CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02637_t0 (2917)

Formula C₄H₃O₅

MW 131.06

InChIKey KHPXUQMNIQBQEV-DWEQGZOCNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 13

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.53

logP -0.8852

PSA 91.67

MR 25.0856

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -256.76118

PM7_Total_Energy_ev -2010.95254

PM7_Electronic_Energy_ev -7713.18992

PM7_Dipole_Debye 3.53532

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.075

PM7_LUMO_Energy_ev 3.445

PM7_COSMO_Area_square_ang 139.76

PM7_COSMO_Volue_cubic_ang 130.32

PM7_Electron_Affinity_ev -3.445

PM7_Ionization_Energy_ev 6.075

PM7_Energy_Gap_ev 9.52

PM7_Global_Hardness_ev 4.76

PM7_Global_Softness_ev 0.21008403361344538

PM7_Chemical_Potential_ev -1.315

PM7_Electronigativity_ev 1.315

PM7_Back_Donation_Energy_ev -1.19

PM7_Electrophilicity_ev 0.18164128151260503

OPENEYE_Name 4-hydroxy-3,4-dioxo-butanoate

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

Canonical_SMILES OC(=O)CC(=O)C(=O)O

InChI 1/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)/p-1/fC4H3O5/h8H/q-1

InChI_3D 1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)

AuxInfo 1/1/N:4,1,3,2,6,5,8,7,9/E:(6,7)(8,9)/F:4,1,3,2,6,5,8,9,7/E:(6,7)/rA:12nCCCCO-OOOOHHH/rB:s1;;s1s3;s3;d1;d2;d3;s2;s4;s4;s9;/rC:;-.5,-.866,0;-1,1.7321,0;-.5,.866,0;-2,1.7321,0;1,0,0;-1.5,-.866,0;-.5,2.5981,0;0,-1.7321,0;-.933,.616,0;-.067,1.116,0;-.25,-2.1651,0;

Duplicates DB02637_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02637_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02637_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02637_t0.sdf

Formula	C₄H₃O₅
MW	131.06
InChIKey	KHPXUQMNIQBQEV-DWEQGZOCNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	13
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.53
logP	-0.8852
PSA	91.67
MR	25.0856
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-256.76118
PM7_Total_Energy_ev	-2010.95254
PM7_Electronic_Energy_ev	-7713.18992
PM7_Dipole_Debye	3.53532
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.075
PM7_LUMO_Energy_ev	3.445
PM7_COSMO_Area_square_ang	139.76
PM7_COSMO_Volue_cubic_ang	130.32
PM7_Electron_Affinity_ev	-3.445
PM7_Ionization_Energy_ev	6.075
PM7_Energy_Gap_ev	9.52
PM7_Global_Hardness_ev	4.76
PM7_Global_Softness_ev	0.21008403361344538
PM7_Chemical_Potential_ev	-1.315
PM7_Electronigativity_ev	1.315
PM7_Back_Donation_Energy_ev	-1.19
PM7_Electrophilicity_ev	0.18164128151260503
OPENEYE_Name	4-hydroxy-3,4-dioxo-butanoate
SMILES	C(=O)(C(=O)O)CC(=O)[O-]
Canonical_SMILES	OC(=O)CC(=O)C(=O)O
InChI	1/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)/p-1/fC4H3O5/h8H/q-1
InChI_3D	1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)
AuxInfo	1/1/N:4,1,3,2,6,5,8,7,9/E:(6,7)(8,9)/F:4,1,3,2,6,5,8,9,7/E:(6,7)/rA:12nCCCCO-OOOOHHH/rB:s1;;s1s3;s3;d1;d2;d3;s2;s4;s4;s9;/rC:;-.5,-.866,0;-1,1.7321,0;-.5,.866,0;-2,1.7321,0;1,0,0;-1.5,-.866,0;-.5,2.5981,0;0,-1.7321,0;-.933,.616,0;-.067,1.116,0;-.25,-2.1651,0;
Duplicates	DB02637_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02637_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02637_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02637_t0.sdf