CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14121 (11822)

Formula C₆H₈O₂

MW 112.13

InChIKey DYNKRGCMLGUEMN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.81

logP 0.878

PSA 26.3

MR 29.653

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.46681

PM7_Total_Energy_ev -1435.31288

PM7_Electronic_Energy_ev -6228.69524

PM7_Dipole_Debye 5.57526

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.429

PM7_LUMO_Energy_ev -0.367

PM7_COSMO_Area_square_ang 145.69

PM7_COSMO_Volue_cubic_ang 138.39

PM7_Electron_Affinity_ev 0.367

PM7_Ionization_Energy_ev 10.429

PM7_Energy_Gap_ev 10.062

PM7_Global_Hardness_ev 5.031

PM7_Global_Softness_ev 0.19876764062810576

PM7_Chemical_Potential_ev -5.398

PM7_Electronigativity_ev 5.398

PM7_Back_Donation_Energy_ev -1.25775

PM7_Electrophilicity_ev 2.8958859073742795

OPENEYE_Name (2~{S})-2-methyl-2,3-dihydropyran-6-one

SMILES C1=CCC(OC1=O)C

Canonical_SMILES C[C@H]1CC=CC(=O)O1

InChI 1/C6H8O2/c1-5-3-2-4-6(7)8-5/h2,4-5H,3H2,1H3

InChI_3D 1S/C6H8O2/c1-5-3-2-4-6(7)8-5/h2,4-5H,3H2,1H3/t5-/m0/s1

AuxInfo 1/0/N:6,2,4,1,5,3,7,8/rA:16cCCCCCCOOHHHHHHHH/rB:d1;s1;s2;s4;s5;d3;s3s5;s1;s2;s4;s4;s5;s6;s6;s6;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;1.4725,3.1448,0;-1.735,2.0001,0;0,2.0104,0;-1.3001,.2469,0;0,-.5,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;

Duplicates DB14121

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14121.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14121.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14121.sdf

Formula	C₆H₈O₂
MW	112.13
InChIKey	DYNKRGCMLGUEMN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.81
logP	0.878
PSA	26.3
MR	29.653
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.46681
PM7_Total_Energy_ev	-1435.31288
PM7_Electronic_Energy_ev	-6228.69524
PM7_Dipole_Debye	5.57526
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.429
PM7_LUMO_Energy_ev	-0.367
PM7_COSMO_Area_square_ang	145.69
PM7_COSMO_Volue_cubic_ang	138.39
PM7_Electron_Affinity_ev	0.367
PM7_Ionization_Energy_ev	10.429
PM7_Energy_Gap_ev	10.062
PM7_Global_Hardness_ev	5.031
PM7_Global_Softness_ev	0.19876764062810576
PM7_Chemical_Potential_ev	-5.398
PM7_Electronigativity_ev	5.398
PM7_Back_Donation_Energy_ev	-1.25775
PM7_Electrophilicity_ev	2.8958859073742795
OPENEYE_Name	(2~{S})-2-methyl-2,3-dihydropyran-6-one
SMILES	C1=CCC(OC1=O)C
Canonical_SMILES	C[C@H]1CC=CC(=O)O1
InChI	1/C6H8O2/c1-5-3-2-4-6(7)8-5/h2,4-5H,3H2,1H3
InChI_3D	1S/C6H8O2/c1-5-3-2-4-6(7)8-5/h2,4-5H,3H2,1H3/t5-/m0/s1
AuxInfo	1/0/N:6,2,4,1,5,3,7,8/rA:16cCCCCCCOOHHHHHHHH/rB:d1;s1;s2;s4;s5;d3;s3s5;s1;s2;s4;s4;s5;s6;s6;s6;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;1.4725,3.1448,0;-1.735,2.0001,0;0,2.0104,0;-1.3001,.2469,0;0,-.5,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;
Duplicates	DB14121
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14121.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14121.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14121.sdf