CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04682 (5001)

Formula C₇₄H₁₄₂O₃₁

MW 1527.92

InChIKey WEGJDERSZWOWIB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 247

Number_Heavy_Atoms 105

Number_Rings 1

Number_Bonds 247

Rotat_Bonds 94

Unbranched_Chain 91

Chiral_Centers 0

ONatoms 31

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 30

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 31

Lipinski_Violations 2

XLogP3 0

XLogP 3.46

logP 4.2529

PSA 297.13

MR 387.412

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1227.86059

PM7_Total_Energy_ev -20150.45177

PM7_Electronic_Energy_ev -392823.98133

PM7_Dipole_Debye 2.73444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.536

PM7_LUMO_Energy_ev 0.491

PM7_COSMO_Area_square_ang 1176.56

PM7_COSMO_Volue_cubic_ang 2172.52

PM7_Electron_Affinity_ev -0.491

PM7_Ionization_Energy_ev 8.536

PM7_Energy_Gap_ev 9.027

PM7_Global_Hardness_ev 4.5135

PM7_Global_Softness_ev 0.2215575495735017

PM7_Chemical_Potential_ev -4.0225

PM7_Electronigativity_ev 4.0225

PM7_Back_Donation_Energy_ev -1.128375

PM7_Electrophilicity_ev 1.7924566578043646

OPENEYE_Name 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol

SMILES c1cc(ccc1C(C)(C)CC(C)(C)C)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

Canonical_SMILES OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc1ccc(cc1)C(CC(C)(C)C)(C)C

InChI 1/C74H142O31/c1-73(2,3)70-74(4,5)71-6-8-72(9-7-71)105-69-68-104-67-66-103-65-64-102-63-62-101-61-60-100-59-58-99-57-56-98-55-54-97-53-52-96-51-50-95-49-48-94-47-46-93-45-44-92-43-42-91-41-40-90-39-38-89-37-36-88-35-34-87-33-32-86-31-30-85-29-28-84-27-26-83-25-24-82-23-22-81-21-20-80-19-18-79-17-16-78-15-14-77-13-12-76-11-10-75/h6-9,75H,10-70H2,1-5H3

InChI_3D 1S/C74H142O31/c1-73(2,3)70-74(4,5)71-6-8-72(9-7-71)105-69-68-104-67-66-103-65-64-102-63-62-101-61-60-100-59-58-99-57-56-98-55-54-97-53-52-96-51-50-95-49-48-94-47-46-93-45-44-92-43-42-91-41-40-90-39-38-89-37-36-88-35-34-87-33-32-86-31-30-85-29-28-84-27-26-83-25-24-82-23-22-81-21-20-80-19-18-79-17-16-78-15-14-77-13-12-76-11-10-75/h6-9,75H,10-70H2,1-5H3

AuxInfo 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Duplicates DB04682

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04682.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04682.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04682.sdf

Formula	C₇₄H₁₄₂O₃₁
MW	1527.92
InChIKey	WEGJDERSZWOWIB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	247
Number_Heavy_Atoms	105
Number_Rings	1
Number_Bonds	247
Rotat_Bonds	94
Unbranched_Chain	91
Chiral_Centers	0
ONatoms	31
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	30
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	31
Lipinski_Violations	2
XLogP3	0
XLogP	3.46
logP	4.2529
PSA	297.13
MR	387.412
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1227.86059
PM7_Total_Energy_ev	-20150.45177
PM7_Electronic_Energy_ev	-392823.98133
PM7_Dipole_Debye	2.73444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.536
PM7_LUMO_Energy_ev	0.491
PM7_COSMO_Area_square_ang	1176.56
PM7_COSMO_Volue_cubic_ang	2172.52
PM7_Electron_Affinity_ev	-0.491
PM7_Ionization_Energy_ev	8.536
PM7_Energy_Gap_ev	9.027
PM7_Global_Hardness_ev	4.5135
PM7_Global_Softness_ev	0.2215575495735017
PM7_Chemical_Potential_ev	-4.0225
PM7_Electronigativity_ev	4.0225
PM7_Back_Donation_Energy_ev	-1.128375
PM7_Electrophilicity_ev	1.7924566578043646
OPENEYE_Name	2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
SMILES	c1cc(ccc1C(C)(C)CC(C)(C)C)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
Canonical_SMILES	OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc1ccc(cc1)C(CC(C)(C)C)(C)C
InChI	1/C74H142O31/c1-73(2,3)70-74(4,5)71-6-8-72(9-7-71)105-69-68-104-67-66-103-65-64-102-63-62-101-61-60-100-59-58-99-57-56-98-55-54-97-53-52-96-51-50-95-49-48-94-47-46-93-45-44-92-43-42-91-41-40-90-39-38-89-37-36-88-35-34-87-33-32-86-31-30-85-29-28-84-27-26-83-25-24-82-23-22-81-21-20-80-19-18-79-17-16-78-15-14-77-13-12-76-11-10-75/h6-9,75H,10-70H2,1-5H3
InChI_3D	1S/C74H142O31/c1-73(2,3)70-74(4,5)71-6-8-72(9-7-71)105-69-68-104-67-66-103-65-64-102-63-62-101-61-60-100-59-58-99-57-56-98-55-54-97-53-52-96-51-50-95-49-48-94-47-46-93-45-44-92-43-42-91-41-40-90-39-38-89-37-36-88-35-34-87-33-32-86-31-30-85-29-28-84-27-26-83-25-24-82-23-22-81-21-20-80-19-18-79-17-16-78-15-14-77-13-12-76-11-10-75/h6-9,75H,10-70H2,1-5H3
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Duplicates	DB04682
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04682.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04682.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04682.sdf