CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181956_t1 (97287)

Formula C₄H₆N₃O₂

MW 128.11

InChIKey FFYTTYVSDVWNMY-BKTALLAWNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 15

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.33

logP 1.3637

PSA 77.4

MR 33.3384

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 190.98603

PM7_Total_Energy_ev -1710.80178

PM7_Electronic_Energy_ev -7438.97327

PM7_Dipole_Debye 9.73068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.278

PM7_LUMO_Energy_ev -6.007

PM7_COSMO_Area_square_ang 150.63

PM7_COSMO_Volue_cubic_ang 140.07

PM7_Electron_Affinity_ev 6.007

PM7_Ionization_Energy_ev 15.278

PM7_Energy_Gap_ev 9.271

PM7_Global_Hardness_ev 4.6355

PM7_Global_Softness_ev 0.21572645885017797

PM7_Chemical_Potential_ev -10.6425

PM7_Electronigativity_ev 10.6425

PM7_Back_Donation_Energy_ev -1.158875

PM7_Electrophilicity_ev 12.216892055873153

OPENEYE_Name 2-methyl-5-nitro-1~{H}-imidazol-3-ium

SMILES c1c([nH]c([nH+]1)C)N(=O)=O

Canonical_SMILES Cc1[nH]cc([nH]1)N(=O)=O

InChI 1/C4H5N3O2/c1-3-5-2-4(6-3)7(8)9/h2H,1H3,(H,5,6)/p+1/fC4H6N3O2/h5-6H/q+1

InChI_3D 1S/C4H6N3O2/c1-3-5-2-4(6-3)7(8)9/h2,5-6H,1H3

AuxInfo 1/1/N:4,1,3,2,5,6,7,8,9/E:(8,9)/F:m/E:m/CRV:7.5/rA:15nCCCCN+NNOOHHHHHH/rB:d1;;s3;s1d3;s2s3;s2;d7;d7;s1;s4;s4;s4;s5;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;-2.0006,.5911,0;-1.466,2.2386,0;-.2944,-.4041,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;1.2948,-.4048,0;.4999,2.0426,0;

Duplicates ChEBI181956_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181956_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181956_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181956_t1.sdf

Formula	C₄H₆N₃O₂
MW	128.11
InChIKey	FFYTTYVSDVWNMY-BKTALLAWNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	15
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.33
logP	1.3637
PSA	77.4
MR	33.3384
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	190.98603
PM7_Total_Energy_ev	-1710.80178
PM7_Electronic_Energy_ev	-7438.97327
PM7_Dipole_Debye	9.73068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.278
PM7_LUMO_Energy_ev	-6.007
PM7_COSMO_Area_square_ang	150.63
PM7_COSMO_Volue_cubic_ang	140.07
PM7_Electron_Affinity_ev	6.007
PM7_Ionization_Energy_ev	15.278
PM7_Energy_Gap_ev	9.271
PM7_Global_Hardness_ev	4.6355
PM7_Global_Softness_ev	0.21572645885017797
PM7_Chemical_Potential_ev	-10.6425
PM7_Electronigativity_ev	10.6425
PM7_Back_Donation_Energy_ev	-1.158875
PM7_Electrophilicity_ev	12.216892055873153
OPENEYE_Name	2-methyl-5-nitro-1~{H}-imidazol-3-ium
SMILES	c1c([nH]c([nH+]1)C)N(=O)=O
Canonical_SMILES	Cc1[nH]cc([nH]1)N(=O)=O
InChI	1/C4H5N3O2/c1-3-5-2-4(6-3)7(8)9/h2H,1H3,(H,5,6)/p+1/fC4H6N3O2/h5-6H/q+1
InChI_3D	1S/C4H6N3O2/c1-3-5-2-4(6-3)7(8)9/h2,5-6H,1H3
AuxInfo	1/1/N:4,1,3,2,5,6,7,8,9/E:(8,9)/F:m/E:m/CRV:7.5/rA:15nCCCCN+NNOOHHHHHH/rB:d1;;s3;s1d3;s2s3;s2;d7;d7;s1;s4;s4;s4;s5;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;-2.0006,.5911,0;-1.466,2.2386,0;-.2944,-.4041,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;1.2948,-.4048,0;.4999,2.0426,0;
Duplicates	ChEBI181956_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181956_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181956_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181956_t1.sdf