CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05420_m1 (5430)

Formula C₆H₅O₃

MW 125.1

InChIKey XPCTZQVDEJYUGT-YCHNWPNRNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 15

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.04

logP 0.6538

PSA 50.44

MR 31.967

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.12723

PM7_Total_Energy_ev -1690.77176

PM7_Electronic_Energy_ev -6984.77849

PM7_Dipole_Debye 7.11811

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -3.177

PM7_LUMO_Energy_ev 4.159

PM7_COSMO_Area_square_ang 147.71

PM7_COSMO_Volue_cubic_ang 140.13

PM7_Electron_Affinity_ev -4.159

PM7_Ionization_Energy_ev 3.177

PM7_Energy_Gap_ev 7.336

PM7_Global_Hardness_ev 3.668

PM7_Global_Softness_ev 0.27262813522355506

PM7_Chemical_Potential_ev 0.491

PM7_Electronigativity_ev -0.491

PM7_Back_Donation_Energy_ev -0.917

PM7_Electrophilicity_ev 0.03286273173391494

OPENEYE_Name 2-methyl-4-oxo-pyran-3-olate

SMILES c1coc(c(c1=O)[O-])C

Canonical_SMILES O=c1ccoc(c1O)C

InChI 1/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3/p-1/fC6H5O3/h8h/q-1

InChI_3D 1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3

AuxInfo 1/1/N:6,1,2,4,5,3,8,7,9/F:m/rA:14nCCCCCCO-OOHHHHH/rB:d1;;d3;s1s3;s4;s3;d5;s2s4;s1;s2;s6;s6;s6;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;1.735,2.0001,0;1.7328,-.0038,0;0,-1,0;0,2.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;

Duplicates DB05420_m1;DB05420_m2;DB05420_m3;DB15598_m1;DB15598_m3;DB15598_m4

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05420_m1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05420_m1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05420_m1.sdf

Formula	C₆H₅O₃
MW	125.1
InChIKey	XPCTZQVDEJYUGT-YCHNWPNRNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	15
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.04
logP	0.6538
PSA	50.44
MR	31.967
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.12723
PM7_Total_Energy_ev	-1690.77176
PM7_Electronic_Energy_ev	-6984.77849
PM7_Dipole_Debye	7.11811
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-3.177
PM7_LUMO_Energy_ev	4.159
PM7_COSMO_Area_square_ang	147.71
PM7_COSMO_Volue_cubic_ang	140.13
PM7_Electron_Affinity_ev	-4.159
PM7_Ionization_Energy_ev	3.177
PM7_Energy_Gap_ev	7.336
PM7_Global_Hardness_ev	3.668
PM7_Global_Softness_ev	0.27262813522355506
PM7_Chemical_Potential_ev	0.491
PM7_Electronigativity_ev	-0.491
PM7_Back_Donation_Energy_ev	-0.917
PM7_Electrophilicity_ev	0.03286273173391494
OPENEYE_Name	2-methyl-4-oxo-pyran-3-olate
SMILES	c1coc(c(c1=O)[O-])C
Canonical_SMILES	O=c1ccoc(c1O)C
InChI	1/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3/p-1/fC6H5O3/h8h/q-1
InChI_3D	1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3
AuxInfo	1/1/N:6,1,2,4,5,3,8,7,9/F:m/rA:14nCCCCCCO-OOHHHHH/rB:d1;;d3;s1s3;s4;s3;d5;s2s4;s1;s2;s6;s6;s6;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;1.735,2.0001,0;1.7328,-.0038,0;0,-1,0;0,2.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;
Duplicates	DB05420_m1;DB05420_m2;DB05420_m3;DB15598_m1;DB15598_m3;DB15598_m4
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05420_m1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05420_m1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05420_m1.sdf