CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15816_m2 (12622)

Formula C₆H₇O₄

MW 143.12

InChIKey XLYMOEINVGRTEX-NALBZKNLNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.71

logP 0.1903

PSA 63.6

MR 33.5388

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.73427

PM7_Total_Energy_ev -2014.47602

PM7_Electronic_Energy_ev -8372.74573

PM7_Dipole_Debye 14.54989

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.037

PM7_LUMO_Energy_ev 3.311

PM7_COSMO_Area_square_ang 178.8

PM7_COSMO_Volue_cubic_ang 166.73

PM7_Electron_Affinity_ev -3.311

PM7_Ionization_Energy_ev 5.037

PM7_Energy_Gap_ev 8.348

PM7_Global_Hardness_ev 4.174

PM7_Global_Softness_ev 0.23957834211787254

PM7_Chemical_Potential_ev -0.863

PM7_Electronigativity_ev 0.863

PM7_Back_Donation_Energy_ev -1.0435

PM7_Electrophilicity_ev 0.08921526114039291

OPENEYE_Name (~{E})-4-ethoxy-4-oxo-but-2-enoate

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

Canonical_SMILES CCOC(=O)/C=C/C(=O)O

InChI 1/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8)/p-1/fC6H7O4/q-1

InChI_3D 1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8)/b4-3+

AuxInfo 1/1/N:5,6,1,2,3,4,7,8,9,10/E:(7,8)/F:m/E:m/rA:17nCCCCCCO-OOOHHHHHHH/rB:w1;s1;s2;;s5;s3;d3;d4;s4s6;s1;s2;s5;s5;s5;s6;s6;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-4,-1.7321,0;-3,-1.7321,0;0,1.7321,0;-1.5,.866,0;-2,0,0;-2,-1.7321,0;.5,0,0;-.25,-1.299,0;-4,-1.2321,0;-4,-2.2321,0;-4.5,-1.7321,0;-3,-2.2321,0;-3,-1.2321,0;

Duplicates DB15816_m2;DB15816_m3;DB15817_m2;DB15817_m3;DB15818_m2;DB15818_m3

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15816_m2.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15816_m2.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15816_m2.sdf

Formula	C₆H₇O₄
MW	143.12
InChIKey	XLYMOEINVGRTEX-NALBZKNLNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.71
logP	0.1903
PSA	63.6
MR	33.5388
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.73427
PM7_Total_Energy_ev	-2014.47602
PM7_Electronic_Energy_ev	-8372.74573
PM7_Dipole_Debye	14.54989
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.037
PM7_LUMO_Energy_ev	3.311
PM7_COSMO_Area_square_ang	178.8
PM7_COSMO_Volue_cubic_ang	166.73
PM7_Electron_Affinity_ev	-3.311
PM7_Ionization_Energy_ev	5.037
PM7_Energy_Gap_ev	8.348
PM7_Global_Hardness_ev	4.174
PM7_Global_Softness_ev	0.23957834211787254
PM7_Chemical_Potential_ev	-0.863
PM7_Electronigativity_ev	0.863
PM7_Back_Donation_Energy_ev	-1.0435
PM7_Electrophilicity_ev	0.08921526114039291
OPENEYE_Name	(~{E})-4-ethoxy-4-oxo-but-2-enoate
SMILES	C(=CC(=O)OCC)C(=O)[O-]
Canonical_SMILES	CCOC(=O)/C=C/C(=O)O
InChI	1/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8)/p-1/fC6H7O4/q-1
InChI_3D	1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8)/b4-3+
AuxInfo	1/1/N:5,6,1,2,3,4,7,8,9,10/E:(7,8)/F:m/E:m/rA:17nCCCCCCO-OOOHHHHHHH/rB:w1;s1;s2;;s5;s3;d3;d4;s4s6;s1;s2;s5;s5;s5;s6;s6;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-4,-1.7321,0;-3,-1.7321,0;0,1.7321,0;-1.5,.866,0;-2,0,0;-2,-1.7321,0;.5,0,0;-.25,-1.299,0;-4,-1.2321,0;-4,-2.2321,0;-4.5,-1.7321,0;-3,-2.2321,0;-3,-1.2321,0;
Duplicates	DB15816_m2;DB15816_m3;DB15817_m2;DB15817_m3;DB15818_m2;DB15818_m3
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15816_m2.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15816_m2.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15816_m2.sdf