CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02111_t1 (2369)

Formula C₄H₂NO₄

MW 128.06

InChIKey JLPHBZYAQYOJND-NGJCVPICNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 12

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.96

logP -0.3339

PSA 83.3

MR 26.288

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.66886

PM7_Total_Energy_ev -1885.3239

PM7_Electronic_Energy_ev -7174.34289

PM7_Dipole_Debye 11.11835

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.934

PM7_LUMO_Energy_ev 3.333

PM7_COSMO_Area_square_ang 136.29

PM7_COSMO_Volue_cubic_ang 126.05

PM7_Electron_Affinity_ev -3.333

PM7_Ionization_Energy_ev 4.934

PM7_Energy_Gap_ev 8.267

PM7_Global_Hardness_ev 4.1335

PM7_Global_Softness_ev 0.241925728801258

PM7_Chemical_Potential_ev -0.8005

PM7_Electronigativity_ev 0.8005

PM7_Back_Donation_Energy_ev -1.033375

PM7_Electrophilicity_ev 0.07751303374863917

OPENEYE_Name 3-oxoisoxazole-4-carboxylate

SMILES c1c(c(=O)[nH]o1)C(=O)[O-]

Canonical_SMILES OC(=O)c1co[nH]c1=O

InChI 1/C4H3NO4/c6-3-2(4(7)8)1-9-5-3/h1H,(H,5,6)(H,7,8)/p-1/fC4H2NO4/h5H/q-1

InChI_3D 1S/C4H3NO4/c6-3-2(4(7)8)1-9-5-3/h1H,(H,5,6)(H,7,8)

AuxInfo 1/1/N:1,2,3,4,5,8,6,9,7/E:(7,8)/F:m/E:m/rA:11nCCCCNOOOO-HH/rB:d1;s2;s2;s3;d4;s1s5;d3;s4;s1;s5;/rC:-.3065,.9518,0;;1.0015,0,0;-.5888,-.8082,0;1.3133,.9518,0;-1.5832,-.7024,0;.5008,1.5426,0;1.5883,-.8097,0;-.1833,-1.7223,0;-.7821,1.1061,0;1.789,1.1056,0;

Duplicates DB02111_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02111_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02111_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02111_t1.sdf

Formula	C₄H₂NO₄
MW	128.06
InChIKey	JLPHBZYAQYOJND-NGJCVPICNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	12
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.96
logP	-0.3339
PSA	83.3
MR	26.288
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.66886
PM7_Total_Energy_ev	-1885.3239
PM7_Electronic_Energy_ev	-7174.34289
PM7_Dipole_Debye	11.11835
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.934
PM7_LUMO_Energy_ev	3.333
PM7_COSMO_Area_square_ang	136.29
PM7_COSMO_Volue_cubic_ang	126.05
PM7_Electron_Affinity_ev	-3.333
PM7_Ionization_Energy_ev	4.934
PM7_Energy_Gap_ev	8.267
PM7_Global_Hardness_ev	4.1335
PM7_Global_Softness_ev	0.241925728801258
PM7_Chemical_Potential_ev	-0.8005
PM7_Electronigativity_ev	0.8005
PM7_Back_Donation_Energy_ev	-1.033375
PM7_Electrophilicity_ev	0.07751303374863917
OPENEYE_Name	3-oxoisoxazole-4-carboxylate
SMILES	c1c(c(=O)[nH]o1)C(=O)[O-]
Canonical_SMILES	OC(=O)c1co[nH]c1=O
InChI	1/C4H3NO4/c6-3-2(4(7)8)1-9-5-3/h1H,(H,5,6)(H,7,8)/p-1/fC4H2NO4/h5H/q-1
InChI_3D	1S/C4H3NO4/c6-3-2(4(7)8)1-9-5-3/h1H,(H,5,6)(H,7,8)
AuxInfo	1/1/N:1,2,3,4,5,8,6,9,7/E:(7,8)/F:m/E:m/rA:11nCCCCNOOOO-HH/rB:d1;s2;s2;s3;d4;s1s5;d3;s4;s1;s5;/rC:-.3065,.9518,0;;1.0015,0,0;-.5888,-.8082,0;1.3133,.9518,0;-1.5832,-.7024,0;.5008,1.5426,0;1.5883,-.8097,0;-.1833,-1.7223,0;-.7821,1.1061,0;1.789,1.1056,0;
Duplicates	DB02111_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02111_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02111_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02111_t1.sdf