CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13639_m1 (11415)

Formula C₄H₄O₆

MW 148.07

InChIKey FEWJPZIEWOKRBE-YBEHSZLHNA-L

Entry_Date 2023-09-01

Net_Charge -2

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 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.29

logP -2.1226

PSA 115.06

MR 27.2092

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -261.71234

PM7_Total_Energy_ev -2317.97313

PM7_Electronic_Energy_ev -9541.42046

PM7_Dipole_Debye 5.57124

PM7_Point_Group C2

PM7_HOMO_Energy_ev -1.301

PM7_LUMO_Energy_ev 10.137

PM7_COSMO_Area_square_ang 152.03

PM7_COSMO_Volue_cubic_ang 150.93

PM7_Electron_Affinity_ev -10.137

PM7_Ionization_Energy_ev 1.301

PM7_Energy_Gap_ev 11.438

PM7_Global_Hardness_ev 5.719

PM7_Global_Softness_ev 0.17485574401119078

PM7_Chemical_Potential_ev 4.418

PM7_Electronigativity_ev -4.418

PM7_Back_Donation_Energy_ev -1.42975

PM7_Electrophilicity_ev 1.7064805035845427

OPENEYE_Name (2~{R},3~{R})-2,3-dihydroxybutanedioate

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-2/fC4H4O6/q-2

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:3,4,1,2,9,10,5,7,6,8/E:(1,2)(3,4)(5,6)(7,8,9,10)/gE:(1,2)/F:m/E:m/rA:14cCCCCO-O-OOOOHHHH/rB:;s1;s2s3;s1;s2;d1;d2;s3;s4;s3;s4;s9;s10;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;-1,-3.4641,0;1,0,0;-2.5,-2.5981,0;.366,-1.366,0;-1.866,-1.2321,0;-.933,-.616,0;-.567,-1.9821,0;.799,-1.116,0;-2.299,-1.4821,0;

Duplicates DB13639_m1;DB13707_m1;DB13789_m2

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13639_m1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13639_m1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13639_m1.sdf

Formula	C₄H₄O₆
MW	148.07
InChIKey	FEWJPZIEWOKRBE-YBEHSZLHNA-L
Entry_Date	2023-09-01
Net_Charge	-2
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	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.29
logP	-2.1226
PSA	115.06
MR	27.2092
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-261.71234
PM7_Total_Energy_ev	-2317.97313
PM7_Electronic_Energy_ev	-9541.42046
PM7_Dipole_Debye	5.57124
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-1.301
PM7_LUMO_Energy_ev	10.137
PM7_COSMO_Area_square_ang	152.03
PM7_COSMO_Volue_cubic_ang	150.93
PM7_Electron_Affinity_ev	-10.137
PM7_Ionization_Energy_ev	1.301
PM7_Energy_Gap_ev	11.438
PM7_Global_Hardness_ev	5.719
PM7_Global_Softness_ev	0.17485574401119078
PM7_Chemical_Potential_ev	4.418
PM7_Electronigativity_ev	-4.418
PM7_Back_Donation_Energy_ev	-1.42975
PM7_Electrophilicity_ev	1.7064805035845427
OPENEYE_Name	(2~{R},3~{R})-2,3-dihydroxybutanedioate
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-2/fC4H4O6/q-2
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:3,4,1,2,9,10,5,7,6,8/E:(1,2)(3,4)(5,6)(7,8,9,10)/gE:(1,2)/F:m/E:m/rA:14cCCCCO-O-OOOOHHHH/rB:;s1;s2s3;s1;s2;d1;d2;s3;s4;s3;s4;s9;s10;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;-1,-3.4641,0;1,0,0;-2.5,-2.5981,0;.366,-1.366,0;-1.866,-1.2321,0;-.933,-.616,0;-.567,-1.9821,0;.799,-1.116,0;-2.299,-1.4821,0;
Duplicates	DB13639_m1;DB13707_m1;DB13789_m2
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13639_m1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13639_m1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13639_m1.sdf