CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34686 (11166)

Formula C₁₄H₂₆O₄

MW 258.36

InChIKey XTJFFFGAUHQWII-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 43

Rotat_Bonds 13

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 3.53

logP 3.2334

PSA 52.6

MR 71.982

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.71163

PM7_Total_Energy_ev -3253.54305

PM7_Electronic_Energy_ev -23246.59651

PM7_Dipole_Debye 1.1705

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.679

PM7_LUMO_Energy_ev 0.992

PM7_COSMO_Area_square_ang 305.48

PM7_COSMO_Volue_cubic_ang 363.6

PM7_Electron_Affinity_ev -0.992

PM7_Ionization_Energy_ev 10.679

PM7_Energy_Gap_ev 11.671

PM7_Global_Hardness_ev 5.8355

PM7_Global_Softness_ev 0.17136492160054836

PM7_Chemical_Potential_ev -4.8435

PM7_Electronigativity_ev 4.8435

PM7_Back_Donation_Energy_ev -1.458875

PM7_Electrophilicity_ev 2.010067025104961

OPENEYE_Name dibutyl hexanedioate

SMILES C(=O)(CCCCC(=O)OCCCC)OCCCC

Canonical_SMILES CCCCOC(=O)CCCCC(=O)OCCCC

InChI 1/C14H26O4/c1-3-5-11-17-13(15)9-7-8-10-14(16)18-12-6-4-2/h3-12H2,1-2H3

InChI_3D 1S/C14H26O4/c1-3-5-11-17-13(15)9-7-8-10-14(16)18-12-6-4-2/h3-12H2,1-2H3

AuxInfo 1/0/N:3,4,7,8,11,12,9,10,5,6,13,14,1,2,15,16,17,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:44nCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6s9;s7;s8;s11;s12;d1;d2;s1s13;s2s14;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;-2.5,-4.3301,0;-4.5,.866,0;-4,-8.6603,0;-.5,-.866,0;-2,-3.4641,0;-3.5,.866,0;-3.5,-7.7942,0;-1,-1.7321,0;-1.5,-2.5981,0;-2.5,.866,0;-3,-6.9282,0;-1.5,.866,0;-2.5,-6.0622,0;1,0,0;-3.5,-4.3301,0;-.5,.866,0;-2,-5.1962,0;-4.5,.366,0;-4.5,1.366,0;-5,.866,0;-3.567,-8.9103,0;-4.433,-8.4103,0;-4.25,-9.0933,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-3.5,1.366,0;-3.5,.366,0;-3.933,-7.5442,0;-3.067,-8.0442,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.5,1.366,0;-2.5,.366,0;-3.433,-6.6782,0;-2.567,-7.1782,0;-1.5,.366,0;-1.5,1.366,0;-2.933,-5.8122,0;-2.067,-6.3122,0;

Duplicates ChEBI34686

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34686.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34686.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34686.sdf

Formula	C₁₄H₂₆O₄
MW	258.36
InChIKey	XTJFFFGAUHQWII-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	43
Rotat_Bonds	13
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	3.53
logP	3.2334
PSA	52.6
MR	71.982
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.71163
PM7_Total_Energy_ev	-3253.54305
PM7_Electronic_Energy_ev	-23246.59651
PM7_Dipole_Debye	1.1705
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.679
PM7_LUMO_Energy_ev	0.992
PM7_COSMO_Area_square_ang	305.48
PM7_COSMO_Volue_cubic_ang	363.6
PM7_Electron_Affinity_ev	-0.992
PM7_Ionization_Energy_ev	10.679
PM7_Energy_Gap_ev	11.671
PM7_Global_Hardness_ev	5.8355
PM7_Global_Softness_ev	0.17136492160054836
PM7_Chemical_Potential_ev	-4.8435
PM7_Electronigativity_ev	4.8435
PM7_Back_Donation_Energy_ev	-1.458875
PM7_Electrophilicity_ev	2.010067025104961
OPENEYE_Name	dibutyl hexanedioate
SMILES	C(=O)(CCCCC(=O)OCCCC)OCCCC
Canonical_SMILES	CCCCOC(=O)CCCCC(=O)OCCCC
InChI	1/C14H26O4/c1-3-5-11-17-13(15)9-7-8-10-14(16)18-12-6-4-2/h3-12H2,1-2H3
InChI_3D	1S/C14H26O4/c1-3-5-11-17-13(15)9-7-8-10-14(16)18-12-6-4-2/h3-12H2,1-2H3
AuxInfo	1/0/N:3,4,7,8,11,12,9,10,5,6,13,14,1,2,15,16,17,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:44nCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6s9;s7;s8;s11;s12;d1;d2;s1s13;s2s14;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;-2.5,-4.3301,0;-4.5,.866,0;-4,-8.6603,0;-.5,-.866,0;-2,-3.4641,0;-3.5,.866,0;-3.5,-7.7942,0;-1,-1.7321,0;-1.5,-2.5981,0;-2.5,.866,0;-3,-6.9282,0;-1.5,.866,0;-2.5,-6.0622,0;1,0,0;-3.5,-4.3301,0;-.5,.866,0;-2,-5.1962,0;-4.5,.366,0;-4.5,1.366,0;-5,.866,0;-3.567,-8.9103,0;-4.433,-8.4103,0;-4.25,-9.0933,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-3.5,1.366,0;-3.5,.366,0;-3.933,-7.5442,0;-3.067,-8.0442,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.5,1.366,0;-2.5,.366,0;-3.433,-6.6782,0;-2.567,-7.1782,0;-1.5,.366,0;-1.5,1.366,0;-2.933,-5.8122,0;-2.067,-6.3122,0;
Duplicates	ChEBI34686
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34686.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34686.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34686.sdf