CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04773 (5107)

Formula C₁₃H₂₂O₇

MW 290.31

InChIKey WGAHBMKAEWUQKL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 41

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 3

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 0.38

logP 0.5739

PSA 99.13

MR 69.6218

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -342.71327

PM7_Total_Energy_ev -3962.43516

PM7_Electronic_Energy_ev -28526.77955

PM7_Dipole_Debye 2.40925

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.116

PM7_LUMO_Energy_ev 0.624

PM7_COSMO_Area_square_ang 301.28

PM7_COSMO_Volue_cubic_ang 359.93

PM7_Electron_Affinity_ev -0.624

PM7_Ionization_Energy_ev 10.116

PM7_Energy_Gap_ev 10.74

PM7_Global_Hardness_ev 5.37

PM7_Global_Softness_ev 0.186219739292365

PM7_Chemical_Potential_ev -4.746

PM7_Electronigativity_ev 4.746

PM7_Back_Donation_Energy_ev -1.3425

PM7_Electrophilicity_ev 2.097254748603352

OPENEYE_Name [(1~{R})-3-[(1~{R})-3-methoxy-1-methyl-3-oxo-propoxy]-1-methyl-3-oxo-propyl] (3~{R})-3-hydroxybutanoate

SMILES C(=O)(CC(C)OC(=O)CC(C)OC(=O)CC(C)O)OC

Canonical_SMILES COC(=O)C[C@H](OC(=O)C[C@H](OC(=O)C[C@H](O)C)C)C

InChI 1/C13H22O7/c1-8(14)5-12(16)19-10(3)7-13(17)20-9(2)6-11(15)18-4/h8-10,14H,5-7H2,1-4H3

InChI_3D 1S/C13H22O7/c1-8(14)5-12(16)19-10(3)7-13(17)20-9(2)6-11(15)18-4/h8-10,14H,5-7H2,1-4H3/t8-,9-,10-/m1/s1

AuxInfo 1/0/N:5,4,6,7,10,8,9,12,11,13,1,3,2,17,14,16,15,18,20,19/rA:42cCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3;s4s8;s5s10;s6s9;d1;d2;d3;s12;s1s7;s2s11;s3s13;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s17;/rC:;-2.7321,-1.7321,0;-4.4641,1,0;-1.5,-2.5981,0;-2.9641,3.5981,0;-5.3301,-.2321,0;0,1.7321,0;-.5,-.866,0;-3.5981,-1.2321,0;-3.9641,1.866,0;-1,-1.7321,0;-3.4641,2.7321,0;-4.4641,-.7321,0;1,0,0;-2.7321,-2.7321,0;-5.4641,1,0;-2.5981,2.2321,0;-.5,.866,0;-1.866,-1.2321,0;-3.9641,.134,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-3.3971,3.8481,0;-2.5311,3.3481,0;-2.7141,4.0311,0;-5.0801,.201,0;-5.5801,-.6651,0;-5.7631,.0179,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.067,-1.116,0;-.933,-.616,0;-3.8481,-1.6651,0;-3.3481,-.799,0;-4.3971,2.116,0;-3.5311,1.616,0;-.567,-1.9821,0;-3.8971,2.9821,0;-4.7141,-1.1651,0;-2.1651,2.4821,0;

Duplicates DB04773

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04773.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04773.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04773.sdf

Formula	C₁₃H₂₂O₇
MW	290.31
InChIKey	WGAHBMKAEWUQKL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	41
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	3
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	0.38
logP	0.5739
PSA	99.13
MR	69.6218
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-342.71327
PM7_Total_Energy_ev	-3962.43516
PM7_Electronic_Energy_ev	-28526.77955
PM7_Dipole_Debye	2.40925
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.116
PM7_LUMO_Energy_ev	0.624
PM7_COSMO_Area_square_ang	301.28
PM7_COSMO_Volue_cubic_ang	359.93
PM7_Electron_Affinity_ev	-0.624
PM7_Ionization_Energy_ev	10.116
PM7_Energy_Gap_ev	10.74
PM7_Global_Hardness_ev	5.37
PM7_Global_Softness_ev	0.186219739292365
PM7_Chemical_Potential_ev	-4.746
PM7_Electronigativity_ev	4.746
PM7_Back_Donation_Energy_ev	-1.3425
PM7_Electrophilicity_ev	2.097254748603352
OPENEYE_Name	[(1~{R})-3-[(1~{R})-3-methoxy-1-methyl-3-oxo-propoxy]-1-methyl-3-oxo-propyl] (3~{R})-3-hydroxybutanoate
SMILES	C(=O)(CC(C)OC(=O)CC(C)OC(=O)CC(C)O)OC
Canonical_SMILES	COC(=O)C[C@H](OC(=O)C[C@H](OC(=O)C[C@H](O)C)C)C
InChI	1/C13H22O7/c1-8(14)5-12(16)19-10(3)7-13(17)20-9(2)6-11(15)18-4/h8-10,14H,5-7H2,1-4H3
InChI_3D	1S/C13H22O7/c1-8(14)5-12(16)19-10(3)7-13(17)20-9(2)6-11(15)18-4/h8-10,14H,5-7H2,1-4H3/t8-,9-,10-/m1/s1
AuxInfo	1/0/N:5,4,6,7,10,8,9,12,11,13,1,3,2,17,14,16,15,18,20,19/rA:42cCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3;s4s8;s5s10;s6s9;d1;d2;d3;s12;s1s7;s2s11;s3s13;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s17;/rC:;-2.7321,-1.7321,0;-4.4641,1,0;-1.5,-2.5981,0;-2.9641,3.5981,0;-5.3301,-.2321,0;0,1.7321,0;-.5,-.866,0;-3.5981,-1.2321,0;-3.9641,1.866,0;-1,-1.7321,0;-3.4641,2.7321,0;-4.4641,-.7321,0;1,0,0;-2.7321,-2.7321,0;-5.4641,1,0;-2.5981,2.2321,0;-.5,.866,0;-1.866,-1.2321,0;-3.9641,.134,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-3.3971,3.8481,0;-2.5311,3.3481,0;-2.7141,4.0311,0;-5.0801,.201,0;-5.5801,-.6651,0;-5.7631,.0179,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.067,-1.116,0;-.933,-.616,0;-3.8481,-1.6651,0;-3.3481,-.799,0;-4.3971,2.116,0;-3.5311,1.616,0;-.567,-1.9821,0;-3.8971,2.9821,0;-4.7141,-1.1651,0;-2.1651,2.4821,0;
Duplicates	DB04773
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04773.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04773.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04773.sdf