CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186867 (101354)

Formula C₂₇H₄₈O₂

MW 404.67

InChIKey DISUUZKGYKJRIF-LBOYIXSDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 29

Number_Rings 0

Number_Bonds 76

Rotat_Bonds 23

Unbranched_Chain 26

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 8.43

logP 9.1714

PSA 37.3

MR 132.253

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.54692

PM7_Total_Energy_ev -4556.44168

PM7_Electronic_Energy_ev -46250.69532

PM7_Dipole_Debye 1.84374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.485

PM7_LUMO_Energy_ev 0.799

PM7_COSMO_Area_square_ang 449.59

PM7_COSMO_Volue_cubic_ang 623.71

PM7_Electron_Affinity_ev -0.799

PM7_Ionization_Energy_ev 9.485

PM7_Energy_Gap_ev 10.284

PM7_Global_Hardness_ev 5.142

PM7_Global_Softness_ev 0.19447685725398678

PM7_Chemical_Potential_ev -4.343

PM7_Electronigativity_ev 4.343

PM7_Back_Donation_Energy_ev -1.2855

PM7_Electrophilicity_ev 1.8340771100739013

OPENEYE_Name (5~{Z},9~{Z},20~{Z})-heptacosa-5,9,20-trienoic acid

SMILES C(=CCCCC(=O)O)CCC=CCCCCCCCCCC=CCCCCCC

Canonical_SMILES CCCCCC/C=CCCCCCCCCC/C=CCC/C=CCCCC(=O)O

InChI 1/C27H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28)29/h7-8,18-19,22-23H,2-6,9-17,20-21,24-26H2,1H3,(H,28,29)/f/h28H

InChI_3D 1S/C27H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28)29/h7-8,18-19,22-23H,2-6,9-17,20-21,24-26H2,1H3,(H,28,29)/b8-7-,19-18-,23-22-

AuxInfo 1/1/N:8,16,21,23,19,13,5,6,14,20,24,26,27,25,22,18,12,4,2,10,9,1,3,11,17,15,7,28,29/E:(28,29)/F:8,16,21,23,19,13,5,6,14,20,24,26,27,25,22,18,12,4,2,10,9,1,3,11,17,15,7,29,28/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;s1;s2s9;s3;s4;s5;s6;s7;s8;s11s15;s12;s13;s14;s16;s18;s19s21;s20;s22;s24;s25s26;d7;s7;s1;s2;s3;s4;s5;s6;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;s29;/rC:;-1.5,2.5981,0;-.5,-.866,0;-1,3.4641,0;9.5,4.3301,0;9,3.4641,0;1.5,-4.3301,0;15.5,4.3301,0;-.5,.866,0;-1,1.7321,0;0,-1.7321,0;0,3.4641,0;10.5,4.3301,0;8,3.4641,0;1,-3.4641,0;14.5,4.3301,0;.5,-2.5981,0;1,3.4641,0;11.5,4.3301,0;7,3.4641,0;13.5,4.3301,0;2,3.4641,0;12.5,4.3301,0;6,3.4641,0;3,3.4641,0;5,3.4641,0;4,3.4641,0;1,-5.1962,0;2.5,-4.3301,0;.5,0,0;-2,2.5981,0;-1,-.866,0;-1.25,3.8971,0;9.25,4.7631,0;9.25,3.0311,0;15.5,3.8301,0;15.5,4.8301,0;16,4.3301,0;-.933,.616,0;-.067,1.116,0;-.567,1.9821,0;-1.433,1.4821,0;.433,-1.4821,0;-.433,-1.9821,0;0,2.9641,0;0,3.9641,0;10.5,3.8301,0;10.5,4.8301,0;8,3.9641,0;8,2.9641,0;.567,-3.7141,0;1.433,-3.2141,0;14.5,4.8301,0;14.5,3.8301,0;.933,-2.3481,0;.067,-2.8481,0;1,2.9641,0;1,3.9641,0;11.5,3.8301,0;11.5,4.8301,0;7,3.9641,0;7,2.9641,0;13.5,4.8301,0;13.5,3.8301,0;2,2.9641,0;2,3.9641,0;12.5,3.8301,0;12.5,4.8301,0;6,3.9641,0;6,2.9641,0;3,2.9641,0;3,3.9641,0;5,3.9641,0;5,2.9641,0;4,2.9641,0;4,3.9641,0;2.75,-4.7631,0;

Duplicates ChEBI186867

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186867.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186867.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186867.sdf

Formula	C₂₇H₄₈O₂
MW	404.67
InChIKey	DISUUZKGYKJRIF-LBOYIXSDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	29
Number_Rings	0
Number_Bonds	76
Rotat_Bonds	23
Unbranched_Chain	26
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	8.43
logP	9.1714
PSA	37.3
MR	132.253
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.54692
PM7_Total_Energy_ev	-4556.44168
PM7_Electronic_Energy_ev	-46250.69532
PM7_Dipole_Debye	1.84374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.485
PM7_LUMO_Energy_ev	0.799
PM7_COSMO_Area_square_ang	449.59
PM7_COSMO_Volue_cubic_ang	623.71
PM7_Electron_Affinity_ev	-0.799
PM7_Ionization_Energy_ev	9.485
PM7_Energy_Gap_ev	10.284
PM7_Global_Hardness_ev	5.142
PM7_Global_Softness_ev	0.19447685725398678
PM7_Chemical_Potential_ev	-4.343
PM7_Electronigativity_ev	4.343
PM7_Back_Donation_Energy_ev	-1.2855
PM7_Electrophilicity_ev	1.8340771100739013
OPENEYE_Name	(5~{Z},9~{Z},20~{Z})-heptacosa-5,9,20-trienoic acid
SMILES	C(=CCCCC(=O)O)CCC=CCCCCCCCCCC=CCCCCCC
Canonical_SMILES	CCCCCC/C=CCCCCCCCCC/C=CCC/C=CCCCC(=O)O
InChI	1/C27H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28)29/h7-8,18-19,22-23H,2-6,9-17,20-21,24-26H2,1H3,(H,28,29)/f/h28H
InChI_3D	1S/C27H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28)29/h7-8,18-19,22-23H,2-6,9-17,20-21,24-26H2,1H3,(H,28,29)/b8-7-,19-18-,23-22-
AuxInfo	1/1/N:8,16,21,23,19,13,5,6,14,20,24,26,27,25,22,18,12,4,2,10,9,1,3,11,17,15,7,28,29/E:(28,29)/F:8,16,21,23,19,13,5,6,14,20,24,26,27,25,22,18,12,4,2,10,9,1,3,11,17,15,7,29,28/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;s1;s2s9;s3;s4;s5;s6;s7;s8;s11s15;s12;s13;s14;s16;s18;s19s21;s20;s22;s24;s25s26;d7;s7;s1;s2;s3;s4;s5;s6;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;s29;/rC:;-1.5,2.5981,0;-.5,-.866,0;-1,3.4641,0;9.5,4.3301,0;9,3.4641,0;1.5,-4.3301,0;15.5,4.3301,0;-.5,.866,0;-1,1.7321,0;0,-1.7321,0;0,3.4641,0;10.5,4.3301,0;8,3.4641,0;1,-3.4641,0;14.5,4.3301,0;.5,-2.5981,0;1,3.4641,0;11.5,4.3301,0;7,3.4641,0;13.5,4.3301,0;2,3.4641,0;12.5,4.3301,0;6,3.4641,0;3,3.4641,0;5,3.4641,0;4,3.4641,0;1,-5.1962,0;2.5,-4.3301,0;.5,0,0;-2,2.5981,0;-1,-.866,0;-1.25,3.8971,0;9.25,4.7631,0;9.25,3.0311,0;15.5,3.8301,0;15.5,4.8301,0;16,4.3301,0;-.933,.616,0;-.067,1.116,0;-.567,1.9821,0;-1.433,1.4821,0;.433,-1.4821,0;-.433,-1.9821,0;0,2.9641,0;0,3.9641,0;10.5,3.8301,0;10.5,4.8301,0;8,3.9641,0;8,2.9641,0;.567,-3.7141,0;1.433,-3.2141,0;14.5,4.8301,0;14.5,3.8301,0;.933,-2.3481,0;.067,-2.8481,0;1,2.9641,0;1,3.9641,0;11.5,3.8301,0;11.5,4.8301,0;7,3.9641,0;7,2.9641,0;13.5,4.8301,0;13.5,3.8301,0;2,2.9641,0;2,3.9641,0;12.5,3.8301,0;12.5,4.8301,0;6,3.9641,0;6,2.9641,0;3,2.9641,0;3,3.9641,0;5,3.9641,0;5,2.9641,0;4,2.9641,0;4,3.9641,0;2.75,-4.7631,0;
Duplicates	ChEBI186867
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186867.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186867.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186867.sdf