CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179013 (95066)

Formula C₄₅H₇₄O₅

MW 695.08

InChIKey MEVPNNSVOZLXKK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 124

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 123

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 12.54

logP 12.7293

PSA 72.83

MR 218.843

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -260.8557

PM7_Total_Energy_ev -8002.90275

PM7_Electronic_Energy_ev -109316.393

PM7_Dipole_Debye 4.32129

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.558

PM7_LUMO_Energy_ev 0.894

PM7_COSMO_Area_square_ang 648.36

PM7_COSMO_Volue_cubic_ang 1105.77

PM7_Electron_Affinity_ev -0.894

PM7_Ionization_Energy_ev 9.558

PM7_Energy_Gap_ev 10.452

PM7_Global_Hardness_ev 5.226

PM7_Global_Softness_ev 0.19135093761959435

PM7_Chemical_Potential_ev -4.332

PM7_Electronigativity_ev 4.332

PM7_Back_Donation_Energy_ev -1.3065

PM7_Electrophilicity_ev 1.795467278989667

OPENEYE_Name [(1~{S})-1-(hydroxymethyl)-2-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-ethyl] (10~{Z},13~{Z},16~{Z})-docosa-10,13,16-trienoate

SMILES C(=CCC=CCCCC(=O)OCC(CO)OC(=O)CCCCCCCCC=CCC=CCC=CCCCCC)CC=CCC=CCCCCC

Canonical_SMILES CCCCC/C=CC/C=CC/C=CCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=CC/C=CC/C=C/C/C=CCCCCC)CO

InChI 1/C45H74O5/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/h11-14,17-20,22,24-25,27,31,33,43,46H,3-10,15-16,21,23,26,28-30,32,34-42H2,1-2H3

InChI_3D 1S/C45H74O5/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/h11-14,17-20,22,24-25,27,31,33,43,46H,3-10,15-16,21,23,26,28-30,32,34-42H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,33-31-/t43-/m0/s1

AuxInfo 1/0/N:18,17,31,30,38,37,34,33,26,25,13,12,9,8,22,21,5,4,6,2,23,10,19,14,1,27,3,35,20,39,7,41,11,42,24,40,32,36,28,29,43,44,45,15,16,48,46,47,49,50/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;;;;s1s2;s3s7;s4s8;s5s9;s6s10;s11;s12;s13;s14;s15;s16;s17;s18;s24s28;s25;s26;s27;s29;s30s33;s31s34;s35;s36;s39;s40s41;;;s43s44;d15;d16;s43;s15s44;s16s45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-8.1244,-14.6603,0;-7.2583,-15.1603,0;.5,-2.5981,0;1.5,2.5981,0;-8.1244,-12.6603,0;-5.5263,-14.1603,0;0,-3.4641,0;2,3.4641,0;-8.9904,-12.1603,0;-4.6603,-14.6603,0;2,-6.9282,0;3.134,-10.1603,0;7,3.4641,0;-8.9904,-7.1603,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-8.1244,-13.6603,0;-6.3923,-14.6603,0;.5,-4.3301,0;3,3.4641,0;-8.9904,-11.1603,0;-3.7942,-14.1603,0;1.5,-6.0622,0;2.2679,-10.6603,0;6,3.4641,0;-8.9904,-8.1603,0;1,-5.1962,0;4,3.4641,0;-8.9904,-10.1603,0;-2.9282,-13.6603,0;1.4019,-11.1603,0;5,3.4641,0;-8.9904,-9.1603,0;-2.0622,-13.1603,0;.5359,-11.6603,0;-1.1962,-12.6603,0;-.3301,-12.1603,0;4.5,-9.5263,0;3.5,-7.7942,0;4,-8.6603,0;1.5,-7.7942,0;4,-10.6603,0;5,-10.3923,0;3,-6.9282,0;3.134,-9.1603,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;-8.5574,-14.9103,0;-7.2583,-15.6603,0;1,-2.5981,0;1.75,2.1651,0;-7.6913,-12.4103,0;-5.5263,-13.6603,0;-.5,-3.4641,0;1.75,3.8971,0;-9.4234,-12.4103,0;-4.6603,-15.1603,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-8.4904,-7.1603,0;-9.4904,-7.1603,0;-8.9904,-6.6603,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;-7.6244,-13.6603,0;-8.6244,-13.6603,0;-6.6423,-14.2272,0;-6.1423,-15.0933,0;.933,-4.0801,0;.067,-4.5801,0;3,2.9641,0;3,3.9641,0;-8.4904,-11.1603,0;-9.4904,-11.1603,0;-4.0442,-13.7272,0;-3.5442,-14.5933,0;1.067,-6.3122,0;1.933,-5.8122,0;2.5179,-11.0933,0;2.0179,-10.2272,0;6,3.9641,0;6,2.9641,0;-9.4904,-8.1603,0;-8.4904,-8.1603,0;1.433,-4.9462,0;.567,-5.4462,0;4,2.9641,0;4,3.9641,0;-8.4904,-10.1603,0;-9.4904,-10.1603,0;-3.1782,-13.2272,0;-2.6782,-14.0933,0;1.6519,-11.5933,0;1.1519,-10.7272,0;5,3.9641,0;5,2.9641,0;-9.4904,-9.1603,0;-8.4904,-9.1603,0;-2.3122,-12.7272,0;-1.8122,-13.5933,0;.7859,-12.0933,0;.2859,-11.2272,0;-1.4462,-12.2272,0;-.9462,-13.0933,0;-.0801,-12.5933,0;-.5801,-11.7272,0;4.933,-9.2763,0;4.067,-9.7763,0;3.067,-8.0442,0;3.933,-7.5442,0;4.433,-8.4103,0;5.5,-10.3923,0;

Duplicates ChEBI179013

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179013.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179013.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179013.sdf

Formula	C₄₅H₇₄O₅
MW	695.08
InChIKey	MEVPNNSVOZLXKK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	124
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	123
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	12.54
logP	12.7293
PSA	72.83
MR	218.843
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-260.8557
PM7_Total_Energy_ev	-8002.90275
PM7_Electronic_Energy_ev	-109316.393
PM7_Dipole_Debye	4.32129
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.558
PM7_LUMO_Energy_ev	0.894
PM7_COSMO_Area_square_ang	648.36
PM7_COSMO_Volue_cubic_ang	1105.77
PM7_Electron_Affinity_ev	-0.894
PM7_Ionization_Energy_ev	9.558
PM7_Energy_Gap_ev	10.452
PM7_Global_Hardness_ev	5.226
PM7_Global_Softness_ev	0.19135093761959435
PM7_Chemical_Potential_ev	-4.332
PM7_Electronigativity_ev	4.332
PM7_Back_Donation_Energy_ev	-1.3065
PM7_Electrophilicity_ev	1.795467278989667
OPENEYE_Name	[(1~{S})-1-(hydroxymethyl)-2-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-ethyl] (10~{Z},13~{Z},16~{Z})-docosa-10,13,16-trienoate
SMILES	C(=CCC=CCCCC(=O)OCC(CO)OC(=O)CCCCCCCCC=CCC=CCC=CCCCCC)CC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=CC/C=CC/C=C/C/C=CCCCCC)CO
InChI	1/C45H74O5/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/h11-14,17-20,22,24-25,27,31,33,43,46H,3-10,15-16,21,23,26,28-30,32,34-42H2,1-2H3
InChI_3D	1S/C45H74O5/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/h11-14,17-20,22,24-25,27,31,33,43,46H,3-10,15-16,21,23,26,28-30,32,34-42H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,33-31-/t43-/m0/s1
AuxInfo	1/0/N:18,17,31,30,38,37,34,33,26,25,13,12,9,8,22,21,5,4,6,2,23,10,19,14,1,27,3,35,20,39,7,41,11,42,24,40,32,36,28,29,43,44,45,15,16,48,46,47,49,50/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;;;;s1s2;s3s7;s4s8;s5s9;s6s10;s11;s12;s13;s14;s15;s16;s17;s18;s24s28;s25;s26;s27;s29;s30s33;s31s34;s35;s36;s39;s40s41;;;s43s44;d15;d16;s43;s15s44;s16s45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-8.1244,-14.6603,0;-7.2583,-15.1603,0;.5,-2.5981,0;1.5,2.5981,0;-8.1244,-12.6603,0;-5.5263,-14.1603,0;0,-3.4641,0;2,3.4641,0;-8.9904,-12.1603,0;-4.6603,-14.6603,0;2,-6.9282,0;3.134,-10.1603,0;7,3.4641,0;-8.9904,-7.1603,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-8.1244,-13.6603,0;-6.3923,-14.6603,0;.5,-4.3301,0;3,3.4641,0;-8.9904,-11.1603,0;-3.7942,-14.1603,0;1.5,-6.0622,0;2.2679,-10.6603,0;6,3.4641,0;-8.9904,-8.1603,0;1,-5.1962,0;4,3.4641,0;-8.9904,-10.1603,0;-2.9282,-13.6603,0;1.4019,-11.1603,0;5,3.4641,0;-8.9904,-9.1603,0;-2.0622,-13.1603,0;.5359,-11.6603,0;-1.1962,-12.6603,0;-.3301,-12.1603,0;4.5,-9.5263,0;3.5,-7.7942,0;4,-8.6603,0;1.5,-7.7942,0;4,-10.6603,0;5,-10.3923,0;3,-6.9282,0;3.134,-9.1603,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;-8.5574,-14.9103,0;-7.2583,-15.6603,0;1,-2.5981,0;1.75,2.1651,0;-7.6913,-12.4103,0;-5.5263,-13.6603,0;-.5,-3.4641,0;1.75,3.8971,0;-9.4234,-12.4103,0;-4.6603,-15.1603,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-8.4904,-7.1603,0;-9.4904,-7.1603,0;-8.9904,-6.6603,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;-7.6244,-13.6603,0;-8.6244,-13.6603,0;-6.6423,-14.2272,0;-6.1423,-15.0933,0;.933,-4.0801,0;.067,-4.5801,0;3,2.9641,0;3,3.9641,0;-8.4904,-11.1603,0;-9.4904,-11.1603,0;-4.0442,-13.7272,0;-3.5442,-14.5933,0;1.067,-6.3122,0;1.933,-5.8122,0;2.5179,-11.0933,0;2.0179,-10.2272,0;6,3.9641,0;6,2.9641,0;-9.4904,-8.1603,0;-8.4904,-8.1603,0;1.433,-4.9462,0;.567,-5.4462,0;4,2.9641,0;4,3.9641,0;-8.4904,-10.1603,0;-9.4904,-10.1603,0;-3.1782,-13.2272,0;-2.6782,-14.0933,0;1.6519,-11.5933,0;1.1519,-10.7272,0;5,3.9641,0;5,2.9641,0;-9.4904,-9.1603,0;-8.4904,-9.1603,0;-2.3122,-12.7272,0;-1.8122,-13.5933,0;.7859,-12.0933,0;.2859,-11.2272,0;-1.4462,-12.2272,0;-.9462,-13.0933,0;-.0801,-12.5933,0;-.5801,-11.7272,0;4.933,-9.2763,0;4.067,-9.7763,0;3.067,-8.0442,0;3.933,-7.5442,0;4.433,-8.4103,0;5.5,-10.3923,0;
Duplicates	ChEBI179013
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179013.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179013.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179013.sdf