CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11702 (9405)

Formula C₁₃H₁₄N₂O₃

MW 246.27

InChIKey OQGRFQCUGLKSAV-VPQZEOPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.44

logP 0.8702

PSA 75.27

MR 68.2544

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.55923

PM7_Total_Energy_ev -3045.2001

PM7_Electronic_Energy_ev -19413.72121

PM7_Dipole_Debye 2.48783

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.876

PM7_LUMO_Energy_ev -0.403

PM7_COSMO_Area_square_ang 270.07

PM7_COSMO_Volue_cubic_ang 293.34

PM7_Electron_Affinity_ev 0.403

PM7_Ionization_Energy_ev 9.876

PM7_Energy_Gap_ev 9.473

PM7_Global_Hardness_ev 4.7365

PM7_Global_Softness_ev 0.21112635912593689

PM7_Chemical_Potential_ev -5.1395

PM7_Electronigativity_ev 5.1395

PM7_Back_Donation_Energy_ev -1.184125

PM7_Electrophilicity_ev 2.788394410429642

OPENEYE_Name ~{N}-[(3~{S})-2,6-dioxo-3-piperidyl]-2-phenyl-acetamide

SMILES c1ccc(cc1)CC(=O)NC2C(=O)NC(=O)CC2

Canonical_SMILES O=C(Cc1ccccc1)N[C@H]1CCC(=O)NC1=O

InChI 1/C13H14N2O3/c16-11-7-6-10(13(18)15-11)14-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,17)(H,15,16,18)/f/h14-15H

InChI_3D 1S/C13H14N2O3/c16-11-7-6-10(13(18)15-11)14-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,17)(H,15,16,18)/t10-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,11,10,13,6,12,7,9,8,15,14,16,18,17/E:(2,3)(4,5)/F:m/E:m/rA:32cCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;s10;s8s11;s6s9;s7s8;s9s12;d7;d8;d9;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s13;s13;s14;s15;/rC:7.1834,.7256,0;6.5436,1.4942,0;6.8432,-.2148,0;5.5535,1.3206,0;5.8531,-.3883,0;5.2032,.3784,0;-.8675,1.5027,0;.8675,1.5027,0;3.2333,.0331,0;-.8675,.4975,0;;.8675,.4975,0;4.2182,.2057,0;0,2.0104,0;2.5912,.7997,0;-1.735,2.0001,0;1.735,2.0001,0;2.8903,-.9063,0;7.6759,.812,0;6.7157,1.9636,0;7.1648,-.5976,0;5.2336,1.7049,0;5.683,-.8585,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;1.0376,.0273,0;4.1319,.6982,0;4.3046,-.2867,0;0,2.5104,0;2.7627,1.2694,0;

Duplicates DB11702

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11702.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11702.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11702.sdf

Formula	C₁₃H₁₄N₂O₃
MW	246.27
InChIKey	OQGRFQCUGLKSAV-VPQZEOPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.44
logP	0.8702
PSA	75.27
MR	68.2544
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.55923
PM7_Total_Energy_ev	-3045.2001
PM7_Electronic_Energy_ev	-19413.72121
PM7_Dipole_Debye	2.48783
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.876
PM7_LUMO_Energy_ev	-0.403
PM7_COSMO_Area_square_ang	270.07
PM7_COSMO_Volue_cubic_ang	293.34
PM7_Electron_Affinity_ev	0.403
PM7_Ionization_Energy_ev	9.876
PM7_Energy_Gap_ev	9.473
PM7_Global_Hardness_ev	4.7365
PM7_Global_Softness_ev	0.21112635912593689
PM7_Chemical_Potential_ev	-5.1395
PM7_Electronigativity_ev	5.1395
PM7_Back_Donation_Energy_ev	-1.184125
PM7_Electrophilicity_ev	2.788394410429642
OPENEYE_Name	~{N}-[(3~{S})-2,6-dioxo-3-piperidyl]-2-phenyl-acetamide
SMILES	c1ccc(cc1)CC(=O)NC2C(=O)NC(=O)CC2
Canonical_SMILES	O=C(Cc1ccccc1)N[C@H]1CCC(=O)NC1=O
InChI	1/C13H14N2O3/c16-11-7-6-10(13(18)15-11)14-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,17)(H,15,16,18)/f/h14-15H
InChI_3D	1S/C13H14N2O3/c16-11-7-6-10(13(18)15-11)14-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,17)(H,15,16,18)/t10-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,11,10,13,6,12,7,9,8,15,14,16,18,17/E:(2,3)(4,5)/F:m/E:m/rA:32cCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;s10;s8s11;s6s9;s7s8;s9s12;d7;d8;d9;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s13;s13;s14;s15;/rC:7.1834,.7256,0;6.5436,1.4942,0;6.8432,-.2148,0;5.5535,1.3206,0;5.8531,-.3883,0;5.2032,.3784,0;-.8675,1.5027,0;.8675,1.5027,0;3.2333,.0331,0;-.8675,.4975,0;;.8675,.4975,0;4.2182,.2057,0;0,2.0104,0;2.5912,.7997,0;-1.735,2.0001,0;1.735,2.0001,0;2.8903,-.9063,0;7.6759,.812,0;6.7157,1.9636,0;7.1648,-.5976,0;5.2336,1.7049,0;5.683,-.8585,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;1.0376,.0273,0;4.1319,.6982,0;4.3046,-.2867,0;0,2.5104,0;2.7627,1.2694,0;
Duplicates	DB11702
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11702.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11702.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11702.sdf