CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185568 (100185)

Formula C₆₅H₉₈O₆

MW 975.49

InChIKey XTSIRSMGWJZXCI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 169

Number_Heavy_Atoms 71

Number_Rings 0

Number_Bonds 168

Rotat_Bonds 50

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 17.01

logP 18.7539

PSA 78.9

MR 311.788

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -235.23789

PM7_Total_Energy_ev -11076.23108

PM7_Electronic_Energy_ev -182374.61937

PM7_Dipole_Debye 4.19201

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.401

PM7_LUMO_Energy_ev 0.79

PM7_COSMO_Area_square_ang 862.34

PM7_COSMO_Volue_cubic_ang 1466.77

PM7_Electron_Affinity_ev -0.79

PM7_Ionization_Energy_ev 9.401

PM7_Energy_Gap_ev 10.191

PM7_Global_Hardness_ev 5.0955

PM7_Global_Softness_ev 0.19625159454420568

PM7_Chemical_Potential_ev -4.3055

PM7_Electronigativity_ev 4.3055

PM7_Back_Donation_Energy_ev -1.273875

PM7_Electrophilicity_ev 1.8189903100775193

OPENEYE_Name [(2~{S})-2-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(8~{Z},11~{Z},14~{Z},17~{Z})-icosa-8,11,14,17-tetraenoyl]oxy-propyl] (7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-7,10,13,16,19-pentaenoate

SMILES C(=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC)COC(=O)CCCCCCC=CCC=CCC=CCC=CCC)CC=CCC=CCC

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

InChI 1/C65H98O6/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/h7-12,16-21,25-30,32,35-36,38-41,43,47,50,62H,4-6,13-15,22-24,31,33-34,37,42,44-46,48-49,51-61H2,1-3H3

InChI_3D 1S/C65H98O6/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/h7-12,16-21,25-30,32,35-36,38-41,43,47,50,62H,4-6,13-15,22-24,31,33-34,37,42,44-46,48-49,51-61H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,35-32-,39-36-,41-38-,43-40-,50-47-/t62-/m0/s1

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Duplicates ChEBI185568

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185568.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185568.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185568.sdf

Formula	C₆₅H₉₈O₆
MW	975.49
InChIKey	XTSIRSMGWJZXCI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	169
Number_Heavy_Atoms	71
Number_Rings	0
Number_Bonds	168
Rotat_Bonds	50
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	17.01
logP	18.7539
PSA	78.9
MR	311.788
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-235.23789
PM7_Total_Energy_ev	-11076.23108
PM7_Electronic_Energy_ev	-182374.61937
PM7_Dipole_Debye	4.19201
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.401
PM7_LUMO_Energy_ev	0.79
PM7_COSMO_Area_square_ang	862.34
PM7_COSMO_Volue_cubic_ang	1466.77
PM7_Electron_Affinity_ev	-0.79
PM7_Ionization_Energy_ev	9.401
PM7_Energy_Gap_ev	10.191
PM7_Global_Hardness_ev	5.0955
PM7_Global_Softness_ev	0.19625159454420568
PM7_Chemical_Potential_ev	-4.3055
PM7_Electronigativity_ev	4.3055
PM7_Back_Donation_Energy_ev	-1.273875
PM7_Electrophilicity_ev	1.8189903100775193
OPENEYE_Name	[(2~{S})-2-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(8~{Z},11~{Z},14~{Z},17~{Z})-icosa-8,11,14,17-tetraenoyl]oxy-propyl] (7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-7,10,13,16,19-pentaenoate
SMILES	C(=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC)COC(=O)CCCCCCC=CCC=CCC=CCC=CCC)CC=CCC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=CC/C=CC/C=CCCCC(=O)O[C@@H](COC(=O)CCCCCC/C=CC/C=CC/C=CC/C=CCC)COC(=O)CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C65H98O6/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/h7-12,16-21,25-30,32,35-36,38-41,43,47,50,62H,4-6,13-15,22-24,31,33-34,37,42,44-46,48-49,51-61H2,1-3H3
InChI_3D	1S/C65H98O6/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/h7-12,16-21,25-30,32,35-36,38-41,43,47,50,62H,4-6,13-15,22-24,31,33-34,37,42,44-46,48-49,51-61H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,35-32-,39-36-,41-38-,43-40-,50-47-/t62-/m0/s1
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Duplicates	ChEBI185568
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185568.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185568.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185568.sdf