CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13376 (11117)

Formula C₄H₅NO₂

MW 99.09

InChIKey KZNICNPSHKQLFF-JSWHHWTPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 0

Unbranched_Chain 1

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 -1

logP -0.2482

PSA 46.17

MR 26.3447

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.72849

PM7_Total_Energy_ev -1336.30797

PM7_Electronic_Energy_ev -5046.31163

PM7_Dipole_Debye 2.33238

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.849

PM7_LUMO_Energy_ev -0.178

PM7_COSMO_Area_square_ang 123.99

PM7_COSMO_Volue_cubic_ang 111.03

PM7_Electron_Affinity_ev 0.178

PM7_Ionization_Energy_ev 10.849

PM7_Energy_Gap_ev 10.671

PM7_Global_Hardness_ev 5.3355

PM7_Global_Softness_ev 0.187423859057258

PM7_Chemical_Potential_ev -5.5135

PM7_Electronigativity_ev 5.5135

PM7_Back_Donation_Energy_ev -1.333875

PM7_Electrophilicity_ev 2.848719168775185

OPENEYE_Name pyrrolidine-2,5-dione

SMILES C1(=O)CCC(=O)N1

Canonical_SMILES O=C1CCC(=O)N1

InChI 1/C4H5NO2/c6-3-1-2-4(7)5-3/h1-2H2,(H,5,6,7)/f/h5H

InChI_3D 1S/C4H5NO2/c6-3-1-2-4(7)5-3/h1-2H2,(H,5,6,7)

AuxInfo 1/1/N:3,4,1,2,5,6,7/E:(1,2)(3,4)(6,7)/F:m/E:m/rA:12nCCCCNOOHHHHH/rB:;s1;s2s3;s1s2;d1;d2;s3;s3;s4;s4;s5;/rC:-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;.5,2.0426,0;

Duplicates DB13376

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13376.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13376.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13376.sdf

Formula	C₄H₅NO₂
MW	99.09
InChIKey	KZNICNPSHKQLFF-JSWHHWTPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	0
Unbranched_Chain	1
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	-1
logP	-0.2482
PSA	46.17
MR	26.3447
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.72849
PM7_Total_Energy_ev	-1336.30797
PM7_Electronic_Energy_ev	-5046.31163
PM7_Dipole_Debye	2.33238
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.849
PM7_LUMO_Energy_ev	-0.178
PM7_COSMO_Area_square_ang	123.99
PM7_COSMO_Volue_cubic_ang	111.03
PM7_Electron_Affinity_ev	0.178
PM7_Ionization_Energy_ev	10.849
PM7_Energy_Gap_ev	10.671
PM7_Global_Hardness_ev	5.3355
PM7_Global_Softness_ev	0.187423859057258
PM7_Chemical_Potential_ev	-5.5135
PM7_Electronigativity_ev	5.5135
PM7_Back_Donation_Energy_ev	-1.333875
PM7_Electrophilicity_ev	2.848719168775185
OPENEYE_Name	pyrrolidine-2,5-dione
SMILES	C1(=O)CCC(=O)N1
Canonical_SMILES	O=C1CCC(=O)N1
InChI	1/C4H5NO2/c6-3-1-2-4(7)5-3/h1-2H2,(H,5,6,7)/f/h5H
InChI_3D	1S/C4H5NO2/c6-3-1-2-4(7)5-3/h1-2H2,(H,5,6,7)
AuxInfo	1/1/N:3,4,1,2,5,6,7/E:(1,2)(3,4)(6,7)/F:m/E:m/rA:12nCCCCNOOHHHHH/rB:;s1;s2s3;s1s2;d1;d2;s3;s3;s4;s4;s5;/rC:-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;.5,2.0426,0;
Duplicates	DB13376
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13376.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13376.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13376.sdf