CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13331_t1 (11070)

Formula C₉H₁₃NO₂

MW 167.21

InChIKey PXOUWIIMEOTTMM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

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 1.18

logP 0.7986

PSA 46.5

MR 50.414

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.42812

PM7_Total_Energy_ev -2057.67994

PM7_Electronic_Energy_ev -11896.77207

PM7_Dipole_Debye 2.97679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.057

PM7_LUMO_Energy_ev -0.931

PM7_COSMO_Area_square_ang 190.7

PM7_COSMO_Volue_cubic_ang 212.78

PM7_Electron_Affinity_ev 0.931

PM7_Ionization_Energy_ev 10.057

PM7_Energy_Gap_ev 9.126

PM7_Global_Hardness_ev 4.563

PM7_Global_Softness_ev 0.21915406530791146

PM7_Chemical_Potential_ev -5.494

PM7_Electronigativity_ev 5.494

PM7_Back_Donation_Energy_ev -1.14075

PM7_Electrophilicity_ev 3.307477098400175

OPENEYE_Name 5,5-diethyl-3~{H}-pyridine-4,6-dione

SMILES C1C=NC(=O)C(C1=O)(CC)CC

Canonical_SMILES CCC1(CC)C(=O)CC=NC1=O

InChI 1/C9H13NO2/c1-3-9(4-2)7(11)5-6-10-8(9)12/h6H,3-5H2,1-2H3

InChI_3D 1S/C9H13NO2/c1-3-9(4-2)7(11)5-6-10-8(9)12/h6H,3-5H2,1-2H3

AuxInfo 1/0/N:6,7,8,9,1,2,3,4,5,10,11,12/E:(1,2)(3,4)/rA:25nCCCCCCCCCNOOHHHHHHHHHHHHH/rB:s1;s1;;s3s4;;;s5s6;s5s7;d2s4;d3;d4;s1;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;/rC:-.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;.8675,.4975,0;2.8375,.8429,0;1.8031,-2.0885,0;1.8525,.6702,0;1.4629,-1.1481,0;0,2.0104,0;0,-1,0;1.735,2.0001,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3012,1.7514,0;2.9238,.3504,0;2.7511,1.3354,0;3.3299,.9292,0;2.2732,-1.9184,0;1.3329,-2.2586,0;1.9732,-2.5586,0;1.7661,1.1627,0;1.9388,.1777,0;.9927,-1.3182,0;1.933,-.978,0;

Duplicates DB13331_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13331_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13331_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13331_t1.sdf

Formula	C₉H₁₃NO₂
MW	167.21
InChIKey	PXOUWIIMEOTTMM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
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	1.18
logP	0.7986
PSA	46.5
MR	50.414
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.42812
PM7_Total_Energy_ev	-2057.67994
PM7_Electronic_Energy_ev	-11896.77207
PM7_Dipole_Debye	2.97679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.057
PM7_LUMO_Energy_ev	-0.931
PM7_COSMO_Area_square_ang	190.7
PM7_COSMO_Volue_cubic_ang	212.78
PM7_Electron_Affinity_ev	0.931
PM7_Ionization_Energy_ev	10.057
PM7_Energy_Gap_ev	9.126
PM7_Global_Hardness_ev	4.563
PM7_Global_Softness_ev	0.21915406530791146
PM7_Chemical_Potential_ev	-5.494
PM7_Electronigativity_ev	5.494
PM7_Back_Donation_Energy_ev	-1.14075
PM7_Electrophilicity_ev	3.307477098400175
OPENEYE_Name	5,5-diethyl-3~{H}-pyridine-4,6-dione
SMILES	C1C=NC(=O)C(C1=O)(CC)CC
Canonical_SMILES	CCC1(CC)C(=O)CC=NC1=O
InChI	1/C9H13NO2/c1-3-9(4-2)7(11)5-6-10-8(9)12/h6H,3-5H2,1-2H3
InChI_3D	1S/C9H13NO2/c1-3-9(4-2)7(11)5-6-10-8(9)12/h6H,3-5H2,1-2H3
AuxInfo	1/0/N:6,7,8,9,1,2,3,4,5,10,11,12/E:(1,2)(3,4)/rA:25nCCCCCCCCCNOOHHHHHHHHHHHHH/rB:s1;s1;;s3s4;;;s5s6;s5s7;d2s4;d3;d4;s1;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;/rC:-.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;.8675,.4975,0;2.8375,.8429,0;1.8031,-2.0885,0;1.8525,.6702,0;1.4629,-1.1481,0;0,2.0104,0;0,-1,0;1.735,2.0001,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3012,1.7514,0;2.9238,.3504,0;2.7511,1.3354,0;3.3299,.9292,0;2.2732,-1.9184,0;1.3329,-2.2586,0;1.9732,-2.5586,0;1.7661,1.1627,0;1.9388,.1777,0;.9927,-1.3182,0;1.933,-.978,0;
Duplicates	DB13331_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13331_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13331_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13331_t1.sdf