CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16084 (12817)

Formula C₆H₈O₄

MW 144.13

InChIKey WNLRTRBMVRJNCN-SLEORNBONA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.69

logP 0.716

PSA 74.6

MR 34.4996

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.85957

PM7_Total_Energy_ev -2028.28931

PM7_Electronic_Energy_ev -8445.427

PM7_Dipole_Debye 0.00112

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -2.099

PM7_LUMO_Energy_ev 9.745

PM7_COSMO_Area_square_ang 180.12

PM7_COSMO_Volue_cubic_ang 172.54

PM7_Electron_Affinity_ev -9.745

PM7_Ionization_Energy_ev 2.099

PM7_Energy_Gap_ev 11.844

PM7_Global_Hardness_ev 5.922

PM7_Global_Softness_ev 0.16886187098953057

PM7_Chemical_Potential_ev 3.823

PM7_Electronigativity_ev -3.823

PM7_Back_Donation_Energy_ev -1.4805

PM7_Electrophilicity_ev 1.2339859000337723

OPENEYE_Name hexanedioate

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

Canonical_SMILES OC(=O)CCCCC(=O)O

InChI 1/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)/p-2/fC6H8O4/q-2

InChI_3D 1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)

AuxInfo 1/1/N:5,6,3,4,1,2,7,9,8,10/E:(1,2)(3,4)(5,6)(7,8,9,10)/gE:(1,2)/F:m/E:m/rA:18nCCCCCCO-O-OOHHHHHHHH/rB:;s1;s2;s3;s4s5;s1;s2;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;-2,-5.1962,0;1,0,0;-3.5,-4.3301,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;

Duplicates DB16084

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16084.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16084.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16084.sdf

Formula	C₆H₈O₄
MW	144.13
InChIKey	WNLRTRBMVRJNCN-SLEORNBONA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.69
logP	0.716
PSA	74.6
MR	34.4996
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.85957
PM7_Total_Energy_ev	-2028.28931
PM7_Electronic_Energy_ev	-8445.427
PM7_Dipole_Debye	0.00112
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-2.099
PM7_LUMO_Energy_ev	9.745
PM7_COSMO_Area_square_ang	180.12
PM7_COSMO_Volue_cubic_ang	172.54
PM7_Electron_Affinity_ev	-9.745
PM7_Ionization_Energy_ev	2.099
PM7_Energy_Gap_ev	11.844
PM7_Global_Hardness_ev	5.922
PM7_Global_Softness_ev	0.16886187098953057
PM7_Chemical_Potential_ev	3.823
PM7_Electronigativity_ev	-3.823
PM7_Back_Donation_Energy_ev	-1.4805
PM7_Electrophilicity_ev	1.2339859000337723
OPENEYE_Name	hexanedioate
SMILES	C(=O)(CCCCC(=O)[O-])[O-]
Canonical_SMILES	OC(=O)CCCCC(=O)O
InChI	1/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)/p-2/fC6H8O4/q-2
InChI_3D	1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)
AuxInfo	1/1/N:5,6,3,4,1,2,7,9,8,10/E:(1,2)(3,4)(5,6)(7,8,9,10)/gE:(1,2)/F:m/E:m/rA:18nCCCCCCO-O-OOHHHHHHHH/rB:;s1;s2;s3;s4s5;s1;s2;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;-2,-5.1962,0;1,0,0;-3.5,-4.3301,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;
Duplicates	DB16084
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16084.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16084.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16084.sdf