CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02005 (2254)

Formula C₅H₆O₃

MW 114.1

InChIKey IWARWSDDJHGZOW-QDQILVOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.29

logP 0.2162

PSA 54.37

MR 27.6468

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.87289

PM7_Total_Energy_ev -1580.40795

PM7_Electronic_Energy_ev -6109.36941

PM7_Dipole_Debye 4.31851

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.467

PM7_LUMO_Energy_ev -1.266

PM7_COSMO_Area_square_ang 145.66

PM7_COSMO_Volue_cubic_ang 134.31

PM7_Electron_Affinity_ev 1.266

PM7_Ionization_Energy_ev 10.467

PM7_Energy_Gap_ev 9.201

PM7_Global_Hardness_ev 4.6005

PM7_Global_Softness_ev 0.2173676774263667

PM7_Chemical_Potential_ev -5.8665

PM7_Electronigativity_ev 5.8665

PM7_Back_Donation_Energy_ev -1.150125

PM7_Electrophilicity_ev 3.740443674600587

OPENEYE_Name (~{Z})-2-oxopent-3-enoic acid

SMILES C(=CC)C(=O)C(=O)O

Canonical_SMILES C/C=CC(=O)C(=O)O

InChI 1/C5H6O3/c1-2-3-4(6)5(7)8/h2-3H,1H3,(H,7,8)/f/h7H

InChI_3D 1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3H,1H3,(H,7,8)/b3-2-

AuxInfo 1/1/N:5,2,1,3,4,6,7,8/E:(7,8)/F:5,2,1,3,4,6,8,7/rA:14nCCCCCOOOHHHHHH/rB:w1;s1;s3;s2;d3;d4;s4;s1;s2;s5;s5;s5;s8;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;-1.5,-.866,0;-1.5,.866,0;1,1.7321,0;-.5,2.5981,0;.5,0,0;-.25,-1.299,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;-.25,3.0311,0;

Duplicates DB02005

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02005.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02005.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02005.sdf

Formula	C₅H₆O₃
MW	114.1
InChIKey	IWARWSDDJHGZOW-QDQILVOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.29
logP	0.2162
PSA	54.37
MR	27.6468
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.87289
PM7_Total_Energy_ev	-1580.40795
PM7_Electronic_Energy_ev	-6109.36941
PM7_Dipole_Debye	4.31851
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.467
PM7_LUMO_Energy_ev	-1.266
PM7_COSMO_Area_square_ang	145.66
PM7_COSMO_Volue_cubic_ang	134.31
PM7_Electron_Affinity_ev	1.266
PM7_Ionization_Energy_ev	10.467
PM7_Energy_Gap_ev	9.201
PM7_Global_Hardness_ev	4.6005
PM7_Global_Softness_ev	0.2173676774263667
PM7_Chemical_Potential_ev	-5.8665
PM7_Electronigativity_ev	5.8665
PM7_Back_Donation_Energy_ev	-1.150125
PM7_Electrophilicity_ev	3.740443674600587
OPENEYE_Name	(~{Z})-2-oxopent-3-enoic acid
SMILES	C(=CC)C(=O)C(=O)O
Canonical_SMILES	C/C=CC(=O)C(=O)O
InChI	1/C5H6O3/c1-2-3-4(6)5(7)8/h2-3H,1H3,(H,7,8)/f/h7H
InChI_3D	1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3H,1H3,(H,7,8)/b3-2-
AuxInfo	1/1/N:5,2,1,3,4,6,7,8/E:(7,8)/F:5,2,1,3,4,6,8,7/rA:14nCCCCCOOOHHHHHH/rB:w1;s1;s3;s2;d3;d4;s4;s1;s2;s5;s5;s5;s8;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;-1.5,-.866,0;-1.5,.866,0;1,1.7321,0;-.5,2.5981,0;.5,0,0;-.25,-1.299,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;-.25,3.0311,0;
Duplicates	DB02005
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02005.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02005.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02005.sdf