CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34698 (11178)

Formula C₁₂H₁₄O₄

MW 222.24

InChIKey FLKPEMZONWLCSK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 6

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 2.25

logP 2.04

PSA 52.6

MR 58.615

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.67365

PM7_Total_Energy_ev -2844.26983

PM7_Electronic_Energy_ev -17649.35138

PM7_Dipole_Debye 0.12558

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.29

PM7_LUMO_Energy_ev -0.843

PM7_COSMO_Area_square_ang 247.08

PM7_COSMO_Volue_cubic_ang 272.62

PM7_Electron_Affinity_ev 0.843

PM7_Ionization_Energy_ev 10.29

PM7_Energy_Gap_ev 9.447

PM7_Global_Hardness_ev 4.7235

PM7_Global_Softness_ev 0.2117074203450831

PM7_Chemical_Potential_ev -5.5665

PM7_Electronigativity_ev 5.5665

PM7_Back_Donation_Energy_ev -1.180875

PM7_Electrophilicity_ev 3.2799748332804066

OPENEYE_Name diethyl benzene-1,2-dicarboxylate

SMILES c1ccc(c(c1)C(=O)OCC)C(=O)OCC

Canonical_SMILES CCOC(=O)c1ccccc1C(=O)OCC

InChI 1/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3

InChI_3D 1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3

AuxInfo 1/0/N:9,10,11,12,1,2,3,4,5,6,7,8,13,14,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:30nCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;;;s9;s10;d7;d8;s7s11;s8s12;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,3.0104,0;3.4729,3.995,0;-.866,5.5104,0;2.6054,3.4976,0;-.866,4.5104,0;2.5995,1.4976,0;.866,3.5104,0;1.7379,3.0001,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.2242,4.4288,0;3.7217,3.5613,0;3.9067,4.2437,0;-1.366,5.5104,0;-.366,5.5104,0;-.866,6.0104,0;2.8542,3.0638,0;2.3567,3.9313,0;-.366,4.5104,0;-1.366,4.5104,0;

Duplicates ChEBI34698

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34698.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34698.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34698.sdf

Formula	C₁₂H₁₄O₄
MW	222.24
InChIKey	FLKPEMZONWLCSK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	6
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	2.25
logP	2.04
PSA	52.6
MR	58.615
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.67365
PM7_Total_Energy_ev	-2844.26983
PM7_Electronic_Energy_ev	-17649.35138
PM7_Dipole_Debye	0.12558
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.29
PM7_LUMO_Energy_ev	-0.843
PM7_COSMO_Area_square_ang	247.08
PM7_COSMO_Volue_cubic_ang	272.62
PM7_Electron_Affinity_ev	0.843
PM7_Ionization_Energy_ev	10.29
PM7_Energy_Gap_ev	9.447
PM7_Global_Hardness_ev	4.7235
PM7_Global_Softness_ev	0.2117074203450831
PM7_Chemical_Potential_ev	-5.5665
PM7_Electronigativity_ev	5.5665
PM7_Back_Donation_Energy_ev	-1.180875
PM7_Electrophilicity_ev	3.2799748332804066
OPENEYE_Name	diethyl benzene-1,2-dicarboxylate
SMILES	c1ccc(c(c1)C(=O)OCC)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1ccccc1C(=O)OCC
InChI	1/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3
InChI_3D	1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3
AuxInfo	1/0/N:9,10,11,12,1,2,3,4,5,6,7,8,13,14,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:30nCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;;;s9;s10;d7;d8;s7s11;s8s12;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,3.0104,0;3.4729,3.995,0;-.866,5.5104,0;2.6054,3.4976,0;-.866,4.5104,0;2.5995,1.4976,0;.866,3.5104,0;1.7379,3.0001,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.2242,4.4288,0;3.7217,3.5613,0;3.9067,4.2437,0;-1.366,5.5104,0;-.366,5.5104,0;-.866,6.0104,0;2.8542,3.0638,0;2.3567,3.9313,0;-.366,4.5104,0;-1.366,4.5104,0;
Duplicates	ChEBI34698
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34698.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34698.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34698.sdf