CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09210 (8864)

Formula C₆H₁₀N₂O₂

MW 142.16

InChIKey GMZVRMREEHBGGF-IAUQMDSZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.63

logP -0.2677

PSA 63.4

MR 38.7604

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.47141

PM7_Total_Energy_ev -1835.85914

PM7_Electronic_Energy_ev -9098.33983

PM7_Dipole_Debye 3.58114

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.636

PM7_LUMO_Energy_ev 0.662

PM7_COSMO_Area_square_ang 169.56

PM7_COSMO_Volue_cubic_ang 171.73

PM7_Electron_Affinity_ev -0.662

PM7_Ionization_Energy_ev 9.636

PM7_Energy_Gap_ev 10.298

PM7_Global_Hardness_ev 5.149

PM7_Global_Softness_ev 0.19421246844047388

PM7_Chemical_Potential_ev -4.487

PM7_Electronigativity_ev 4.487

PM7_Back_Donation_Energy_ev -1.28725

PM7_Electrophilicity_ev 1.9550562245096135

OPENEYE_Name 2-(2-oxopyrrolidin-1-yl)acetamide

SMILES C1(=O)CCCN1CC(=O)N

Canonical_SMILES NC(=O)CN1CCCC1=O

InChI 1/C6H10N2O2/c7-5(9)4-8-3-1-2-6(8)10/h1-4H2,(H2,7,9)/f/h7H2

InChI_3D 1S/C6H10N2O2/c7-5(9)4-8-3-1-2-6(8)10/h1-4H2,(H2,7,9)

AuxInfo 1/1/N:4,3,5,6,2,1,8,7,10,9/F:m/rA:20nCCCCCCNNOOHHHHHHHHHH/rB:;s1;s3;s4;s2;s1s5s6;s2;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;/rC:-.3065,.9518,0;.4977,3.5426,0;;1.0015,0,0;1.3133,.9518,0;.4993,2.5426,0;.5008,1.5426,0;-.369,4.0413,0;-1.2577,1.2604,0;1.363,4.0439,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;.9993,2.5434,0;-.0007,2.5418,0;-.8017,3.7906,0;-.3698,4.5413,0;

Duplicates DB09210

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09210.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09210.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09210.sdf

Formula	C₆H₁₀N₂O₂
MW	142.16
InChIKey	GMZVRMREEHBGGF-IAUQMDSZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.63
logP	-0.2677
PSA	63.4
MR	38.7604
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.47141
PM7_Total_Energy_ev	-1835.85914
PM7_Electronic_Energy_ev	-9098.33983
PM7_Dipole_Debye	3.58114
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.636
PM7_LUMO_Energy_ev	0.662
PM7_COSMO_Area_square_ang	169.56
PM7_COSMO_Volue_cubic_ang	171.73
PM7_Electron_Affinity_ev	-0.662
PM7_Ionization_Energy_ev	9.636
PM7_Energy_Gap_ev	10.298
PM7_Global_Hardness_ev	5.149
PM7_Global_Softness_ev	0.19421246844047388
PM7_Chemical_Potential_ev	-4.487
PM7_Electronigativity_ev	4.487
PM7_Back_Donation_Energy_ev	-1.28725
PM7_Electrophilicity_ev	1.9550562245096135
OPENEYE_Name	2-(2-oxopyrrolidin-1-yl)acetamide
SMILES	C1(=O)CCCN1CC(=O)N
Canonical_SMILES	NC(=O)CN1CCCC1=O
InChI	1/C6H10N2O2/c7-5(9)4-8-3-1-2-6(8)10/h1-4H2,(H2,7,9)/f/h7H2
InChI_3D	1S/C6H10N2O2/c7-5(9)4-8-3-1-2-6(8)10/h1-4H2,(H2,7,9)
AuxInfo	1/1/N:4,3,5,6,2,1,8,7,10,9/F:m/rA:20nCCCCCCNNOOHHHHHHHHHH/rB:;s1;s3;s4;s2;s1s5s6;s2;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;/rC:-.3065,.9518,0;.4977,3.5426,0;;1.0015,0,0;1.3133,.9518,0;.4993,2.5426,0;.5008,1.5426,0;-.369,4.0413,0;-1.2577,1.2604,0;1.363,4.0439,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;.9993,2.5434,0;-.0007,2.5418,0;-.8017,3.7906,0;-.3698,4.5413,0;
Duplicates	DB09210
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09210.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09210.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09210.sdf