CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01759 (1992)

Formula C₆H₆O₄

MW 142.11

InChIKey BEJNERDRQOWKJM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.71

logP -0.1623

PSA 70.67

MR 33.1288

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.36039

PM7_Total_Energy_ev -1997.85219

PM7_Electronic_Energy_ev -8610.35761

PM7_Dipole_Debye 4.65763

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.545

PM7_LUMO_Energy_ev -0.757

PM7_COSMO_Area_square_ang 160.97

PM7_COSMO_Volue_cubic_ang 153.34

PM7_Electron_Affinity_ev 0.757

PM7_Ionization_Energy_ev 9.545

PM7_Energy_Gap_ev 8.788

PM7_Global_Hardness_ev 4.394

PM7_Global_Softness_ev 0.2275830678197542

PM7_Chemical_Potential_ev -5.151

PM7_Electronigativity_ev 5.151

PM7_Back_Donation_Energy_ev -1.0985

PM7_Electrophilicity_ev 3.0192081247155214

OPENEYE_Name 5-hydroxy-2-(hydroxymethyl)pyran-4-one

SMILES c1c(occ(c1=O)O)CO

Canonical_SMILES OCc1occ(c(=O)c1)O

InChI 1/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2

InChI_3D 1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2

AuxInfo 1/0/N:1,6,2,4,5,3,10,7,9,8/rA:16nCCCCCCOOOOHHHHHH/rB:;d2;d1;s1s3;s4;d5;s2s4;s3;s6;s1;s2;s6;s6;s9;s10;/rC:-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;;-1.735,2.0001,0;0,-1,0;0,2.0104,0;1.7328,-.0038,0;-2.6025,2.4976,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.9837,1.5664,0;-1.4863,2.4339,0;2.1662,.2456,0;-3.0348,2.2463,0;

Duplicates DB01759

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01759.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01759.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01759.sdf

Formula	C₆H₆O₄
MW	142.11
InChIKey	BEJNERDRQOWKJM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.71
logP	-0.1623
PSA	70.67
MR	33.1288
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.36039
PM7_Total_Energy_ev	-1997.85219
PM7_Electronic_Energy_ev	-8610.35761
PM7_Dipole_Debye	4.65763
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.545
PM7_LUMO_Energy_ev	-0.757
PM7_COSMO_Area_square_ang	160.97
PM7_COSMO_Volue_cubic_ang	153.34
PM7_Electron_Affinity_ev	0.757
PM7_Ionization_Energy_ev	9.545
PM7_Energy_Gap_ev	8.788
PM7_Global_Hardness_ev	4.394
PM7_Global_Softness_ev	0.2275830678197542
PM7_Chemical_Potential_ev	-5.151
PM7_Electronigativity_ev	5.151
PM7_Back_Donation_Energy_ev	-1.0985
PM7_Electrophilicity_ev	3.0192081247155214
OPENEYE_Name	5-hydroxy-2-(hydroxymethyl)pyran-4-one
SMILES	c1c(occ(c1=O)O)CO
Canonical_SMILES	OCc1occ(c(=O)c1)O
InChI	1/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
InChI_3D	1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
AuxInfo	1/0/N:1,6,2,4,5,3,10,7,9,8/rA:16nCCCCCCOOOOHHHHHH/rB:;d2;d1;s1s3;s4;d5;s2s4;s3;s6;s1;s2;s6;s6;s9;s10;/rC:-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;;-1.735,2.0001,0;0,-1,0;0,2.0104,0;1.7328,-.0038,0;-2.6025,2.4976,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.9837,1.5664,0;-1.4863,2.4339,0;2.1662,.2456,0;-3.0348,2.2463,0;
Duplicates	DB01759
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01759.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01759.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01759.sdf