CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189159_t0 (103410)

Formula C₄H₂N₃O₄

MW 156.08

InChIKey LNPSXTPPQBEISL-ATPZNKIENA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 15

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.38

logP 0.4307

PSA 115.64

MR 32.7885

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.12077

PM7_Total_Energy_ev -2256.82384

PM7_Electronic_Energy_ev -9448.85401

PM7_Dipole_Debye 8.44598

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -6.017

PM7_LUMO_Energy_ev 1.87

PM7_COSMO_Area_square_ang 161.65

PM7_COSMO_Volue_cubic_ang 153.11

PM7_Electron_Affinity_ev -1.87

PM7_Ionization_Energy_ev 6.017

PM7_Energy_Gap_ev 7.887

PM7_Global_Hardness_ev 3.9435

PM7_Global_Softness_ev 0.2535818435400025

PM7_Chemical_Potential_ev -2.0735

PM7_Electronigativity_ev 2.0735

PM7_Back_Donation_Energy_ev -0.985875

PM7_Electrophilicity_ev 0.5451251743375174

OPENEYE_Name 5-nitro-1~{H}-imidazole-2-carboxylate

SMILES c1c([nH]c(n1)C(=O)[O-])[N+](=O)[O-]

Canonical_SMILES OC(=O)c1ncc([nH]1)[N](=O)O

InChI 1/C4H3N3O4/c8-4(9)3-5-1-2(6-3)7(10)11/h1H,(H,5,6)(H,8,9)/p-1/fC4H2N3O4/h6H/q-1

InChI_3D 1S/C4H4N3O4/c8-4(9)3-5-1-2(6-3)7(10)11/h1H,(H,5,6)(H,8,9)(H,10,11)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,10,9,11/E:(8,9)(10,11)/F:m/E:m/CRV:7.5/rA:13nCCCCNNN+O-O-OOHH/rB:d1;;s3;s1d3;s2s3;s2;s4;s7;d4;d7;s1;s6;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;-1.2577,1.2606,0;2.4738,2.2375,0;-2.0006,.5911,0;3.0068,.5895,0;-1.466,2.2386,0;-.2944,-.4041,0;.4999,2.0426,0;

Duplicates ChEBI189159_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189159_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189159_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189159_t0.sdf

Formula	C₄H₂N₃O₄
MW	156.08
InChIKey	LNPSXTPPQBEISL-ATPZNKIENA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	15
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.38
logP	0.4307
PSA	115.64
MR	32.7885
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.12077
PM7_Total_Energy_ev	-2256.82384
PM7_Electronic_Energy_ev	-9448.85401
PM7_Dipole_Debye	8.44598
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-6.017
PM7_LUMO_Energy_ev	1.87
PM7_COSMO_Area_square_ang	161.65
PM7_COSMO_Volue_cubic_ang	153.11
PM7_Electron_Affinity_ev	-1.87
PM7_Ionization_Energy_ev	6.017
PM7_Energy_Gap_ev	7.887
PM7_Global_Hardness_ev	3.9435
PM7_Global_Softness_ev	0.2535818435400025
PM7_Chemical_Potential_ev	-2.0735
PM7_Electronigativity_ev	2.0735
PM7_Back_Donation_Energy_ev	-0.985875
PM7_Electrophilicity_ev	0.5451251743375174
OPENEYE_Name	5-nitro-1~{H}-imidazole-2-carboxylate
SMILES	c1c([nH]c(n1)C(=O)[O-])[N+](=O)[O-]
Canonical_SMILES	OC(=O)c1ncc([nH]1)[N](=O)O
InChI	1/C4H3N3O4/c8-4(9)3-5-1-2(6-3)7(10)11/h1H,(H,5,6)(H,8,9)/p-1/fC4H2N3O4/h6H/q-1
InChI_3D	1S/C4H4N3O4/c8-4(9)3-5-1-2(6-3)7(10)11/h1H,(H,5,6)(H,8,9)(H,10,11)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,10,9,11/E:(8,9)(10,11)/F:m/E:m/CRV:7.5/rA:13nCCCCNNN+O-O-OOHH/rB:d1;;s3;s1d3;s2s3;s2;s4;s7;d4;d7;s1;s6;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;-1.2577,1.2606,0;2.4738,2.2375,0;-2.0006,.5911,0;3.0068,.5895,0;-1.466,2.2386,0;-.2944,-.4041,0;.4999,2.0426,0;
Duplicates	ChEBI189159_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189159_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189159_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189159_t0.sdf