CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03487_p0 (3767)

Formula C₄H₆N₂O₂

MW 114.1

InChIKey YDNMHDRXNOHCJH-BRMMOCHJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.84

logP -0.6107

PSA 72.19

MR 29.0521

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.88433

PM7_Total_Energy_ev -1535.7722

PM7_Electronic_Energy_ev -6338.72067

PM7_Dipole_Debye 0.64617

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.429

PM7_LUMO_Energy_ev -0.443

PM7_COSMO_Area_square_ang 136.73

PM7_COSMO_Volue_cubic_ang 126.9

PM7_Electron_Affinity_ev 0.443

PM7_Ionization_Energy_ev 10.429

PM7_Energy_Gap_ev 9.986

PM7_Global_Hardness_ev 4.993

PM7_Global_Softness_ev 0.2002803925495694

PM7_Chemical_Potential_ev -5.436

PM7_Electronigativity_ev 5.436

PM7_Back_Donation_Energy_ev -1.24825

PM7_Electrophilicity_ev 2.9591524133787304

OPENEYE_Name (3~{S})-3-aminopyrrolidine-2,5-dione

SMILES C1(=O)CC(C(=O)N1)N

Canonical_SMILES O=C1C[C@@H](C(=O)N1)N

InChI 1/C4H6N2O2/c5-2-1-3(7)6-4(2)8/h2H,1,5H2,(H,6,7,8)/f/h6H

InChI_3D 1S/C4H6N2O2/c5-2-1-3(7)6-4(2)8/h2H,1,5H2,(H,6,7,8)/t2-/m0/s1

AuxInfo 1/1/N:3,4,1,2,6,5,7,8/F:m/rA:14cCCCCNNOOHHHHHH/rB:;s1;s2s3;s1s2;s4;d1;d2;s3;s3;s4;s5;s6;s6;/rC:-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;.5008,1.5426,0;1.9793,-.2095,0;-1.2577,1.2604,0;2.2648,1.2595,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;.5,2.0426,0;2.3145,.1615,0;2.1331,-.6853,0;

Duplicates DB03487_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03487_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03487_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03487_p0.sdf

Formula	C₄H₆N₂O₂
MW	114.1
InChIKey	YDNMHDRXNOHCJH-BRMMOCHJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.84
logP	-0.6107
PSA	72.19
MR	29.0521
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.88433
PM7_Total_Energy_ev	-1535.7722
PM7_Electronic_Energy_ev	-6338.72067
PM7_Dipole_Debye	0.64617
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.429
PM7_LUMO_Energy_ev	-0.443
PM7_COSMO_Area_square_ang	136.73
PM7_COSMO_Volue_cubic_ang	126.9
PM7_Electron_Affinity_ev	0.443
PM7_Ionization_Energy_ev	10.429
PM7_Energy_Gap_ev	9.986
PM7_Global_Hardness_ev	4.993
PM7_Global_Softness_ev	0.2002803925495694
PM7_Chemical_Potential_ev	-5.436
PM7_Electronigativity_ev	5.436
PM7_Back_Donation_Energy_ev	-1.24825
PM7_Electrophilicity_ev	2.9591524133787304
OPENEYE_Name	(3~{S})-3-aminopyrrolidine-2,5-dione
SMILES	C1(=O)CC(C(=O)N1)N
Canonical_SMILES	O=C1C[C@@H](C(=O)N1)N
InChI	1/C4H6N2O2/c5-2-1-3(7)6-4(2)8/h2H,1,5H2,(H,6,7,8)/f/h6H
InChI_3D	1S/C4H6N2O2/c5-2-1-3(7)6-4(2)8/h2H,1,5H2,(H,6,7,8)/t2-/m0/s1
AuxInfo	1/1/N:3,4,1,2,6,5,7,8/F:m/rA:14cCCCCNNOOHHHHHH/rB:;s1;s2s3;s1s2;s4;d1;d2;s3;s3;s4;s5;s6;s6;/rC:-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;.5008,1.5426,0;1.9793,-.2095,0;-1.2577,1.2604,0;2.2648,1.2595,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;.5,2.0426,0;2.3145,.1615,0;2.1331,-.6853,0;
Duplicates	DB03487_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03487_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03487_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03487_p0.sdf