CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15587_m4 (12528)

Formula C₄H₂O₆

MW 146.06

InChIKey DHVVKVAWLAZKCZ-AACWAINCNA-L

Entry_Date 2023-09-01

Net_Charge -4

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 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.77

logP -2.1226

PSA 115.06

MR 27.2092

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 181.32219

PM7_Total_Energy_ev -2272.22695

PM7_Electronic_Energy_ev -8735.18415

PM7_Dipole_Debye 2.721

PM7_Point_Group C2

PM7_HOMO_Energy_ev 9.36

PM7_LUMO_Energy_ev 19.212

PM7_COSMO_Area_square_ang 156.27

PM7_COSMO_Volue_cubic_ang 153.34

PM7_Electron_Affinity_ev -19.212

PM7_Ionization_Energy_ev -9.36

PM7_Energy_Gap_ev 9.852

PM7_Global_Hardness_ev 4.926

PM7_Global_Softness_ev 0.20300446609825415

PM7_Chemical_Potential_ev 14.286

PM7_Electronigativity_ev -14.286

PM7_Back_Donation_Energy_ev -1.2315

PM7_Electrophilicity_ev 20.715570036540804

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

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/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h1-2H,(H,7,8)(H,9,10)/q-2/p-2/fC4H2O6/q-4

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:3,4,1,2,7,8,5,9,6,10/E:(1,2)(3,4)(5,6)(7,8,9,10)/gE:(1,2)/F:m/E:m/CRV:5-1,6-1/rA:12cCCCCO-O-O-O-OOHH/rB:;s1;s2s3;s1;s2;s3;s4;d1;d2;s3;s4;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;-1,-3.4641,0;.366,-1.366,0;-1.866,-1.2321,0;1,0,0;-2.5,-2.5981,0;-.933,-.616,0;-.567,-1.9821,0;

Duplicates DB15587_m4;DB15587_m5

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15587_m4.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15587_m4.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15587_m4.sdf

Formula	C₄H₂O₆
MW	146.06
InChIKey	DHVVKVAWLAZKCZ-AACWAINCNA-L
Entry_Date	2023-09-01
Net_Charge	-4
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	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.77
logP	-2.1226
PSA	115.06
MR	27.2092
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	181.32219
PM7_Total_Energy_ev	-2272.22695
PM7_Electronic_Energy_ev	-8735.18415
PM7_Dipole_Debye	2.721
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	9.36
PM7_LUMO_Energy_ev	19.212
PM7_COSMO_Area_square_ang	156.27
PM7_COSMO_Volue_cubic_ang	153.34
PM7_Electron_Affinity_ev	-19.212
PM7_Ionization_Energy_ev	-9.36
PM7_Energy_Gap_ev	9.852
PM7_Global_Hardness_ev	4.926
PM7_Global_Softness_ev	0.20300446609825415
PM7_Chemical_Potential_ev	14.286
PM7_Electronigativity_ev	-14.286
PM7_Back_Donation_Energy_ev	-1.2315
PM7_Electrophilicity_ev	20.715570036540804
OPENEYE_Name	(2~{R},3~{R})-2,3-dioxidobutanedioate
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/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h1-2H,(H,7,8)(H,9,10)/q-2/p-2/fC4H2O6/q-4
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:3,4,1,2,7,8,5,9,6,10/E:(1,2)(3,4)(5,6)(7,8,9,10)/gE:(1,2)/F:m/E:m/CRV:5-1,6-1/rA:12cCCCCO-O-O-O-OOHH/rB:;s1;s2s3;s1;s2;s3;s4;d1;d2;s3;s4;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;-1,-3.4641,0;.366,-1.366,0;-1.866,-1.2321,0;1,0,0;-2.5,-2.5981,0;-.933,-.616,0;-.567,-1.9821,0;
Duplicates	DB15587_m4;DB15587_m5
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15587_m4.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15587_m4.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15587_m4.sdf