CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186738 (101235)

Formula C₂₅H₃₈O₄

MW 402.57

InChIKey NHNGEAQTTQPSCX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 29

Number_Rings 0

Number_Bonds 66

Rotat_Bonds 20

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 0

XLogP3 0

XLogP 4.48

logP 5.3607

PSA 66.76

MR 123.054

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.46762

PM7_Total_Energy_ev -4763.09653

PM7_Electronic_Energy_ev -43659.10162

PM7_Dipole_Debye 2.95018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.506

PM7_LUMO_Energy_ev 0.832

PM7_COSMO_Area_square_ang 442.81

PM7_COSMO_Volue_cubic_ang 570.99

PM7_Electron_Affinity_ev -0.832

PM7_Ionization_Energy_ev 9.506

PM7_Energy_Gap_ev 10.338

PM7_Global_Hardness_ev 5.169

PM7_Global_Softness_ev 0.1934610176049526

PM7_Chemical_Potential_ev -4.337

PM7_Electronigativity_ev 4.337

PM7_Back_Donation_Energy_ev -1.29225

PM7_Electrophilicity_ev 1.8194591797252853

OPENEYE_Name [2-hydroxy-1-(hydroxymethyl)ethyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate

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

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

InChI 1/C25H38O4/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/h3-4,6-7,9-10,12-13,15-16,18-19,24,26-27H,2,5,8,11,14,17,20-23H2,1H3

InChI_3D 1S/C25H38O4/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/h3-4,6-7,9-10,12-13,15-16,18-19,24,26-27H,2,5,8,11,14,17,20-23H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-

AuxInfo 1/0/N:14,20,11,9,18,7,5,16,3,1,15,2,4,17,6,8,19,10,12,21,22,23,24,25,13,27,28,26,29/E:(22,23)(26,27)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s14;s12;s13s21;;;s23s24;d13;s23;s24;s13s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;-1.5,4.3301,0;-3,-1.7321,0;-1,5.1962,0;-5,-1.7321,0;-2,6.9282,0;-5.5,-2.5981,0;-1.5,7.7942,0;-3,10.3923,0;-4.5,-4.3301,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-1.5,6.0622,0;-5,-3.4641,0;-2,8.6603,0;-2.5,9.5263,0;-3.634,11.7583,0;-5.366,10.7583,0;-4.5,11.2583,0;-2.5,11.2583,0;-2.7679,12.2583,0;-6.232,10.2583,0;-4,10.3923,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;0,2.5981,0;-2.75,-.433,0;-2,4.3301,0;-2.75,-2.1651,0;-.5,5.1962,0;-5.25,-1.299,0;-2.5,6.9282,0;-6,-2.5981,0;-1,7.7942,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-1.933,5.8122,0;-1.067,6.3122,0;-4.567,-3.2141,0;-5.433,-3.7141,0;-2.433,8.4103,0;-1.567,8.9103,0;-2.067,9.7763,0;-2.933,9.2763,0;-3.884,12.1913,0;-3.384,11.3253,0;-5.116,10.3253,0;-5.616,11.1913,0;-4.75,11.6913,0;-2.7679,12.7583,0;-6.232,9.7583,0;

Duplicates ChEBI186738

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186738.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186738.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186738.sdf

Formula	C₂₅H₃₈O₄
MW	402.57
InChIKey	NHNGEAQTTQPSCX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	29
Number_Rings	0
Number_Bonds	66
Rotat_Bonds	20
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	0
XLogP3	0
XLogP	4.48
logP	5.3607
PSA	66.76
MR	123.054
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.46762
PM7_Total_Energy_ev	-4763.09653
PM7_Electronic_Energy_ev	-43659.10162
PM7_Dipole_Debye	2.95018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.506
PM7_LUMO_Energy_ev	0.832
PM7_COSMO_Area_square_ang	442.81
PM7_COSMO_Volue_cubic_ang	570.99
PM7_Electron_Affinity_ev	-0.832
PM7_Ionization_Energy_ev	9.506
PM7_Energy_Gap_ev	10.338
PM7_Global_Hardness_ev	5.169
PM7_Global_Softness_ev	0.1934610176049526
PM7_Chemical_Potential_ev	-4.337
PM7_Electronigativity_ev	4.337
PM7_Back_Donation_Energy_ev	-1.29225
PM7_Electrophilicity_ev	1.8194591797252853
OPENEYE_Name	[2-hydroxy-1-(hydroxymethyl)ethyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(CO)CO
Canonical_SMILES	CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)OC(CO)CO
InChI	1/C25H38O4/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/h3-4,6-7,9-10,12-13,15-16,18-19,24,26-27H,2,5,8,11,14,17,20-23H2,1H3
InChI_3D	1S/C25H38O4/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/h3-4,6-7,9-10,12-13,15-16,18-19,24,26-27H,2,5,8,11,14,17,20-23H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
AuxInfo	1/0/N:14,20,11,9,18,7,5,16,3,1,15,2,4,17,6,8,19,10,12,21,22,23,24,25,13,27,28,26,29/E:(22,23)(26,27)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s14;s12;s13s21;;;s23s24;d13;s23;s24;s13s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;-1.5,4.3301,0;-3,-1.7321,0;-1,5.1962,0;-5,-1.7321,0;-2,6.9282,0;-5.5,-2.5981,0;-1.5,7.7942,0;-3,10.3923,0;-4.5,-4.3301,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-1.5,6.0622,0;-5,-3.4641,0;-2,8.6603,0;-2.5,9.5263,0;-3.634,11.7583,0;-5.366,10.7583,0;-4.5,11.2583,0;-2.5,11.2583,0;-2.7679,12.2583,0;-6.232,10.2583,0;-4,10.3923,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;0,2.5981,0;-2.75,-.433,0;-2,4.3301,0;-2.75,-2.1651,0;-.5,5.1962,0;-5.25,-1.299,0;-2.5,6.9282,0;-6,-2.5981,0;-1,7.7942,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-1.933,5.8122,0;-1.067,6.3122,0;-4.567,-3.2141,0;-5.433,-3.7141,0;-2.433,8.4103,0;-1.567,8.9103,0;-2.067,9.7763,0;-2.933,9.2763,0;-3.884,12.1913,0;-3.384,11.3253,0;-5.116,10.3253,0;-5.616,11.1913,0;-4.75,11.6913,0;-2.7679,12.7583,0;-6.232,9.7583,0;
Duplicates	ChEBI186738
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186738.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186738.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186738.sdf