CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180869 (96650)

Formula C₆₅H₁₀₀O₆

MW 977.5

InChIKey CJLFAMUPGLSRFA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 171

Number_Heavy_Atoms 71

Number_Rings 0

Number_Bonds 170

Rotat_Bonds 51

Unbranched_Chain 21

Chiral_Centers 0

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 17.67

logP 18.9779

PSA 78.9

MR 312.262

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -260.98404

PM7_Total_Energy_ev -11104.02022

PM7_Electronic_Energy_ev -182810.86639

PM7_Dipole_Debye 2.50895

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.396

PM7_LUMO_Energy_ev 0.739

PM7_COSMO_Area_square_ang 865.42

PM7_COSMO_Volue_cubic_ang 1485.57

PM7_Electron_Affinity_ev -0.739

PM7_Ionization_Energy_ev 9.396

PM7_Energy_Gap_ev 10.135

PM7_Global_Hardness_ev 5.0675

PM7_Global_Softness_ev 0.1973359644795264

PM7_Chemical_Potential_ev -4.3285

PM7_Electronigativity_ev 4.3285

PM7_Back_Donation_Energy_ev -1.266875

PM7_Electrophilicity_ev 1.8486346571287617

OPENEYE_Name [3-[(7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]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)CCCCCC=CCC=CCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCC=CCC=CCC)CC=CCC=CCC

Canonical_SMILES CC/C=CC/C=CC/C=CCCCCCCCC(=O)O[C@H](COC(=O)CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCC)COC(=O)CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCC

InChI 1/C65H100O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-39-42-45-48-51-54-57-63(66)69-60-62(71-65(68)59-56-53-50-47-44-41-36-27-24-21-18-15-12-9-6-3)61-70-64(67)58-55-52-49-46-43-40-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-29,32-36,39-40,42-43,62H,4-6,13-15,22-24,30-31,37-38,41,44-61H2,1-3H3

InChI_3D 1S/C65H100O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-39-42-45-48-51-54-57-63(66)69-60-62(71-65(68)59-56-53-50-47-44-41-36-27-24-21-18-15-12-9-6-3)61-70-64(67)58-55-52-49-46-43-40-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-29,32-36,39-40,42-43,62H,4-6,13-15,22-24,30-31,37-38,41,44-61H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,34-32-,35-33-,36-27-,42-39-,43-40-

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Duplicates ChEBI180869

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180869.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180869.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180869.sdf

Formula	C₆₅H₁₀₀O₆
MW	977.5
InChIKey	CJLFAMUPGLSRFA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	171
Number_Heavy_Atoms	71
Number_Rings	0
Number_Bonds	170
Rotat_Bonds	51
Unbranched_Chain	21
Chiral_Centers	0
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	17.67
logP	18.9779
PSA	78.9
MR	312.262
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-260.98404
PM7_Total_Energy_ev	-11104.02022
PM7_Electronic_Energy_ev	-182810.86639
PM7_Dipole_Debye	2.50895
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.396
PM7_LUMO_Energy_ev	0.739
PM7_COSMO_Area_square_ang	865.42
PM7_COSMO_Volue_cubic_ang	1485.57
PM7_Electron_Affinity_ev	-0.739
PM7_Ionization_Energy_ev	9.396
PM7_Energy_Gap_ev	10.135
PM7_Global_Hardness_ev	5.0675
PM7_Global_Softness_ev	0.1973359644795264
PM7_Chemical_Potential_ev	-4.3285
PM7_Electronigativity_ev	4.3285
PM7_Back_Donation_Energy_ev	-1.266875
PM7_Electrophilicity_ev	1.8486346571287617
OPENEYE_Name	[3-[(7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]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)CCCCCC=CCC=CCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCC=CCC=CCC)CC=CCC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=CCCCCCCCC(=O)O[C@H](COC(=O)CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCC)COC(=O)CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C65H100O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-39-42-45-48-51-54-57-63(66)69-60-62(71-65(68)59-56-53-50-47-44-41-36-27-24-21-18-15-12-9-6-3)61-70-64(67)58-55-52-49-46-43-40-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-29,32-36,39-40,42-43,62H,4-6,13-15,22-24,30-31,37-38,41,44-61H2,1-3H3
InChI_3D	1S/C65H100O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-39-42-45-48-51-54-57-63(66)69-60-62(71-65(68)59-56-53-50-47-44-41-36-27-24-21-18-15-12-9-6-3)61-70-64(67)58-55-52-49-46-43-40-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-29,32-36,39-40,42-43,62H,4-6,13-15,22-24,30-31,37-38,41,44-61H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,34-32-,35-33-,36-27-,42-39-,43-40-
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Duplicates	ChEBI180869
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180869.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180869.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180869.sdf