CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02637_t1 (2918)

Formula C₄H₂O₅

MW 130.06

InChIKey UWYVPFMHMJIBHE-HYTAVQEBNA-L

Entry_Date 2023-09-01

Net_Charge -2

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 3

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 -0.23

logP -0.4025

PSA 94.83

MR 25.9834

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.38732

PM7_Total_Energy_ev -1995.48007

PM7_Electronic_Energy_ev -7212.59384

PM7_Dipole_Debye 1.3357

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -1.387

PM7_LUMO_Energy_ev 8.364

PM7_COSMO_Area_square_ang 143.07

PM7_COSMO_Volue_cubic_ang 131.49

PM7_Electron_Affinity_ev -8.364

PM7_Ionization_Energy_ev 1.387

PM7_Energy_Gap_ev 9.751

PM7_Global_Hardness_ev 4.8755

PM7_Global_Softness_ev 0.20510716849553892

PM7_Chemical_Potential_ev 3.4885

PM7_Electronigativity_ev -3.4885

PM7_Back_Donation_Energy_ev -1.218875

PM7_Electrophilicity_ev 1.2480394062147473

OPENEYE_Name (~{Z})-2-hydroxybut-2-enedioate

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

Canonical_SMILES OC(=O)/C=C(/C(=O)O)O

InChI 1/C4H4O5/c5-2(4(8)9)1-3(6)7/h1,5H,(H,6,7)(H,8,9)/p-2/fC4H2O5/q-2

InChI_3D 1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1,5H,(H,6,7)(H,8,9)/b2-1-

AuxInfo 1/1/N:4,1,3,2,6,5,8,7,9/E:(6,7)(8,9)/F:m/E:m/rA:11nCCCCOOOO-O-HH/rB:s1;;w1s3;d3;s1;d2;s3;s2;s4;s6;/rC:;-.5,-.866,0;1.5,-.866,0;1,0,0;1,-1.7321,0;-.5,.866,0;-1.5,-.866,0;2.5,-.866,0;0,-1.7321,0;1.25,.433,0;-.25,1.299,0;

Duplicates DB02637_t1;DB16921_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02637_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02637_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02637_t1.sdf

Formula	C₄H₂O₅
MW	130.06
InChIKey	UWYVPFMHMJIBHE-HYTAVQEBNA-L
Entry_Date	2023-09-01
Net_Charge	-2
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	3
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	-0.23
logP	-0.4025
PSA	94.83
MR	25.9834
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.38732
PM7_Total_Energy_ev	-1995.48007
PM7_Electronic_Energy_ev	-7212.59384
PM7_Dipole_Debye	1.3357
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-1.387
PM7_LUMO_Energy_ev	8.364
PM7_COSMO_Area_square_ang	143.07
PM7_COSMO_Volue_cubic_ang	131.49
PM7_Electron_Affinity_ev	-8.364
PM7_Ionization_Energy_ev	1.387
PM7_Energy_Gap_ev	9.751
PM7_Global_Hardness_ev	4.8755
PM7_Global_Softness_ev	0.20510716849553892
PM7_Chemical_Potential_ev	3.4885
PM7_Electronigativity_ev	-3.4885
PM7_Back_Donation_Energy_ev	-1.218875
PM7_Electrophilicity_ev	1.2480394062147473
OPENEYE_Name	(~{Z})-2-hydroxybut-2-enedioate
SMILES	C(=CC(=O)[O-])(C(=O)[O-])O
Canonical_SMILES	OC(=O)/C=C(/C(=O)O)O
InChI	1/C4H4O5/c5-2(4(8)9)1-3(6)7/h1,5H,(H,6,7)(H,8,9)/p-2/fC4H2O5/q-2
InChI_3D	1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1,5H,(H,6,7)(H,8,9)/b2-1-
AuxInfo	1/1/N:4,1,3,2,6,5,8,7,9/E:(6,7)(8,9)/F:m/E:m/rA:11nCCCCOOOO-O-HH/rB:s1;;w1s3;d3;s1;d2;s3;s2;s4;s6;/rC:;-.5,-.866,0;1.5,-.866,0;1,0,0;1,-1.7321,0;-.5,.866,0;-1.5,-.866,0;2.5,-.866,0;0,-1.7321,0;1.25,.433,0;-.25,1.299,0;
Duplicates	DB02637_t1;DB16921_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02637_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02637_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02637_t1.sdf