CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12458_p0 (10217)

Formula C₄H₆N₂O₂

MW 114.1

InChIKey ZJQHPWUVQPJPQT-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 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.94

logP 0.1269

PSA 72.02

MR 27.0021

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.95301

PM7_Total_Energy_ev -1532.98937

PM7_Electronic_Energy_ev -6241.67864

PM7_Dipole_Debye 5.96372

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.797

PM7_LUMO_Energy_ev -0.259

PM7_COSMO_Area_square_ang 140.82

PM7_COSMO_Volue_cubic_ang 128.85

PM7_Electron_Affinity_ev 0.259

PM7_Ionization_Energy_ev 9.797

PM7_Energy_Gap_ev 9.538

PM7_Global_Hardness_ev 4.769

PM7_Global_Softness_ev 0.20968756552736423

PM7_Chemical_Potential_ev -5.028

PM7_Electronigativity_ev 5.028

PM7_Back_Donation_Energy_ev -1.19225

PM7_Electrophilicity_ev 2.6505330257915705

OPENEYE_Name 5-(aminomethyl)isoxazol-3-one

SMILES c1c(o[nH]c1=O)CN

Canonical_SMILES NCc1cc(=O)[nH]o1

InChI 1/C4H6N2O2/c5-2-3-1-4(7)6-8-3/h1H,2,5H2,(H,6,7)/f/h6H

InChI_3D 1S/C4H6N2O2/c5-2-3-1-4(7)6-8-3/h1H,2,5H2,(H,6,7)

AuxInfo 1/1/N:1,4,2,3,6,5,7,8/F:m/rA:14nCCCCNNOOHHHHHH/rB:d1;s1;s2;s3;s4;d3;s2s5;s1;s4;s4;s5;s6;s6;/rC:;-.3065,.9518,0;1.0015,0,0;-1.2577,1.2604,0;1.3133,.9518,0;-2.2089,1.5691,0;1.5883,-.8097,0;.5008,1.5426,0;-.2944,-.4041,0;-1.412,.7848,0;-1.1034,1.736,0;1.789,1.1056,0;-2.5803,1.2343,0;-2.313,2.0581,0;

Duplicates DB12458_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12458_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12458_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12458_p0.sdf

Formula	C₄H₆N₂O₂
MW	114.1
InChIKey	ZJQHPWUVQPJPQT-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	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.94
logP	0.1269
PSA	72.02
MR	27.0021
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.95301
PM7_Total_Energy_ev	-1532.98937
PM7_Electronic_Energy_ev	-6241.67864
PM7_Dipole_Debye	5.96372
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.797
PM7_LUMO_Energy_ev	-0.259
PM7_COSMO_Area_square_ang	140.82
PM7_COSMO_Volue_cubic_ang	128.85
PM7_Electron_Affinity_ev	0.259
PM7_Ionization_Energy_ev	9.797
PM7_Energy_Gap_ev	9.538
PM7_Global_Hardness_ev	4.769
PM7_Global_Softness_ev	0.20968756552736423
PM7_Chemical_Potential_ev	-5.028
PM7_Electronigativity_ev	5.028
PM7_Back_Donation_Energy_ev	-1.19225
PM7_Electrophilicity_ev	2.6505330257915705
OPENEYE_Name	5-(aminomethyl)isoxazol-3-one
SMILES	c1c(o[nH]c1=O)CN
Canonical_SMILES	NCc1cc(=O)[nH]o1
InChI	1/C4H6N2O2/c5-2-3-1-4(7)6-8-3/h1H,2,5H2,(H,6,7)/f/h6H
InChI_3D	1S/C4H6N2O2/c5-2-3-1-4(7)6-8-3/h1H,2,5H2,(H,6,7)
AuxInfo	1/1/N:1,4,2,3,6,5,7,8/F:m/rA:14nCCCCNNOOHHHHHH/rB:d1;s1;s2;s3;s4;d3;s2s5;s1;s4;s4;s5;s6;s6;/rC:;-.3065,.9518,0;1.0015,0,0;-1.2577,1.2604,0;1.3133,.9518,0;-2.2089,1.5691,0;1.5883,-.8097,0;.5008,1.5426,0;-.2944,-.4041,0;-1.412,.7848,0;-1.1034,1.736,0;1.789,1.1056,0;-2.5803,1.2343,0;-2.313,2.0581,0;
Duplicates	DB12458_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12458_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12458_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12458_p0.sdf