CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12458_p7 (10218)

Formula C₄H₇N₂O₂

MW 115.11

InChIKey ZJQHPWUVQPJPQT-MWVBMSLENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 15

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.94

logP -1.2902

PSA 73.64

MR 28.2598

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 150.23389

PM7_Total_Energy_ev -1539.32324

PM7_Electronic_Energy_ev -6459.53207

PM7_Dipole_Debye 14.73442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.357

PM7_LUMO_Energy_ev -5.075

PM7_COSMO_Area_square_ang 142.72

PM7_COSMO_Volue_cubic_ang 131.59

PM7_Electron_Affinity_ev 5.075

PM7_Ionization_Energy_ev 13.357

PM7_Energy_Gap_ev 8.282

PM7_Global_Hardness_ev 4.141

PM7_Global_Softness_ev 0.24148756339048538

PM7_Chemical_Potential_ev -9.216

PM7_Electronigativity_ev 9.216

PM7_Back_Donation_Energy_ev -1.03525

PM7_Electrophilicity_ev 10.255331562424535

OPENEYE_Name (3-oxoisoxazol-5-yl)methylammonium

SMILES c1c(o[nH]c1=O)C[NH3+]

Canonical_SMILES C([NH3+])c1cc(=O)[nH]o1

InChI 1/C4H6N2O2/c5-2-3-1-4(7)6-8-3/h1H,2,5H2,(H,6,7)/p+1/fC4H7N2O2/h5-6H/q+1

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

AuxInfo 1/1/N:1,4,2,3,6,5,7,8/F:m/rA:15nCCCCNN+OOHHHHHHH/rB:d1;s1;s2;s3;s4;d3;s2s5;s1;s4;s4;s5;s6;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;-2.3632,1.0935,0;-2.0546,2.0446,0;-2.6845,1.7234,0;

Duplicates DB12458_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12458_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12458_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12458_p7.sdf

Formula	C₄H₇N₂O₂
MW	115.11
InChIKey	ZJQHPWUVQPJPQT-MWVBMSLENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	15
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.94
logP	-1.2902
PSA	73.64
MR	28.2598
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	150.23389
PM7_Total_Energy_ev	-1539.32324
PM7_Electronic_Energy_ev	-6459.53207
PM7_Dipole_Debye	14.73442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.357
PM7_LUMO_Energy_ev	-5.075
PM7_COSMO_Area_square_ang	142.72
PM7_COSMO_Volue_cubic_ang	131.59
PM7_Electron_Affinity_ev	5.075
PM7_Ionization_Energy_ev	13.357
PM7_Energy_Gap_ev	8.282
PM7_Global_Hardness_ev	4.141
PM7_Global_Softness_ev	0.24148756339048538
PM7_Chemical_Potential_ev	-9.216
PM7_Electronigativity_ev	9.216
PM7_Back_Donation_Energy_ev	-1.03525
PM7_Electrophilicity_ev	10.255331562424535
OPENEYE_Name	(3-oxoisoxazol-5-yl)methylammonium
SMILES	c1c(o[nH]c1=O)C[NH3+]
Canonical_SMILES	C([NH3+])c1cc(=O)[nH]o1
InChI	1/C4H6N2O2/c5-2-3-1-4(7)6-8-3/h1H,2,5H2,(H,6,7)/p+1/fC4H7N2O2/h5-6H/q+1
InChI_3D	1S/C4H6N2O2/c5-2-3-1-4(7)6-8-3/h1H,2,5H2,(H,6,7)/p+1
AuxInfo	1/1/N:1,4,2,3,6,5,7,8/F:m/rA:15nCCCCNN+OOHHHHHHH/rB:d1;s1;s2;s3;s4;d3;s2s5;s1;s4;s4;s5;s6;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;-2.3632,1.0935,0;-2.0546,2.0446,0;-2.6845,1.7234,0;
Duplicates	DB12458_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12458_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12458_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12458_p7.sdf