CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08228 (7798)

Formula C₁₃H₁₅NO₃

MW 233.27

InChIKey FTGZPMFPUDKJBX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 1.8641

PSA 40.46

MR 67.42

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.69559

PM7_Total_Energy_ev -2870.48508

PM7_Electronic_Energy_ev -18898.48336

PM7_Dipole_Debye 5.15518

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.769

PM7_LUMO_Energy_ev -0.759

PM7_COSMO_Area_square_ang 251.49

PM7_COSMO_Volue_cubic_ang 280.51

PM7_Electron_Affinity_ev 0.759

PM7_Ionization_Energy_ev 8.769

PM7_Energy_Gap_ev 8.01

PM7_Global_Hardness_ev 4.005

PM7_Global_Softness_ev 0.24968789013732834

PM7_Chemical_Potential_ev -4.764

PM7_Electronigativity_ev 4.764

PM7_Back_Donation_Energy_ev -1.00125

PM7_Electrophilicity_ev 2.833420224719101

OPENEYE_Name 5,8-dimethoxy-1,4-dimethyl-quinolin-2-one

SMILES c1cc(c2c(c1OC)c(cc(=O)n2C)C)OC

Canonical_SMILES COc1ccc(c2c1c(C)cc(=O)n2C)OC

InChI 1/C13H15NO3/c1-8-7-11(15)14(2)13-10(17-4)6-5-9(16-3)12(8)13/h5-7H,1-4H3

InChI_3D 1S/C13H15NO3/c1-8-7-11(15)14(2)13-10(17-4)6-5-9(16-3)12(8)13/h5-7H,1-4H3

AuxInfo 1/0/N:10,11,12,13,1,2,7,8,5,6,9,3,4,14,15,16,17/rA:32nCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s3d7;s7;s8;;;;s4s9s11;d9;s5s12;s6s13;s1;s2;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;0,1.0089,0;1.7371,0,0;1.7414,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;2.5983,-1.5053,0;2.6154,2.5125,0;.0063,-2.0002,0;.0047,3.0185,0;2.6125,1.5125,0;4.3535,1.4968,0;.8718,-1.4993,0;.8707,2.5185,0;-.4326,-.2506,0;-.4338,1.2576,0;3.9121,-.2597,0;3.0983,-1.5081,0;2.0983,-1.5025,0;2.5955,-2.0053,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;.2567,-2.433,0;-.2442,-1.5675,0;-.4265,-2.2507,0;.2547,3.4515,0;-.2453,2.5855,0;-.4283,3.2685,0;

Duplicates DB08228

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08228.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08228.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08228.sdf

Formula	C₁₃H₁₅NO₃
MW	233.27
InChIKey	FTGZPMFPUDKJBX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	1.8641
PSA	40.46
MR	67.42
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.69559
PM7_Total_Energy_ev	-2870.48508
PM7_Electronic_Energy_ev	-18898.48336
PM7_Dipole_Debye	5.15518
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.769
PM7_LUMO_Energy_ev	-0.759
PM7_COSMO_Area_square_ang	251.49
PM7_COSMO_Volue_cubic_ang	280.51
PM7_Electron_Affinity_ev	0.759
PM7_Ionization_Energy_ev	8.769
PM7_Energy_Gap_ev	8.01
PM7_Global_Hardness_ev	4.005
PM7_Global_Softness_ev	0.24968789013732834
PM7_Chemical_Potential_ev	-4.764
PM7_Electronigativity_ev	4.764
PM7_Back_Donation_Energy_ev	-1.00125
PM7_Electrophilicity_ev	2.833420224719101
OPENEYE_Name	5,8-dimethoxy-1,4-dimethyl-quinolin-2-one
SMILES	c1cc(c2c(c1OC)c(cc(=O)n2C)C)OC
Canonical_SMILES	COc1ccc(c2c1c(C)cc(=O)n2C)OC
InChI	1/C13H15NO3/c1-8-7-11(15)14(2)13-10(17-4)6-5-9(16-3)12(8)13/h5-7H,1-4H3
InChI_3D	1S/C13H15NO3/c1-8-7-11(15)14(2)13-10(17-4)6-5-9(16-3)12(8)13/h5-7H,1-4H3
AuxInfo	1/0/N:10,11,12,13,1,2,7,8,5,6,9,3,4,14,15,16,17/rA:32nCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s3d7;s7;s8;;;;s4s9s11;d9;s5s12;s6s13;s1;s2;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;0,1.0089,0;1.7371,0,0;1.7414,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;2.5983,-1.5053,0;2.6154,2.5125,0;.0063,-2.0002,0;.0047,3.0185,0;2.6125,1.5125,0;4.3535,1.4968,0;.8718,-1.4993,0;.8707,2.5185,0;-.4326,-.2506,0;-.4338,1.2576,0;3.9121,-.2597,0;3.0983,-1.5081,0;2.0983,-1.5025,0;2.5955,-2.0053,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;.2567,-2.433,0;-.2442,-1.5675,0;-.4265,-2.2507,0;.2547,3.4515,0;-.2453,2.5855,0;-.4283,3.2685,0;
Duplicates	DB08228
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08228.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08228.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08228.sdf