CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16005 (12721)

Formula C₉H₁₄O₆

MW 218.21

InChIKey URAYPUMNDPQOKB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 8

Unbranched_Chain 2

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 0.14

logP 0.0443

PSA 78.9

MR 49.232

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -274.47676

PM7_Total_Energy_ev -3067.32444

PM7_Electronic_Energy_ev -17189.75231

PM7_Dipole_Debye 3.50203

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.945

PM7_LUMO_Energy_ev 0.823

PM7_COSMO_Area_square_ang 258.68

PM7_COSMO_Volue_cubic_ang 259.85

PM7_Electron_Affinity_ev -0.823

PM7_Ionization_Energy_ev 10.945

PM7_Energy_Gap_ev 11.768

PM7_Global_Hardness_ev 5.884

PM7_Global_Softness_ev 0.1699524133242692

PM7_Chemical_Potential_ev -5.061

PM7_Electronigativity_ev 5.061

PM7_Back_Donation_Energy_ev -1.471

PM7_Electrophilicity_ev 2.176556849082257

OPENEYE_Name 2,3-diacetoxypropyl acetate

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

Canonical_SMILES CC(=O)OC(COC(=O)C)COC(=O)C

InChI 1/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3

InChI_3D 1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3

AuxInfo 1/0/N:4,5,6,7,8,1,2,3,9,10,11,12,13,14,15/E:(1,2)(4,5)(6,7)(10,11)(13,14)/rA:29nCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;;s1;s2;s3;;;s7s8;d1;d2;d3;s1s7;s2s8;s3s9;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;/rC:;-5,1.7321,0;-1.634,2.366,0;-.5,-.866,0;-4.5,2.5981,0;-1.634,3.366,0;-1.5,.866,0;-3.5,.866,0;-2.5,.866,0;1,0,0;-6,1.7321,0;-.7679,1.866,0;-.5,.866,0;-4.5,.866,0;-2.5,1.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-4.933,2.8481,0;-4.067,2.3481,0;-4.25,3.0311,0;-1.134,3.366,0;-2.134,3.366,0;-1.634,3.866,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;

Duplicates DB16005

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16005.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16005.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16005.sdf

Formula	C₉H₁₄O₆
MW	218.21
InChIKey	URAYPUMNDPQOKB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	8
Unbranched_Chain	2
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	0.14
logP	0.0443
PSA	78.9
MR	49.232
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-274.47676
PM7_Total_Energy_ev	-3067.32444
PM7_Electronic_Energy_ev	-17189.75231
PM7_Dipole_Debye	3.50203
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.945
PM7_LUMO_Energy_ev	0.823
PM7_COSMO_Area_square_ang	258.68
PM7_COSMO_Volue_cubic_ang	259.85
PM7_Electron_Affinity_ev	-0.823
PM7_Ionization_Energy_ev	10.945
PM7_Energy_Gap_ev	11.768
PM7_Global_Hardness_ev	5.884
PM7_Global_Softness_ev	0.1699524133242692
PM7_Chemical_Potential_ev	-5.061
PM7_Electronigativity_ev	5.061
PM7_Back_Donation_Energy_ev	-1.471
PM7_Electrophilicity_ev	2.176556849082257
OPENEYE_Name	2,3-diacetoxypropyl acetate
SMILES	C(=O)(C)OCC(COC(=O)C)OC(=O)C
Canonical_SMILES	CC(=O)OC(COC(=O)C)COC(=O)C
InChI	1/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3
InChI_3D	1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3
AuxInfo	1/0/N:4,5,6,7,8,1,2,3,9,10,11,12,13,14,15/E:(1,2)(4,5)(6,7)(10,11)(13,14)/rA:29nCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;;s1;s2;s3;;;s7s8;d1;d2;d3;s1s7;s2s8;s3s9;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;/rC:;-5,1.7321,0;-1.634,2.366,0;-.5,-.866,0;-4.5,2.5981,0;-1.634,3.366,0;-1.5,.866,0;-3.5,.866,0;-2.5,.866,0;1,0,0;-6,1.7321,0;-.7679,1.866,0;-.5,.866,0;-4.5,.866,0;-2.5,1.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-4.933,2.8481,0;-4.067,2.3481,0;-4.25,3.0311,0;-1.134,3.366,0;-2.134,3.366,0;-1.634,3.866,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;
Duplicates	DB16005
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16005.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16005.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16005.sdf