CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16921_t0 (13207)

Formula C₄H₄O₅

MW 132.07

InChIKey KHPXUQMNIQBQEV-HJYFZBQUNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.9

logP -0.8852

PSA 91.67

MR 25.0856

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.19292

PM7_Total_Energy_ev -2022.04898

PM7_Electronic_Energy_ev -7864.05393

PM7_Dipole_Debye 1.6508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.92

PM7_LUMO_Energy_ev -1.041

PM7_COSMO_Area_square_ang 145.35

PM7_COSMO_Volue_cubic_ang 137.18

PM7_Electron_Affinity_ev 1.041

PM7_Ionization_Energy_ev 10.92

PM7_Energy_Gap_ev 9.879

PM7_Global_Hardness_ev 4.9395

PM7_Global_Softness_ev 0.20244964065188784

PM7_Chemical_Potential_ev -5.9805

PM7_Electronigativity_ev 5.9805

PM7_Back_Donation_Energy_ev -1.234875

PM7_Electrophilicity_ev 3.6204454145156393

OPENEYE_Name 2-oxobutanedioic acid

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)/f/h6,8H

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

AuxInfo 1/1/N:4,1,3,2,5,7,9,6,8/E:(6,7)(8,9)/F:4,1,3,2,5,9,7,8,6/rA:13nCCCCOOOOOHHHH/rB:s1;;s1s3;d1;d2;d3;s2;s3;s4;s4;s8;s9;/rC:;-.5,-.866,0;-1,1.7321,0;-.5,.866,0;1,0,0;-1.5,-.866,0;-.5,2.5981,0;0,-1.7321,0;-2,1.7321,0;-.933,.616,0;-.067,1.116,0;-.25,-2.1651,0;-2.25,2.1651,0;

Duplicates DB16921_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16921_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16921_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16921_t0.sdf

Formula	C₄H₄O₅
MW	132.07
InChIKey	KHPXUQMNIQBQEV-HJYFZBQUNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.9
logP	-0.8852
PSA	91.67
MR	25.0856
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.19292
PM7_Total_Energy_ev	-2022.04898
PM7_Electronic_Energy_ev	-7864.05393
PM7_Dipole_Debye	1.6508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.92
PM7_LUMO_Energy_ev	-1.041
PM7_COSMO_Area_square_ang	145.35
PM7_COSMO_Volue_cubic_ang	137.18
PM7_Electron_Affinity_ev	1.041
PM7_Ionization_Energy_ev	10.92
PM7_Energy_Gap_ev	9.879
PM7_Global_Hardness_ev	4.9395
PM7_Global_Softness_ev	0.20244964065188784
PM7_Chemical_Potential_ev	-5.9805
PM7_Electronigativity_ev	5.9805
PM7_Back_Donation_Energy_ev	-1.234875
PM7_Electrophilicity_ev	3.6204454145156393
OPENEYE_Name	2-oxobutanedioic acid
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)/f/h6,8H
InChI_3D	1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)
AuxInfo	1/1/N:4,1,3,2,5,7,9,6,8/E:(6,7)(8,9)/F:4,1,3,2,5,9,7,8,6/rA:13nCCCCOOOOOHHHH/rB:s1;;s1s3;d1;d2;d3;s2;s3;s4;s4;s8;s9;/rC:;-.5,-.866,0;-1,1.7321,0;-.5,.866,0;1,0,0;-1.5,-.866,0;-.5,2.5981,0;0,-1.7321,0;-2,1.7321,0;-.933,.616,0;-.067,1.116,0;-.25,-2.1651,0;-2.25,2.1651,0;
Duplicates	DB16921_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16921_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16921_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16921_t0.sdf