CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179139 (95185)

Formula C₂₅H₄₀O₄

MW 404.59

InChIKey LRBJILYYDLUADN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 29

Number_Rings 0

Number_Bonds 68

Rotat_Bonds 21

Unbranched_Chain 21

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.14

logP 5.5847

PSA 66.76

MR 123.528

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.60735

PM7_Total_Energy_ev -4790.93282

PM7_Electronic_Energy_ev -45111.41827

PM7_Dipole_Debye 3.08678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.645

PM7_LUMO_Energy_ev 0.677

PM7_COSMO_Area_square_ang 445.19

PM7_COSMO_Volue_cubic_ang 588.57

PM7_Electron_Affinity_ev -0.677

PM7_Ionization_Energy_ev 9.645

PM7_Energy_Gap_ev 10.322

PM7_Global_Hardness_ev 5.161

PM7_Global_Softness_ev 0.1937608990505716

PM7_Chemical_Potential_ev -4.484

PM7_Electronigativity_ev 4.484

PM7_Back_Donation_Energy_ev -1.29025

PM7_Electrophilicity_ev 1.9479031195504748

OPENEYE_Name [2-hydroxy-1-(hydroxymethyl)ethyl] (7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-7,10,13,16,19-pentaenoate

SMILES C(=CCC=CCC=CCCCCCC(=O)OC(CO)CO)CC=CCC=CCC

Canonical_SMILES CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCCC(=O)OC(CO)CO

InChI 1/C25H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-24(22-26)23-27/h3-4,6-7,9-10,12-13,15-16,24,26-27H,2,5,8,11,14,17-23H2,1H3

InChI_3D 1S/C25H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-24(22-26)23-27/h3-4,6-7,9-10,12-13,15-16,24,26-27H,2,5,8,11,14,17-23H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-

AuxInfo 1/0/N:12,17,9,7,15,5,3,13,1,2,14,4,6,16,8,10,18,20,22,21,19,23,24,25,11,27,28,26,29/E:(22,23)(26,27)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;s1s3;s2s4;s5s7;s6s8;s9s12;s10;s11;s18;s19;s20s21;;;s23s24;d11;s23;s24;s11s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;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;s27;s28;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-1.5,4.3301,0;1,-5.1962,0;-1,5.1962,0;.5,-6.0622,0;3.5,-11.2583,0;-2,6.9282,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;-1.5,6.0622,0;1,-6.9282,0;3,-10.3923,0;1.5,-7.7942,0;2.5,-9.5263,0;2,-8.6603,0;4.134,-12.6244,0;5.866,-11.6244,0;5,-12.1244,0;3,-12.1244,0;3.2679,-13.1244,0;6.732,-11.1244,0;4.5,-11.2583,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-2,4.3301,0;1.5,-5.1962,0;-.5,5.1962,0;0,-6.0622,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.933,-4.0801,0;.067,-4.5801,0;-1.933,5.8122,0;-1.067,6.3122,0;1.433,-6.6782,0;.567,-7.1782,0;2.567,-10.6423,0;3.433,-10.1423,0;1.933,-7.5442,0;1.067,-8.0442,0;2.067,-9.7763,0;2.933,-9.2763,0;2.433,-8.4103,0;1.567,-8.9103,0;4.384,-13.0574,0;3.884,-12.1913,0;5.616,-11.1913,0;6.116,-12.0574,0;5.25,-12.5574,0;3.2679,-13.6244,0;6.732,-10.6244,0;

Duplicates ChEBI179139

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179139.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179139.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179139.sdf

Formula	C₂₅H₄₀O₄
MW	404.59
InChIKey	LRBJILYYDLUADN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	29
Number_Rings	0
Number_Bonds	68
Rotat_Bonds	21
Unbranched_Chain	21
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.14
logP	5.5847
PSA	66.76
MR	123.528
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.60735
PM7_Total_Energy_ev	-4790.93282
PM7_Electronic_Energy_ev	-45111.41827
PM7_Dipole_Debye	3.08678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.645
PM7_LUMO_Energy_ev	0.677
PM7_COSMO_Area_square_ang	445.19
PM7_COSMO_Volue_cubic_ang	588.57
PM7_Electron_Affinity_ev	-0.677
PM7_Ionization_Energy_ev	9.645
PM7_Energy_Gap_ev	10.322
PM7_Global_Hardness_ev	5.161
PM7_Global_Softness_ev	0.1937608990505716
PM7_Chemical_Potential_ev	-4.484
PM7_Electronigativity_ev	4.484
PM7_Back_Donation_Energy_ev	-1.29025
PM7_Electrophilicity_ev	1.9479031195504748
OPENEYE_Name	[2-hydroxy-1-(hydroxymethyl)ethyl] (7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-7,10,13,16,19-pentaenoate
SMILES	C(=CCC=CCC=CCCCCCC(=O)OC(CO)CO)CC=CCC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCCC(=O)OC(CO)CO
InChI	1/C25H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-24(22-26)23-27/h3-4,6-7,9-10,12-13,15-16,24,26-27H,2,5,8,11,14,17-23H2,1H3
InChI_3D	1S/C25H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-24(22-26)23-27/h3-4,6-7,9-10,12-13,15-16,24,26-27H,2,5,8,11,14,17-23H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-
AuxInfo	1/0/N:12,17,9,7,15,5,3,13,1,2,14,4,6,16,8,10,18,20,22,21,19,23,24,25,11,27,28,26,29/E:(22,23)(26,27)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;s1s3;s2s4;s5s7;s6s8;s9s12;s10;s11;s18;s19;s20s21;;;s23s24;d11;s23;s24;s11s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;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;s27;s28;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-1.5,4.3301,0;1,-5.1962,0;-1,5.1962,0;.5,-6.0622,0;3.5,-11.2583,0;-2,6.9282,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;-1.5,6.0622,0;1,-6.9282,0;3,-10.3923,0;1.5,-7.7942,0;2.5,-9.5263,0;2,-8.6603,0;4.134,-12.6244,0;5.866,-11.6244,0;5,-12.1244,0;3,-12.1244,0;3.2679,-13.1244,0;6.732,-11.1244,0;4.5,-11.2583,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-2,4.3301,0;1.5,-5.1962,0;-.5,5.1962,0;0,-6.0622,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.933,-4.0801,0;.067,-4.5801,0;-1.933,5.8122,0;-1.067,6.3122,0;1.433,-6.6782,0;.567,-7.1782,0;2.567,-10.6423,0;3.433,-10.1423,0;1.933,-7.5442,0;1.067,-8.0442,0;2.067,-9.7763,0;2.933,-9.2763,0;2.433,-8.4103,0;1.567,-8.9103,0;4.384,-13.0574,0;3.884,-12.1913,0;5.616,-11.1913,0;6.116,-12.0574,0;5.25,-12.5574,0;3.2679,-13.6244,0;6.732,-10.6244,0;
Duplicates	ChEBI179139
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179139.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179139.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179139.sdf