CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185397 (100030)

Formula C₆₅H₁₀₆O₆

MW 983.55

InChIKey IJHVGPWBIKZONW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 177

Number_Heavy_Atoms 71

Number_Rings 0

Number_Bonds 176

Rotat_Bonds 54

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 19.63

logP 19.6499

PSA 78.9

MR 313.684

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -326.74881

PM7_Total_Energy_ev -11187.20857

PM7_Electronic_Energy_ev -179424.02742

PM7_Dipole_Debye 3.05093

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.579

PM7_LUMO_Energy_ev 0.794

PM7_COSMO_Area_square_ang 979.52

PM7_COSMO_Volue_cubic_ang 1479.17

PM7_Electron_Affinity_ev -0.794

PM7_Ionization_Energy_ev 9.579

PM7_Energy_Gap_ev 10.373

PM7_Global_Hardness_ev 5.1865

PM7_Global_Softness_ev 0.19280825219319386

PM7_Chemical_Potential_ev -4.3925

PM7_Electronigativity_ev 4.3925

PM7_Back_Donation_Energy_ev -1.296625

PM7_Electrophilicity_ev 1.8600266316398342

OPENEYE_Name [(2~{R})-3-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-2-[(~{Z})-icos-11-enoyl]oxy-propyl] (7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-7,10,13,16,19-pentaenoate

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

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

InChI 1/C65H106O6/c1-4-7-10-13-16-19-22-25-28-31-32-35-37-40-43-46-49-52-55-58-64(67)70-61-62(71-65(68)59-56-53-50-47-44-41-38-34-30-27-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-30,32,35-36,39-40,43,45,48,62H,4-6,8-9,11-15,18,21-24,31,33-34,37-38,41-42,44,46-47,49-61H2,1-3H3

InChI_3D 1S/C65H106O6/c1-4-7-10-13-16-19-22-25-28-31-32-35-37-40-43-46-49-52-55-58-64(67)70-61-62(71-65(68)59-56-53-50-47-44-41-38-34-30-27-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-30,32,35-36,39-40,43,45,48,62H,4-6,8-9,11-15,18,21-24,31,33-34,37-38,41-42,44,46-47,49-61H2,1-3H3/b10-7-,19-16-,20-17-,28-25-,29-26-,30-27-,35-32-,39-36-,43-40-,48-45-/t62-/m0/s1

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Duplicates ChEBI185397

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185397.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185397.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185397.sdf

Formula	C₆₅H₁₀₆O₆
MW	983.55
InChIKey	IJHVGPWBIKZONW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	177
Number_Heavy_Atoms	71
Number_Rings	0
Number_Bonds	176
Rotat_Bonds	54
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	19.63
logP	19.6499
PSA	78.9
MR	313.684
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-326.74881
PM7_Total_Energy_ev	-11187.20857
PM7_Electronic_Energy_ev	-179424.02742
PM7_Dipole_Debye	3.05093
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.579
PM7_LUMO_Energy_ev	0.794
PM7_COSMO_Area_square_ang	979.52
PM7_COSMO_Volue_cubic_ang	1479.17
PM7_Electron_Affinity_ev	-0.794
PM7_Ionization_Energy_ev	9.579
PM7_Energy_Gap_ev	10.373
PM7_Global_Hardness_ev	5.1865
PM7_Global_Softness_ev	0.19280825219319386
PM7_Chemical_Potential_ev	-4.3925
PM7_Electronigativity_ev	4.3925
PM7_Back_Donation_Energy_ev	-1.296625
PM7_Electrophilicity_ev	1.8600266316398342
OPENEYE_Name	[(2~{R})-3-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-2-[(~{Z})-icos-11-enoyl]oxy-propyl] (7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-7,10,13,16,19-pentaenoate
SMILES	C(=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC)CC=CCC=CCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCCCC(=O)O[C@@H](COC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC)COC(=O)CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C65H106O6/c1-4-7-10-13-16-19-22-25-28-31-32-35-37-40-43-46-49-52-55-58-64(67)70-61-62(71-65(68)59-56-53-50-47-44-41-38-34-30-27-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-30,32,35-36,39-40,43,45,48,62H,4-6,8-9,11-15,18,21-24,31,33-34,37-38,41-42,44,46-47,49-61H2,1-3H3
InChI_3D	1S/C65H106O6/c1-4-7-10-13-16-19-22-25-28-31-32-35-37-40-43-46-49-52-55-58-64(67)70-61-62(71-65(68)59-56-53-50-47-44-41-38-34-30-27-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-30,32,35-36,39-40,43,45,48,62H,4-6,8-9,11-15,18,21-24,31,33-34,37-38,41-42,44,46-47,49-61H2,1-3H3/b10-7-,19-16-,20-17-,28-25-,29-26-,30-27-,35-32-,39-36-,43-40-,48-45-/t62-/m0/s1
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Duplicates	ChEBI185397
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185397.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185397.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185397.sdf