CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00260_p0 (211)

Formula C₃H₆N₂O₂

MW 102.09

InChIKey DYDCUQKUCUHJBH-JSWHHWTPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.5

logP -0.5958

PSA 64.35

MR 25.1301

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.36357

PM7_Total_Energy_ev -1410.87982

PM7_Electronic_Energy_ev -5552.75273

PM7_Dipole_Debye 2.31011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.745

PM7_LUMO_Energy_ev 0.059

PM7_COSMO_Area_square_ang 124.6

PM7_COSMO_Volue_cubic_ang 113.46

PM7_Electron_Affinity_ev -0.059

PM7_Ionization_Energy_ev 9.745

PM7_Energy_Gap_ev 9.804

PM7_Global_Hardness_ev 4.902

PM7_Global_Softness_ev 0.2039983680130559

PM7_Chemical_Potential_ev -4.843

PM7_Electronigativity_ev 4.843

PM7_Back_Donation_Energy_ev -1.2255

PM7_Electrophilicity_ev 2.392355059159527

OPENEYE_Name (4~{R})-4-aminoisoxazolidin-3-one

SMILES C1(=O)C(CON1)N

Canonical_SMILES N[C@@H]1CONC1=O

InChI 1/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/f/h5H

InChI_3D 1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1

AuxInfo 1/1/N:2,3,1,5,4,6,7/F:m/rA:13cCCCNNOOHHHHHH/rB:;s1s2;s1;s3;d1;s2s4;s2;s2;s3;s4;s5;s5;/rC:1.0015,0,0;-.3065,.9518,0;;1.3133,.9518,0;.1037,-.9946,0;1.5883,-.8097,0;.5008,1.5426,0;-.7634,.7487,0;-.5571,1.3845,0;-.4893,-.1031,0;1.789,1.1056,0;.5603,-1.1984,0;-.3011,-1.2882,0;

Duplicates DB00260_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00260_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00260_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00260_p0.sdf

Formula	C₃H₆N₂O₂
MW	102.09
InChIKey	DYDCUQKUCUHJBH-JSWHHWTPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.5
logP	-0.5958
PSA	64.35
MR	25.1301
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.36357
PM7_Total_Energy_ev	-1410.87982
PM7_Electronic_Energy_ev	-5552.75273
PM7_Dipole_Debye	2.31011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.745
PM7_LUMO_Energy_ev	0.059
PM7_COSMO_Area_square_ang	124.6
PM7_COSMO_Volue_cubic_ang	113.46
PM7_Electron_Affinity_ev	-0.059
PM7_Ionization_Energy_ev	9.745
PM7_Energy_Gap_ev	9.804
PM7_Global_Hardness_ev	4.902
PM7_Global_Softness_ev	0.2039983680130559
PM7_Chemical_Potential_ev	-4.843
PM7_Electronigativity_ev	4.843
PM7_Back_Donation_Energy_ev	-1.2255
PM7_Electrophilicity_ev	2.392355059159527
OPENEYE_Name	(4~{R})-4-aminoisoxazolidin-3-one
SMILES	C1(=O)C(CON1)N
Canonical_SMILES	N[C@@H]1CONC1=O
InChI	1/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/f/h5H
InChI_3D	1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1
AuxInfo	1/1/N:2,3,1,5,4,6,7/F:m/rA:13cCCCNNOOHHHHHH/rB:;s1s2;s1;s3;d1;s2s4;s2;s2;s3;s4;s5;s5;/rC:1.0015,0,0;-.3065,.9518,0;;1.3133,.9518,0;.1037,-.9946,0;1.5883,-.8097,0;.5008,1.5426,0;-.7634,.7487,0;-.5571,1.3845,0;-.4893,-.1031,0;1.789,1.1056,0;.5603,-1.1984,0;-.3011,-1.2882,0;
Duplicates	DB00260_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00260_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00260_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00260_p0.sdf