)CCCCCCCCCC=CCCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCCCC(=O)OC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCC)CO
InChI	1/C45H76O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,22,24,28,30,34,36,43,46H,3-10,12,14-16,21,23,25-27,29,31-33,35,37-42H2,1-2H3
InChI_3D	1S/C45H76O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,22,24,28,30,34,36,43,46H,3-10,12,14-16,21,23,25-27,29,31-33,35,37-42H2,1-2H3/b13-11-,19-17-,20-18-,24-22-,30-28-,36-34-/t43-/m0/s1
AuxInfo	1/0/N:15,16,27,28,33,34,29,38,22,39,10,35,8,30,20,23,6,11,4,12,18,2,24,1,31,17,36,3,40,5,42,19,41,7,37,9,32,21,25,26,43,44,45,13,14,48,46,47,49,50/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;;;s1s3;s2s4;s5s7;s6s8;s9;s10;s11;s12;s13;s14s21;s15;s16;s22;s23;s24;s25;s27s29;s28;s30;s31;s32;s34;s35s38;s36;s37;s40s41;;;s43s44;d13;d14;s43;s13s44;s14s45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;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;s48;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-2,1.7321,0;0,-3.4641,0;-1.634,3.0981,0;1,-5.1962,0;-1.634,4.0981,0;2,-5.1962,0;9.1962,-5.6603,0;8.1962,-5.6603,0;3.1962,3,0;.9641,5.5981,0;4.5,-9.5263,0;13.1962,-12.5885,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;.5,-4.3301,0;-.7679,4.5981,0;2.5,-6.0622,0;9.6962,-6.5263,0;7.6962,-4.7942,0;3.6962,2.134,0;.0981,5.0981,0;4,-8.6603,0;12.6962,-11.7224,0;3,-6.9282,0;10.1962,-7.3923,0;7.1962,-3.9282,0;4.1962,1.268,0;3.5,-7.7942,0;12.1962,-10.8564,0;10.6962,-8.2583,0;6.6962,-3.0622,0;4.6962,.4019,0;11.6962,-9.9904,0;11.1962,-9.1244,0;6.1962,-2.1961,0;5.1962,-.4641,0;5.6962,-1.3301,0;2.1962,6.4641,0;3.1962,4.7321,0;2.6962,5.5981,0;2.1962,3,0;.9641,6.5981,0;1.6962,7.3301,0;3.6962,3.866,0;1.8301,5.0981,0;.5,0,0;-1,-.866,0;-.75,2.1651,0;1,-2.5981,0;-2.25,1.299,0;-.5,-3.4641,0;-1.201,2.8481,0;.75,-5.6292,0;-2.067,4.3481,0;2.25,-4.7631,0;9.4462,-5.2272,0;7.9462,-6.0933,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;12.7631,-12.8385,0;13.6292,-12.3385,0;13.4462,-13.0215,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.75,3.0311,0;-2.933,2.3481,0;.067,-4.5801,0;.933,-4.0801,0;-.5179,4.1651,0;-1.0179,5.0311,0;2.067,-6.3122,0;2.933,-5.8122,0;9.2631,-6.7763,0;10.1292,-6.2763,0;8.1292,-4.5442,0;7.2631,-5.0442,0;3.2631,1.884,0;4.1292,2.384,0;-.1519,5.5311,0;.3481,4.6651,0;4.433,-8.4103,0;3.567,-8.9103,0;13.1292,-11.4724,0;12.2631,-11.9724,0;2.567,-7.1782,0;3.433,-6.6782,0;9.7631,-7.6423,0;10.6292,-7.1423,0;7.6292,-3.6782,0;6.7631,-4.1782,0;3.7631,1.018,0;4.6292,1.518,0;3.933,-7.5442,0;3.067,-8.0442,0;12.6292,-10.6064,0;11.7631,-11.1064,0;10.2631,-8.5083,0;11.1292,-8.0083,0;7.1292,-2.8122,0;6.2631,-3.3122,0;4.2631,.1519,0;5.1292,.6519,0;12.1292,-9.7404,0;11.2631,-10.2404,0;10.7631,-9.3744,0;11.6292,-8.8744,0;6.6292,-1.9461,0;5.7631,-2.4461,0;4.7631,-.7141,0;5.6292,-.2141,0;6.1292,-1.0801,0;5.2631,-1.5801,0;2.6292,6.7141,0;1.7631,6.2141,0;2.7631,4.4821,0;3.6292,4.9821,0;3.1292,5.8481,0;1.9462,7.7631,0;
Duplicates	ChEBI178418
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178418.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178418.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178418.sdf