CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11107_m1 (9033)

Formula C₄H₅O₆

MW 149.08

InChIKey FEWJPZIEWOKRBE-YTIPPDGYNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.43

logP -2.1226

PSA 115.06

MR 27.2092

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -306.40777

PM7_Total_Energy_ev -2333.24559

PM7_Electronic_Energy_ev -10010.35646

PM7_Dipole_Debye 5.26545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.455

PM7_LUMO_Energy_ev 4.174

PM7_COSMO_Area_square_ang 150.08

PM7_COSMO_Volue_cubic_ang 149.63

PM7_Electron_Affinity_ev -4.174

PM7_Ionization_Energy_ev 5.455

PM7_Energy_Gap_ev 9.629

PM7_Global_Hardness_ev 4.8145

PM7_Global_Softness_ev 0.2077058884619379

PM7_Chemical_Potential_ev -0.6405

PM7_Electronigativity_ev 0.6405

PM7_Back_Donation_Energy_ev -1.203625

PM7_Electrophilicity_ev 0.04260465780454876

OPENEYE_Name (2~{R},3~{R})-2,3,4-trihydroxy-4-oxo-butanoate

SMILES C(=O)(C(C(C(=O)O)O)O)[O-]

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

InChI 1/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-1/fC4H5O6/h7H/q-1

InChI_3D 1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m1/s1

AuxInfo 1/1/N:3,4,1,2,9,10,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8,9,10)/gE:(1,2)/F:4,3,2,1,10,9,8,7,5,6/E:(9,10)/rA:15cCCCCO-OOOOOHHHHH/rB:;s1;s2s3;s1;d1;d2;s2;s3;s4;s3;s4;s8;s9;s10;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-2.5,-2.5981,0;-1,-3.4641,0;.366,-1.366,0;-1.866,-1.2321,0;-.933,-.616,0;-.567,-1.9821,0;-1.25,-3.8971,0;.799,-1.116,0;-2.299,-1.4821,0;

Duplicates DB11107_m1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11107_m1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11107_m1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11107_m1.sdf

Formula	C₄H₅O₆
MW	149.08
InChIKey	FEWJPZIEWOKRBE-YTIPPDGYNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.43
logP	-2.1226
PSA	115.06
MR	27.2092
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-306.40777
PM7_Total_Energy_ev	-2333.24559
PM7_Electronic_Energy_ev	-10010.35646
PM7_Dipole_Debye	5.26545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.455
PM7_LUMO_Energy_ev	4.174
PM7_COSMO_Area_square_ang	150.08
PM7_COSMO_Volue_cubic_ang	149.63
PM7_Electron_Affinity_ev	-4.174
PM7_Ionization_Energy_ev	5.455
PM7_Energy_Gap_ev	9.629
PM7_Global_Hardness_ev	4.8145
PM7_Global_Softness_ev	0.2077058884619379
PM7_Chemical_Potential_ev	-0.6405
PM7_Electronigativity_ev	0.6405
PM7_Back_Donation_Energy_ev	-1.203625
PM7_Electrophilicity_ev	0.04260465780454876
OPENEYE_Name	(2~{R},3~{R})-2,3,4-trihydroxy-4-oxo-butanoate
SMILES	C(=O)(C(C(C(=O)O)O)O)[O-]
Canonical_SMILES	O[C@H]([C@H](C(=O)O)O)C(=O)O
InChI	1/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-1/fC4H5O6/h7H/q-1
InChI_3D	1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m1/s1
AuxInfo	1/1/N:3,4,1,2,9,10,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8,9,10)/gE:(1,2)/F:4,3,2,1,10,9,8,7,5,6/E:(9,10)/rA:15cCCCCO-OOOOOHHHHH/rB:;s1;s2s3;s1;d1;d2;s2;s3;s4;s3;s4;s8;s9;s10;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-2.5,-2.5981,0;-1,-3.4641,0;.366,-1.366,0;-1.866,-1.2321,0;-.933,-.616,0;-.567,-1.9821,0;-1.25,-3.8971,0;.799,-1.116,0;-2.299,-1.4821,0;
Duplicates	DB11107_m1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11107_m1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11107_m1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11107_m1.sdf