CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34697 (11177)

Formula C₁₀H₁₈O₄

MW 202.25

InChIKey VIZORQUEIQEFRT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 9

Unbranched_Chain 4

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 1.55

logP 1.673

PSA 52.6

MR 52.754

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.62387

PM7_Total_Energy_ev -2653.7726

PM7_Electronic_Energy_ev -14503.57682

PM7_Dipole_Debye 0.01137

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -10.78

PM7_LUMO_Energy_ev 0.969

PM7_COSMO_Area_square_ang 266.02

PM7_COSMO_Volue_cubic_ang 260.53

PM7_Electron_Affinity_ev -0.969

PM7_Ionization_Energy_ev 10.78

PM7_Energy_Gap_ev 11.749

PM7_Global_Hardness_ev 5.8745

PM7_Global_Softness_ev 0.17022725338326666

PM7_Chemical_Potential_ev -4.9055

PM7_Electronigativity_ev 4.9055

PM7_Back_Donation_Energy_ev -1.468625

PM7_Electrophilicity_ev 2.048168376032003

OPENEYE_Name diethyl hexanedioate

SMILES C(=O)(CCCCC(=O)OCC)OCC

Canonical_SMILES CCOC(=O)CCCCC(=O)OCC

InChI 1/C10H18O4/c1-3-13-9(11)7-5-6-8-10(12)14-4-2/h3-8H2,1-2H3

InChI_3D 1S/C10H18O4/c1-3-13-9(11)7-5-6-8-10(12)14-4-2/h3-8H2,1-2H3

AuxInfo 1/0/N:3,4,9,10,7,8,5,6,1,2,11,12,13,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:32nCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6s7;s3;s4;d1;d2;s1s9;s2s10;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-2.5,-4.3301,0;-2.5,.866,0;-4.5,-6.0622,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;-1.5,.866,0;-4,-5.1962,0;1,0,0;-2,-5.1962,0;-.5,.866,0;-3.5,-4.3301,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-4.067,-6.3122,0;-4.933,-5.8122,0;-4.75,-6.4952,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.5,1.366,0;-1.5,.366,0;-4.433,-4.9462,0;-3.567,-5.4462,0;

Duplicates ChEBI34697

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34697.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34697.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34697.sdf

Formula	C₁₀H₁₈O₄
MW	202.25
InChIKey	VIZORQUEIQEFRT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	9
Unbranched_Chain	4
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	1.55
logP	1.673
PSA	52.6
MR	52.754
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.62387
PM7_Total_Energy_ev	-2653.7726
PM7_Electronic_Energy_ev	-14503.57682
PM7_Dipole_Debye	0.01137
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-10.78
PM7_LUMO_Energy_ev	0.969
PM7_COSMO_Area_square_ang	266.02
PM7_COSMO_Volue_cubic_ang	260.53
PM7_Electron_Affinity_ev	-0.969
PM7_Ionization_Energy_ev	10.78
PM7_Energy_Gap_ev	11.749
PM7_Global_Hardness_ev	5.8745
PM7_Global_Softness_ev	0.17022725338326666
PM7_Chemical_Potential_ev	-4.9055
PM7_Electronigativity_ev	4.9055
PM7_Back_Donation_Energy_ev	-1.468625
PM7_Electrophilicity_ev	2.048168376032003
OPENEYE_Name	diethyl hexanedioate
SMILES	C(=O)(CCCCC(=O)OCC)OCC
Canonical_SMILES	CCOC(=O)CCCCC(=O)OCC
InChI	1/C10H18O4/c1-3-13-9(11)7-5-6-8-10(12)14-4-2/h3-8H2,1-2H3
InChI_3D	1S/C10H18O4/c1-3-13-9(11)7-5-6-8-10(12)14-4-2/h3-8H2,1-2H3
AuxInfo	1/0/N:3,4,9,10,7,8,5,6,1,2,11,12,13,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:32nCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6s7;s3;s4;d1;d2;s1s9;s2s10;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-2.5,-4.3301,0;-2.5,.866,0;-4.5,-6.0622,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;-1.5,.866,0;-4,-5.1962,0;1,0,0;-2,-5.1962,0;-.5,.866,0;-3.5,-4.3301,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-4.067,-6.3122,0;-4.933,-5.8122,0;-4.75,-6.4952,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.5,1.366,0;-1.5,.366,0;-4.433,-4.9462,0;-3.567,-5.4462,0;
Duplicates	ChEBI34697
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34697.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34697.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34697.sdf