CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14219 (11877)

Formula C₅H₆O₄

MW 130.1

InChIKey NKHAVTQWNUWKEO-BRMMOCHJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.4

logP -0.1998

PSA 63.6

MR 28.7318

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.92054

PM7_Total_Energy_ev -1876.11586

PM7_Electronic_Energy_ev -7383.88197

PM7_Dipole_Debye 0.97856

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.269

PM7_LUMO_Energy_ev -1.364

PM7_COSMO_Area_square_ang 160.2

PM7_COSMO_Volue_cubic_ang 147.48

PM7_Electron_Affinity_ev 1.364

PM7_Ionization_Energy_ev 11.269

PM7_Energy_Gap_ev 9.905

PM7_Global_Hardness_ev 4.9525

PM7_Global_Softness_ev 0.20191822311963656

PM7_Chemical_Potential_ev -6.3165

PM7_Electronigativity_ev 6.3165

PM7_Back_Donation_Energy_ev -1.238125

PM7_Electrophilicity_ev 4.028084023220596

OPENEYE_Name (~{E})-4-methoxy-4-oxo-but-2-enoic acid

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

Canonical_SMILES COC(=O)/C=C/C(=O)O

InChI 1/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)/f/h6H

InChI_3D 1S/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)/b3-2+

AuxInfo 1/1/N:5,1,2,3,4,6,8,7,9/E:(6,7)/F:5,1,2,3,4,8,6,7,9/rA:15nCCCCCOOOOHHHHHH/rB:w1;s1;s2;;d3;d4;s3;s4s5;s1;s2;s5;s5;s5;s8;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-3,-1.7321,0;-1.5,.866,0;-2,0,0;0,1.7321,0;-2,-1.7321,0;.5,0,0;-.25,-1.299,0;-3,-1.2321,0;-3,-2.2321,0;-3.5,-1.7321,0;-.25,2.1651,0;

Duplicates DB14219

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14219.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14219.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14219.sdf

Formula	C₅H₆O₄
MW	130.1
InChIKey	NKHAVTQWNUWKEO-BRMMOCHJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.4
logP	-0.1998
PSA	63.6
MR	28.7318
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.92054
PM7_Total_Energy_ev	-1876.11586
PM7_Electronic_Energy_ev	-7383.88197
PM7_Dipole_Debye	0.97856
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.269
PM7_LUMO_Energy_ev	-1.364
PM7_COSMO_Area_square_ang	160.2
PM7_COSMO_Volue_cubic_ang	147.48
PM7_Electron_Affinity_ev	1.364
PM7_Ionization_Energy_ev	11.269
PM7_Energy_Gap_ev	9.905
PM7_Global_Hardness_ev	4.9525
PM7_Global_Softness_ev	0.20191822311963656
PM7_Chemical_Potential_ev	-6.3165
PM7_Electronigativity_ev	6.3165
PM7_Back_Donation_Energy_ev	-1.238125
PM7_Electrophilicity_ev	4.028084023220596
OPENEYE_Name	(~{E})-4-methoxy-4-oxo-but-2-enoic acid
SMILES	C(=CC(=O)OC)C(=O)O
Canonical_SMILES	COC(=O)/C=C/C(=O)O
InChI	1/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)/f/h6H
InChI_3D	1S/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)/b3-2+
AuxInfo	1/1/N:5,1,2,3,4,6,8,7,9/E:(6,7)/F:5,1,2,3,4,8,6,7,9/rA:15nCCCCCOOOOHHHHHH/rB:w1;s1;s2;;d3;d4;s3;s4s5;s1;s2;s5;s5;s5;s8;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-3,-1.7321,0;-1.5,.866,0;-2,0,0;0,1.7321,0;-2,-1.7321,0;.5,0,0;-.25,-1.299,0;-3,-1.2321,0;-3,-2.2321,0;-3.5,-1.7321,0;-.25,2.1651,0;
Duplicates	DB14219
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14219.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14219.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14219.sdf