CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12709 (10493)

Formula C₁₅H₂₆O₆

MW 302.37

InChIKey UYXTWWCETRIEDR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 46

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.69

logP 2.3849

PSA 78.9

MR 78.074

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -302.93075

PM7_Total_Energy_ev -3967.01724

PM7_Electronic_Energy_ev -27670.35131

PM7_Dipole_Debye 3.54957

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.777

PM7_LUMO_Energy_ev 0.926

PM7_COSMO_Area_square_ang 376.29

PM7_COSMO_Volue_cubic_ang 386.54

PM7_Electron_Affinity_ev -0.926

PM7_Ionization_Energy_ev 10.777

PM7_Energy_Gap_ev 11.703

PM7_Global_Hardness_ev 5.8515

PM7_Global_Softness_ev 0.1708963513628984

PM7_Chemical_Potential_ev -4.9255

PM7_Electronigativity_ev 4.9255

PM7_Back_Donation_Energy_ev -1.462875

PM7_Electrophilicity_ev 2.0730197598906264

OPENEYE_Name 2,3-di(butanoyloxy)propyl butanoate

SMILES C(=O)(CCC)OCC(COC(=O)CCC)OC(=O)CCC

Canonical_SMILES CCCC(=O)OC(COC(=O)CCC)COC(=O)CCC

InChI 1/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3

InChI_3D 1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3

AuxInfo 1/0/N:4,5,6,10,11,12,7,8,9,13,14,15,1,2,3,16,17,18,19,20,21/E:(1,2)(4,5)(7,8)(10,11)(13,14)(16,17)(19,20)/rA:47nCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4s7;s5s8;s6s9;;;s13s14;d1;d2;d3;s1s13;s2s14;s3s15;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:;-5,1.7321,0;-1.634,2.366,0;-1.5,-2.5981,0;-8,1.7321,0;-1.634,5.366,0;-.5,-.866,0;-6,1.7321,0;-1.634,3.366,0;-1,-1.7321,0;-7,1.7321,0;-1.634,4.366,0;-1.5,.866,0;-3.5,.866,0;-2.5,.866,0;1,0,0;-4.5,2.5981,0;-.7679,1.866,0;-.5,.866,0;-4.5,.866,0;-2.5,1.866,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-8,1.2321,0;-8,2.2321,0;-8.5,1.7321,0;-2.134,5.366,0;-1.134,5.366,0;-1.634,5.866,0;-.067,-1.116,0;-.933,-.616,0;-6,1.2321,0;-6,2.2321,0;-1.134,3.366,0;-2.134,3.366,0;-1.433,-1.4821,0;-.567,-1.9821,0;-7,2.2321,0;-7,1.2321,0;-1.134,4.366,0;-2.134,4.366,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;

Duplicates DB12709

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12709.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12709.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12709.sdf

Formula	C₁₅H₂₆O₆
MW	302.37
InChIKey	UYXTWWCETRIEDR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	46
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.69
logP	2.3849
PSA	78.9
MR	78.074
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-302.93075
PM7_Total_Energy_ev	-3967.01724
PM7_Electronic_Energy_ev	-27670.35131
PM7_Dipole_Debye	3.54957
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.777
PM7_LUMO_Energy_ev	0.926
PM7_COSMO_Area_square_ang	376.29
PM7_COSMO_Volue_cubic_ang	386.54
PM7_Electron_Affinity_ev	-0.926
PM7_Ionization_Energy_ev	10.777
PM7_Energy_Gap_ev	11.703
PM7_Global_Hardness_ev	5.8515
PM7_Global_Softness_ev	0.1708963513628984
PM7_Chemical_Potential_ev	-4.9255
PM7_Electronigativity_ev	4.9255
PM7_Back_Donation_Energy_ev	-1.462875
PM7_Electrophilicity_ev	2.0730197598906264
OPENEYE_Name	2,3-di(butanoyloxy)propyl butanoate
SMILES	C(=O)(CCC)OCC(COC(=O)CCC)OC(=O)CCC
Canonical_SMILES	CCCC(=O)OC(COC(=O)CCC)COC(=O)CCC
InChI	1/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3
InChI_3D	1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3
AuxInfo	1/0/N:4,5,6,10,11,12,7,8,9,13,14,15,1,2,3,16,17,18,19,20,21/E:(1,2)(4,5)(7,8)(10,11)(13,14)(16,17)(19,20)/rA:47nCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4s7;s5s8;s6s9;;;s13s14;d1;d2;d3;s1s13;s2s14;s3s15;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:;-5,1.7321,0;-1.634,2.366,0;-1.5,-2.5981,0;-8,1.7321,0;-1.634,5.366,0;-.5,-.866,0;-6,1.7321,0;-1.634,3.366,0;-1,-1.7321,0;-7,1.7321,0;-1.634,4.366,0;-1.5,.866,0;-3.5,.866,0;-2.5,.866,0;1,0,0;-4.5,2.5981,0;-.7679,1.866,0;-.5,.866,0;-4.5,.866,0;-2.5,1.866,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-8,1.2321,0;-8,2.2321,0;-8.5,1.7321,0;-2.134,5.366,0;-1.134,5.366,0;-1.634,5.866,0;-.067,-1.116,0;-.933,-.616,0;-6,1.2321,0;-6,2.2321,0;-1.134,3.366,0;-2.134,3.366,0;-1.433,-1.4821,0;-.567,-1.9821,0;-7,2.2321,0;-7,1.2321,0;-1.134,4.366,0;-2.134,4.366,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;
Duplicates	DB12709
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12709.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12709.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12709.sdf