CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03343_t0 (3627)

Formula C₄H₄O₅

MW 132.07

InChIKey QFBHYOKSQPPXHZ-SXKMHEQCNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 15

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.61

logP -0.6107

PSA 97.99

MR 26.9452

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.64216

PM7_Total_Energy_ev -2022.10316

PM7_Electronic_Energy_ev -7699.91169

PM7_Dipole_Debye 3.95492

PM7_Point_Group C1

PM7_HOMO_Energy_ev 0.22

PM7_LUMO_Energy_ev 10.328

PM7_COSMO_Area_square_ang 148.35

PM7_COSMO_Volue_cubic_ang 138.66

PM7_Electron_Affinity_ev -10.328

PM7_Ionization_Energy_ev -0.22

PM7_Energy_Gap_ev 10.108

PM7_Global_Hardness_ev 5.054

PM7_Global_Softness_ev 0.19786307874950534

PM7_Chemical_Potential_ev 5.274

PM7_Electronigativity_ev -5.274

PM7_Back_Donation_Energy_ev -1.2635

PM7_Electrophilicity_ev 2.751788286505738

OPENEYE_Name (~{Z},2~{R})-2,4-dihydroxy-4-oxido-but-3-enoate

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

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

InChI 1/C4H6O5/c5-2(4(8)9)1-3(6)7/h1-2,5-7H,(H,8,9)/p-2/fC4H4O5/h6h/q-2

InChI_3D 1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h1-2,5-7H,(H,8,9)/t2-/m1/s1

AuxInfo 1/1/N:1,4,2,3,9,5,8,6,7/E:(6,7)(8,9)/F:m/E:(8,9)/rA:13cCCCCO-O-OOOHHHH/rB:w1;;s1s3;s2;s3;d3;s2;s4;s1;s4;s8;s9;/rC:;-.5,-.866,0;-1,1.7321,0;-.5,.866,0;-1.5,-.866,0;-.5,2.5981,0;-2,1.7321,0;0,-1.7321,0;.366,1.366,0;.5,0,0;-.933,.616,0;-.25,-2.1651,0;.799,1.116,0;

Duplicates DB03343_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03343_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03343_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03343_t0.sdf

Formula	C₄H₄O₅
MW	132.07
InChIKey	QFBHYOKSQPPXHZ-SXKMHEQCNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	15
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.61
logP	-0.6107
PSA	97.99
MR	26.9452
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.64216
PM7_Total_Energy_ev	-2022.10316
PM7_Electronic_Energy_ev	-7699.91169
PM7_Dipole_Debye	3.95492
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	0.22
PM7_LUMO_Energy_ev	10.328
PM7_COSMO_Area_square_ang	148.35
PM7_COSMO_Volue_cubic_ang	138.66
PM7_Electron_Affinity_ev	-10.328
PM7_Ionization_Energy_ev	-0.22
PM7_Energy_Gap_ev	10.108
PM7_Global_Hardness_ev	5.054
PM7_Global_Softness_ev	0.19786307874950534
PM7_Chemical_Potential_ev	5.274
PM7_Electronigativity_ev	-5.274
PM7_Back_Donation_Energy_ev	-1.2635
PM7_Electrophilicity_ev	2.751788286505738
OPENEYE_Name	(~{Z},2~{R})-2,4-dihydroxy-4-oxido-but-3-enoate
SMILES	C(=C([O-])O)C(C(=O)[O-])O
Canonical_SMILES	OC(=C[C@H](C(=O)O)O)O
InChI	1/C4H6O5/c5-2(4(8)9)1-3(6)7/h1-2,5-7H,(H,8,9)/p-2/fC4H4O5/h6h/q-2
InChI_3D	1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h1-2,5-7H,(H,8,9)/t2-/m1/s1
AuxInfo	1/1/N:1,4,2,3,9,5,8,6,7/E:(6,7)(8,9)/F:m/E:(8,9)/rA:13cCCCCO-O-OOOHHHH/rB:w1;;s1s3;s2;s3;d3;s2;s4;s1;s4;s8;s9;/rC:;-.5,-.866,0;-1,1.7321,0;-.5,.866,0;-1.5,-.866,0;-.5,2.5981,0;-2,1.7321,0;0,-1.7321,0;.366,1.366,0;.5,0,0;-.933,.616,0;-.25,-2.1651,0;.799,1.116,0;
Duplicates	DB03343_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03343_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03343_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03343_t0.sdf