CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16827 (13117)

Formula C₁₂H₂₀O₇

MW 276.29

InChIKey DOOTYTYQINUNNV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 38

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.23

logP 0.187

PSA 99.13

MR 64.8528

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -324.87239

PM7_Total_Energy_ev -3812.11566

PM7_Electronic_Energy_ev -25715.13981

PM7_Dipole_Debye 6.29322

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.599

PM7_LUMO_Energy_ev 0.5

PM7_COSMO_Area_square_ang 302

PM7_COSMO_Volue_cubic_ang 336.43

PM7_Electron_Affinity_ev -0.5

PM7_Ionization_Energy_ev 10.599

PM7_Energy_Gap_ev 11.099

PM7_Global_Hardness_ev 5.5495

PM7_Global_Softness_ev 0.18019641409135959

PM7_Chemical_Potential_ev -5.0495

PM7_Electronigativity_ev 5.0495

PM7_Back_Donation_Energy_ev -1.387375

PM7_Electrophilicity_ev 2.29727455176142

OPENEYE_Name triethyl 2-hydroxypropane-1,2,3-tricarboxylate

SMILES C(=O)(CC(C(=O)OCC)(CC(=O)OCC)O)OCC

Canonical_SMILES CCOC(=O)C(CC(=O)OCC)(CC(=O)OCC)O

InChI 1/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3

InChI_3D 1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3

AuxInfo 1/0/N:4,5,6,9,10,11,7,8,1,2,3,12,13,14,15,16,17,18,19/E:(1,2)(4,5)(7,8)(9,10)(13,14)(17,18)/rA:39nCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s4;s5;s6;s3s7s8;d1;d2;d3;s12;s1s9;s2s10;s3s11;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s16;/rC:;-2,-3.4641,0;-.134,-2.2321,0;.5,2.5981,0;-4,-5.1962,0;2.4641,-2.7321,0;-.5,-.866,0;-1.5,-2.5981,0;0,1.7321,0;-3.5,-4.3301,0;1.5981,-2.2321,0;-1,-1.7321,0;1,0,0;-1.5,-4.3301,0;-.134,-3.2321,0;-1.866,-1.2321,0;-.5,.866,0;-3,-3.4641,0;.7321,-1.7321,0;.067,2.8481,0;.933,2.3481,0;.75,3.0311,0;-4.433,-4.9462,0;-3.567,-5.4462,0;-4.25,-5.6292,0;2.7141,-2.299,0;2.2141,-3.1651,0;2.8971,-2.9821,0;-.933,-.616,0;-.067,-1.116,0;-1.067,-2.8481,0;-1.933,-2.3481,0;.433,1.4821,0;-.433,1.9821,0;-3.067,-4.5801,0;-3.933,-4.0801,0;1.3481,-2.6651,0;1.8481,-1.799,0;-1.866,-.7321,0;

Duplicates DB16827

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16827.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16827.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16827.sdf

Formula	C₁₂H₂₀O₇
MW	276.29
InChIKey	DOOTYTYQINUNNV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	38
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.23
logP	0.187
PSA	99.13
MR	64.8528
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-324.87239
PM7_Total_Energy_ev	-3812.11566
PM7_Electronic_Energy_ev	-25715.13981
PM7_Dipole_Debye	6.29322
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.599
PM7_LUMO_Energy_ev	0.5
PM7_COSMO_Area_square_ang	302
PM7_COSMO_Volue_cubic_ang	336.43
PM7_Electron_Affinity_ev	-0.5
PM7_Ionization_Energy_ev	10.599
PM7_Energy_Gap_ev	11.099
PM7_Global_Hardness_ev	5.5495
PM7_Global_Softness_ev	0.18019641409135959
PM7_Chemical_Potential_ev	-5.0495
PM7_Electronigativity_ev	5.0495
PM7_Back_Donation_Energy_ev	-1.387375
PM7_Electrophilicity_ev	2.29727455176142
OPENEYE_Name	triethyl 2-hydroxypropane-1,2,3-tricarboxylate
SMILES	C(=O)(CC(C(=O)OCC)(CC(=O)OCC)O)OCC
Canonical_SMILES	CCOC(=O)C(CC(=O)OCC)(CC(=O)OCC)O
InChI	1/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3
InChI_3D	1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3
AuxInfo	1/0/N:4,5,6,9,10,11,7,8,1,2,3,12,13,14,15,16,17,18,19/E:(1,2)(4,5)(7,8)(9,10)(13,14)(17,18)/rA:39nCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s4;s5;s6;s3s7s8;d1;d2;d3;s12;s1s9;s2s10;s3s11;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s16;/rC:;-2,-3.4641,0;-.134,-2.2321,0;.5,2.5981,0;-4,-5.1962,0;2.4641,-2.7321,0;-.5,-.866,0;-1.5,-2.5981,0;0,1.7321,0;-3.5,-4.3301,0;1.5981,-2.2321,0;-1,-1.7321,0;1,0,0;-1.5,-4.3301,0;-.134,-3.2321,0;-1.866,-1.2321,0;-.5,.866,0;-3,-3.4641,0;.7321,-1.7321,0;.067,2.8481,0;.933,2.3481,0;.75,3.0311,0;-4.433,-4.9462,0;-3.567,-5.4462,0;-4.25,-5.6292,0;2.7141,-2.299,0;2.2141,-3.1651,0;2.8971,-2.9821,0;-.933,-.616,0;-.067,-1.116,0;-1.067,-2.8481,0;-1.933,-2.3481,0;.433,1.4821,0;-.433,1.9821,0;-3.067,-4.5801,0;-3.933,-4.0801,0;1.3481,-2.6651,0;1.8481,-1.799,0;-1.866,-.7321,0;
Duplicates	DB16827
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16827.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16827.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16827.sdf