CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188661 (102970)

Formula C₁₃H₂₀O₄

MW 240.3

InChIKey LYUUVYQGUMRKOV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 36

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.21

logP 2.2512

PSA 52.6

MR 65.967

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.40076

PM7_Total_Energy_ev -3047.39029

PM7_Electronic_Energy_ev -20745.2937

PM7_Dipole_Debye 3.78689

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.272

PM7_LUMO_Energy_ev 0.778

PM7_COSMO_Area_square_ang 274.71

PM7_COSMO_Volue_cubic_ang 323.42

PM7_Electron_Affinity_ev -0.778

PM7_Ionization_Energy_ev 10.272

PM7_Energy_Gap_ev 11.05

PM7_Global_Hardness_ev 5.525

PM7_Global_Softness_ev 0.18099547511312217

PM7_Chemical_Potential_ev -4.747

PM7_Electronigativity_ev 4.747

PM7_Back_Donation_Energy_ev -1.38125

PM7_Electrophilicity_ev 2.0392768325791857

OPENEYE_Name diethyl 2,2-diallylpropanedioate

SMILES C=CCC(C(=O)OCC)(C(=O)OCC)CC=C

Canonical_SMILES CCOC(=O)C(C(=O)OCC)(CC=C)CC=C

InChI 1/C13H20O4/c1-5-9-13(10-6-2,11(14)16-7-3)12(15)17-8-4/h5-6H,1-2,7-10H2,3-4H3

InChI_3D 1S/C13H20O4/c1-5-9-13(10-6-2,11(14)16-7-3)12(15)17-8-4/h5-6H,1-2,7-10H2,3-4H3

AuxInfo 1/0/N:1,2,7,8,3,4,11,12,9,10,5,6,13,14,15,16,17/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/rA:37nCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s3;s4;s7;s8;s5s6s9s10;d5;d6;s5s11;s6s12;s1;s1;s2;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;4,3.4641,0;1,0,0;3,3.4641,0;1.134,2.2321,0;2.866,1.2321,0;-.5981,4.2321,0;4.5981,-.7679,0;1.5,.866,0;2.5,2.5981,0;.2679,3.7321,0;3.7321,-.2679,0;2,1.7321,0;.2679,1.7321,0;3.7321,1.7321,0;1.134,3.2321,0;2.866,.2321,0;-.25,-.433,0;-.25,.433,0;4.25,3.8971,0;4.25,3.0311,0;1.25,-.433,0;2.75,3.8971,0;-.8481,3.799,0;-.3481,4.6651,0;-1.0311,4.4821,0;4.3481,-1.201,0;4.8481,-.3349,0;5.0311,-1.0179,0;1.933,.616,0;1.067,1.116,0;2.067,2.8481,0;2.933,2.3481,0;.5179,4.1651,0;.0179,3.299,0;3.9821,.1651,0;3.4821,-.701,0;

Duplicates ChEBI188661

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188661.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188661.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188661.sdf

Formula	C₁₃H₂₀O₄
MW	240.3
InChIKey	LYUUVYQGUMRKOV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	36
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.21
logP	2.2512
PSA	52.6
MR	65.967
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.40076
PM7_Total_Energy_ev	-3047.39029
PM7_Electronic_Energy_ev	-20745.2937
PM7_Dipole_Debye	3.78689
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.272
PM7_LUMO_Energy_ev	0.778
PM7_COSMO_Area_square_ang	274.71
PM7_COSMO_Volue_cubic_ang	323.42
PM7_Electron_Affinity_ev	-0.778
PM7_Ionization_Energy_ev	10.272
PM7_Energy_Gap_ev	11.05
PM7_Global_Hardness_ev	5.525
PM7_Global_Softness_ev	0.18099547511312217
PM7_Chemical_Potential_ev	-4.747
PM7_Electronigativity_ev	4.747
PM7_Back_Donation_Energy_ev	-1.38125
PM7_Electrophilicity_ev	2.0392768325791857
OPENEYE_Name	diethyl 2,2-diallylpropanedioate
SMILES	C=CCC(C(=O)OCC)(C(=O)OCC)CC=C
Canonical_SMILES	CCOC(=O)C(C(=O)OCC)(CC=C)CC=C
InChI	1/C13H20O4/c1-5-9-13(10-6-2,11(14)16-7-3)12(15)17-8-4/h5-6H,1-2,7-10H2,3-4H3
InChI_3D	1S/C13H20O4/c1-5-9-13(10-6-2,11(14)16-7-3)12(15)17-8-4/h5-6H,1-2,7-10H2,3-4H3
AuxInfo	1/0/N:1,2,7,8,3,4,11,12,9,10,5,6,13,14,15,16,17/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/rA:37nCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s3;s4;s7;s8;s5s6s9s10;d5;d6;s5s11;s6s12;s1;s1;s2;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;4,3.4641,0;1,0,0;3,3.4641,0;1.134,2.2321,0;2.866,1.2321,0;-.5981,4.2321,0;4.5981,-.7679,0;1.5,.866,0;2.5,2.5981,0;.2679,3.7321,0;3.7321,-.2679,0;2,1.7321,0;.2679,1.7321,0;3.7321,1.7321,0;1.134,3.2321,0;2.866,.2321,0;-.25,-.433,0;-.25,.433,0;4.25,3.8971,0;4.25,3.0311,0;1.25,-.433,0;2.75,3.8971,0;-.8481,3.799,0;-.3481,4.6651,0;-1.0311,4.4821,0;4.3481,-1.201,0;4.8481,-.3349,0;5.0311,-1.0179,0;1.933,.616,0;1.067,1.116,0;2.067,2.8481,0;2.933,2.3481,0;.5179,4.1651,0;.0179,3.299,0;3.9821,.1651,0;3.4821,-.701,0;
Duplicates	ChEBI188661
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188661.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188661.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188661.sdf