CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13331_t0 (11069)

Formula C₉H₁₃NO₂

MW 167.21

InChIKey NZASCBIBXNPDMH-KZFATGLANA-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 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.87

logP 1.3342

PSA 46.17

MR 49.6457

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.41463

PM7_Total_Energy_ev -2058.23418

PM7_Electronic_Energy_ev -11880.69039

PM7_Dipole_Debye 3.08789

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.779

PM7_LUMO_Energy_ev -0.658

PM7_COSMO_Area_square_ang 192.34

PM7_COSMO_Volue_cubic_ang 213.52

PM7_Electron_Affinity_ev 0.658

PM7_Ionization_Energy_ev 9.779

PM7_Energy_Gap_ev 9.121

PM7_Global_Hardness_ev 4.5605

PM7_Global_Softness_ev 0.2192742023900888

PM7_Chemical_Potential_ev -5.2185

PM7_Electronigativity_ev 5.2185

PM7_Back_Donation_Energy_ev -1.140125

PM7_Electrophilicity_ev 2.9857189178818113

OPENEYE_Name 3,3-diethyl-1~{H}-pyridine-2,4-dione

SMILES C1=CNC(=O)C(C1=O)(CC)CC

Canonical_SMILES CCC1(CC)C(=O)NC=CC1=O

InChI 1/C9H13NO2/c1-3-9(4-2)7(11)5-6-10-8(9)12/h5-6H,3-4H2,1-2H3,(H,10,12)/f/h10H

InChI_3D 1S/C9H13NO2/c1-3-9(4-2)7(11)5-6-10-8(9)12/h5-6H,3-4H2,1-2H3,(H,10,12)

AuxInfo 1/1/N:6,7,8,9,1,2,3,4,5,10,11,12/E:(1,2)(3,4)/F:m/E:m/rA:25nCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;;s3s4;;;s5s6;s5s7;s2s4;d3;d4;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;/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;-1.3001,.2469,0;-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;0,2.5104,0;

Duplicates DB13331_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13331_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13331_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13331_t0.sdf

Formula	C₉H₁₃NO₂
MW	167.21
InChIKey	NZASCBIBXNPDMH-KZFATGLANA-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	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.87
logP	1.3342
PSA	46.17
MR	49.6457
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.41463
PM7_Total_Energy_ev	-2058.23418
PM7_Electronic_Energy_ev	-11880.69039
PM7_Dipole_Debye	3.08789
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.779
PM7_LUMO_Energy_ev	-0.658
PM7_COSMO_Area_square_ang	192.34
PM7_COSMO_Volue_cubic_ang	213.52
PM7_Electron_Affinity_ev	0.658
PM7_Ionization_Energy_ev	9.779
PM7_Energy_Gap_ev	9.121
PM7_Global_Hardness_ev	4.5605
PM7_Global_Softness_ev	0.2192742023900888
PM7_Chemical_Potential_ev	-5.2185
PM7_Electronigativity_ev	5.2185
PM7_Back_Donation_Energy_ev	-1.140125
PM7_Electrophilicity_ev	2.9857189178818113
OPENEYE_Name	3,3-diethyl-1~{H}-pyridine-2,4-dione
SMILES	C1=CNC(=O)C(C1=O)(CC)CC
Canonical_SMILES	CCC1(CC)C(=O)NC=CC1=O
InChI	1/C9H13NO2/c1-3-9(4-2)7(11)5-6-10-8(9)12/h5-6H,3-4H2,1-2H3,(H,10,12)/f/h10H
InChI_3D	1S/C9H13NO2/c1-3-9(4-2)7(11)5-6-10-8(9)12/h5-6H,3-4H2,1-2H3,(H,10,12)
AuxInfo	1/1/N:6,7,8,9,1,2,3,4,5,10,11,12/E:(1,2)(3,4)/F:m/E:m/rA:25nCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;;s3s4;;;s5s6;s5s7;s2s4;d3;d4;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;/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;-1.3001,.2469,0;-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;0,2.5104,0;
Duplicates	DB13331_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13331_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13331_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13331_t0.sdf