CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02401_t1 (2670)

Formula C₃HN₂O₄

MW 129.05

InChIKey IBRWUZLLHSXPKL-IYJPDTGENA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 11

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 11

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.6

logP -0.9389

PSA 96.19

MR 24.083

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.07314

PM7_Total_Energy_ev -1934.49595

PM7_Electronic_Energy_ev -7222.74465

PM7_Dipole_Debye 10.42946

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.393

PM7_LUMO_Energy_ev 2.995

PM7_COSMO_Area_square_ang 134.26

PM7_COSMO_Volue_cubic_ang 122.65

PM7_Electron_Affinity_ev -2.995

PM7_Ionization_Energy_ev 5.393

PM7_Energy_Gap_ev 8.388

PM7_Global_Hardness_ev 4.194

PM7_Global_Softness_ev 0.23843586075345732

PM7_Chemical_Potential_ev -1.199

PM7_Electronigativity_ev 1.199

PM7_Back_Donation_Energy_ev -1.0485

PM7_Electrophilicity_ev 0.1713878159275155

OPENEYE_Name 4-oxo-1,2,5-oxadiazole-3-carboxylate

SMILES c1(c(=O)[nH]on1)C(=O)[O-]

Canonical_SMILES OC(=O)c1no[nH]c1=O

InChI 1/C3H2N2O4/c6-2-1(3(7)8)4-9-5-2/h(H,5,6)(H,7,8)/p-1/fC3HN2O4/h5H/q-1

InChI_3D 1S/C3H2N2O4/c6-2-1(3(7)8)4-9-5-2/h(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:10nCCCNNOOOO-H/rB:s1;s1;d1;s2;d3;s4s5;d2;s3;s5;/rC:;1.0015,0,0;-.5888,-.8082,0;-.3065,.9518,0;1.3133,.9518,0;-1.5832,-.7024,0;.5008,1.5426,0;1.5883,-.8097,0;-.1833,-1.7223,0;1.789,1.1056,0;

Duplicates DB02401_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02401_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02401_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02401_t1.sdf

Formula	C₃HN₂O₄
MW	129.05
InChIKey	IBRWUZLLHSXPKL-IYJPDTGENA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	11
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	11
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.6
logP	-0.9389
PSA	96.19
MR	24.083
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.07314
PM7_Total_Energy_ev	-1934.49595
PM7_Electronic_Energy_ev	-7222.74465
PM7_Dipole_Debye	10.42946
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.393
PM7_LUMO_Energy_ev	2.995
PM7_COSMO_Area_square_ang	134.26
PM7_COSMO_Volue_cubic_ang	122.65
PM7_Electron_Affinity_ev	-2.995
PM7_Ionization_Energy_ev	5.393
PM7_Energy_Gap_ev	8.388
PM7_Global_Hardness_ev	4.194
PM7_Global_Softness_ev	0.23843586075345732
PM7_Chemical_Potential_ev	-1.199
PM7_Electronigativity_ev	1.199
PM7_Back_Donation_Energy_ev	-1.0485
PM7_Electrophilicity_ev	0.1713878159275155
OPENEYE_Name	4-oxo-1,2,5-oxadiazole-3-carboxylate
SMILES	c1(c(=O)[nH]on1)C(=O)[O-]
Canonical_SMILES	OC(=O)c1no[nH]c1=O
InChI	1/C3H2N2O4/c6-2-1(3(7)8)4-9-5-2/h(H,5,6)(H,7,8)/p-1/fC3HN2O4/h5H/q-1
InChI_3D	1S/C3H2N2O4/c6-2-1(3(7)8)4-9-5-2/h(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:10nCCCNNOOOO-H/rB:s1;s1;d1;s2;d3;s4s5;d2;s3;s5;/rC:;1.0015,0,0;-.5888,-.8082,0;-.3065,.9518,0;1.3133,.9518,0;-1.5832,-.7024,0;.5008,1.5426,0;1.5883,-.8097,0;-.1833,-1.7223,0;1.789,1.1056,0;
Duplicates	DB02401_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02401_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02401_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02401_t1.sdf