CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189240 (103491)

Formula C₁₃H₂₄O₄

MW 244.33

InChIKey IYHANSLELCOANS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 40

Rotat_Bonds 11

Unbranched_Chain 5

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 3.37

logP 2.6992

PSA 52.6

MR 67.175

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.14465

PM7_Total_Energy_ev -3103.32652

PM7_Electronic_Energy_ev -20220.42339

PM7_Dipole_Debye 3.27608

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.677

PM7_LUMO_Energy_ev 0.795

PM7_COSMO_Area_square_ang 314.95

PM7_COSMO_Volue_cubic_ang 328.43

PM7_Electron_Affinity_ev 0

PM7_Ionization_Energy_ev 10.677

PM7_Energy_Gap_ev 11.472

PM7_Global_Hardness_ev 5.736

PM7_Global_Softness_ev 0.17433751743375175

PM7_Chemical_Potential_ev -4.941

PM7_Electronigativity_ev 4.941

PM7_Back_Donation_Energy_ev -1.434

PM7_Electrophilicity_ev 2.1280928347280335

OPENEYE_Name dibutyl 2-ethylpropanedioate

SMILES C(=O)(C(C(=O)OCCCC)CC)OCCCC

Canonical_SMILES CCC(C(=O)OCCCC)C(=O)OCCCC

InChI 1/C13H24O4/c1-4-7-9-16-12(14)11(6-3)13(15)17-10-8-5-2/h11H,4-10H2,1-3H3

InChI_3D 1S/C13H24O4/c1-4-7-9-16-12(14)11(6-3)13(15)17-10-8-5-2/h11H,4-10H2,1-3H3

AuxInfo 1/0/N:3,4,5,6,7,8,9,10,11,12,13,1,2,14,15,16,17/E:(1,2)(4,5)(7,8)(9,10)(12,13)(14,15)(16,17)/rA:41nCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s5;s6;s7;s9;s10;s1s2s8;d1;d2;s1s11;s2s12;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:;-1,-1.7321,0;1.5,4.3301,0;-2.5,-6.0622,0;-2.2321,.134,0;1,3.4641,0;-2,-5.1962,0;-1.366,-.366,0;.5,2.5981,0;-1.5,-4.3301,0;0,1.7321,0;-1,-3.4641,0;-.5,-.866,0;1,0,0;-2,-1.7321,0;-.5,.866,0;-.5,-2.5981,0;1.933,4.0801,0;1.067,4.5801,0;1.75,4.7631,0;-2.933,-5.8122,0;-2.067,-6.3122,0;-2.75,-6.4952,0;-2.4821,-.299,0;-1.9821,.567,0;-2.6651,.384,0;1.433,3.2141,0;.567,3.7141,0;-2.433,-4.9462,0;-1.567,-5.4462,0;-1.116,.067,0;-1.616,-.799,0;.933,2.3481,0;.067,2.8481,0;-1.933,-4.0801,0;-1.067,-4.5801,0;.433,1.4821,0;-.433,1.9821,0;-1.433,-3.2141,0;-.567,-3.7141,0;-.067,-1.116,0;

Duplicates ChEBI189240

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189240.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189240.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189240.sdf

Formula	C₁₃H₂₄O₄
MW	244.33
InChIKey	IYHANSLELCOANS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	40
Rotat_Bonds	11
Unbranched_Chain	5
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	3.37
logP	2.6992
PSA	52.6
MR	67.175
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.14465
PM7_Total_Energy_ev	-3103.32652
PM7_Electronic_Energy_ev	-20220.42339
PM7_Dipole_Debye	3.27608
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.677
PM7_LUMO_Energy_ev	0.795
PM7_COSMO_Area_square_ang	314.95
PM7_COSMO_Volue_cubic_ang	328.43
PM7_Electron_Affinity_ev	0
PM7_Ionization_Energy_ev	10.677
PM7_Energy_Gap_ev	11.472
PM7_Global_Hardness_ev	5.736
PM7_Global_Softness_ev	0.17433751743375175
PM7_Chemical_Potential_ev	-4.941
PM7_Electronigativity_ev	4.941
PM7_Back_Donation_Energy_ev	-1.434
PM7_Electrophilicity_ev	2.1280928347280335
OPENEYE_Name	dibutyl 2-ethylpropanedioate
SMILES	C(=O)(C(C(=O)OCCCC)CC)OCCCC
Canonical_SMILES	CCC(C(=O)OCCCC)C(=O)OCCCC
InChI	1/C13H24O4/c1-4-7-9-16-12(14)11(6-3)13(15)17-10-8-5-2/h11H,4-10H2,1-3H3
InChI_3D	1S/C13H24O4/c1-4-7-9-16-12(14)11(6-3)13(15)17-10-8-5-2/h11H,4-10H2,1-3H3
AuxInfo	1/0/N:3,4,5,6,7,8,9,10,11,12,13,1,2,14,15,16,17/E:(1,2)(4,5)(7,8)(9,10)(12,13)(14,15)(16,17)/rA:41nCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s5;s6;s7;s9;s10;s1s2s8;d1;d2;s1s11;s2s12;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:;-1,-1.7321,0;1.5,4.3301,0;-2.5,-6.0622,0;-2.2321,.134,0;1,3.4641,0;-2,-5.1962,0;-1.366,-.366,0;.5,2.5981,0;-1.5,-4.3301,0;0,1.7321,0;-1,-3.4641,0;-.5,-.866,0;1,0,0;-2,-1.7321,0;-.5,.866,0;-.5,-2.5981,0;1.933,4.0801,0;1.067,4.5801,0;1.75,4.7631,0;-2.933,-5.8122,0;-2.067,-6.3122,0;-2.75,-6.4952,0;-2.4821,-.299,0;-1.9821,.567,0;-2.6651,.384,0;1.433,3.2141,0;.567,3.7141,0;-2.433,-4.9462,0;-1.567,-5.4462,0;-1.116,.067,0;-1.616,-.799,0;.933,2.3481,0;.067,2.8481,0;-1.933,-4.0801,0;-1.067,-4.5801,0;.433,1.4821,0;-.433,1.9821,0;-1.433,-3.2141,0;-.567,-3.7141,0;-.067,-1.116,0;
Duplicates	ChEBI189240
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189240.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189240.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189240.sdf