CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194206 (107489)

Formula C₁₁H₂₀O₄

MW 216.28

InChIKey DRUKNYVQGHETPO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 10

Unbranched_Chain 7

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 2.24

logP 2.0631

PSA 52.6

MR 57.561

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.6519

PM7_Total_Energy_ev -2803.52069

PM7_Electronic_Energy_ev -15690.45608

PM7_Dipole_Debye 3.4884

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.769

PM7_LUMO_Energy_ev 0.982

PM7_COSMO_Area_square_ang 285.55

PM7_COSMO_Volue_cubic_ang 286.12

PM7_Electron_Affinity_ev -0.982

PM7_Ionization_Energy_ev 10.769

PM7_Energy_Gap_ev 11.751

PM7_Global_Hardness_ev 5.8755

PM7_Global_Softness_ev 0.17019828099736192

PM7_Chemical_Potential_ev -4.8935

PM7_Electronigativity_ev 4.8935

PM7_Back_Donation_Energy_ev -1.468875

PM7_Electrophilicity_ev 2.03781314356225

OPENEYE_Name dimethyl nonanedioate

SMILES C(=O)(CCCCCCCC(=O)OC)OC

Canonical_SMILES COC(=O)CCCCCCCC(=O)OC

InChI 1/C11H20O4/c1-14-10(12)8-6-4-3-5-7-9-11(13)15-2/h3-9H2,1-2H3

InChI_3D 1S/C11H20O4/c1-14-10(12)8-6-4-3-5-7-9-11(13)15-2/h3-9H2,1-2H3

AuxInfo 1/0/N:3,4,11,9,10,7,8,5,6,1,2,12,13,14,15/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:35nCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s7;s8;s9s10;d1;d2;s1s3;s2s4;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;-4,-6.9282,0;0,1.7321,0;-4,-8.6603,0;-.5,-.866,0;-3.5,-6.0622,0;-1,-1.7321,0;-3,-5.1962,0;-1.5,-2.5981,0;-2.5,-4.3301,0;-2,-3.4641,0;1,0,0;-5,-6.9282,0;-.5,.866,0;-3.5,-7.7942,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-3.567,-8.9103,0;-4.433,-8.4103,0;-4.25,-9.0933,0;-.067,-1.116,0;-.933,-.616,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-1.567,-3.7141,0;-2.433,-3.2141,0;

Duplicates ChEBI194206

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194206.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194206.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194206.sdf

Formula	C₁₁H₂₀O₄
MW	216.28
InChIKey	DRUKNYVQGHETPO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	10
Unbranched_Chain	7
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	2.24
logP	2.0631
PSA	52.6
MR	57.561
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.6519
PM7_Total_Energy_ev	-2803.52069
PM7_Electronic_Energy_ev	-15690.45608
PM7_Dipole_Debye	3.4884
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.769
PM7_LUMO_Energy_ev	0.982
PM7_COSMO_Area_square_ang	285.55
PM7_COSMO_Volue_cubic_ang	286.12
PM7_Electron_Affinity_ev	-0.982
PM7_Ionization_Energy_ev	10.769
PM7_Energy_Gap_ev	11.751
PM7_Global_Hardness_ev	5.8755
PM7_Global_Softness_ev	0.17019828099736192
PM7_Chemical_Potential_ev	-4.8935
PM7_Electronigativity_ev	4.8935
PM7_Back_Donation_Energy_ev	-1.468875
PM7_Electrophilicity_ev	2.03781314356225
OPENEYE_Name	dimethyl nonanedioate
SMILES	C(=O)(CCCCCCCC(=O)OC)OC
Canonical_SMILES	COC(=O)CCCCCCCC(=O)OC
InChI	1/C11H20O4/c1-14-10(12)8-6-4-3-5-7-9-11(13)15-2/h3-9H2,1-2H3
InChI_3D	1S/C11H20O4/c1-14-10(12)8-6-4-3-5-7-9-11(13)15-2/h3-9H2,1-2H3
AuxInfo	1/0/N:3,4,11,9,10,7,8,5,6,1,2,12,13,14,15/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:35nCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s7;s8;s9s10;d1;d2;s1s3;s2s4;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;-4,-6.9282,0;0,1.7321,0;-4,-8.6603,0;-.5,-.866,0;-3.5,-6.0622,0;-1,-1.7321,0;-3,-5.1962,0;-1.5,-2.5981,0;-2.5,-4.3301,0;-2,-3.4641,0;1,0,0;-5,-6.9282,0;-.5,.866,0;-3.5,-7.7942,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-3.567,-8.9103,0;-4.433,-8.4103,0;-4.25,-9.0933,0;-.067,-1.116,0;-.933,-.616,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-1.567,-3.7141,0;-2.433,-3.2141,0;
Duplicates	ChEBI194206
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194206.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194206.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194206.sdf