CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181956_t0 (97286)

Formula C₄H₅N₃O₂

MW 127.1

InChIKey FFYTTYVSDVWNMY-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.95

logP 1.0409

PSA 78.34

MR 30.7952

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.35868

PM7_Total_Energy_ev -1704.57339

PM7_Electronic_Energy_ev -7199.15525

PM7_Dipole_Debye 4.662

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.5

PM7_LUMO_Energy_ev -1.241

PM7_COSMO_Area_square_ang 148.59

PM7_COSMO_Volue_cubic_ang 137.67

PM7_Electron_Affinity_ev 1.241

PM7_Ionization_Energy_ev 10.5

PM7_Energy_Gap_ev 9.259

PM7_Global_Hardness_ev 4.6295

PM7_Global_Softness_ev 0.21600604816934874

PM7_Chemical_Potential_ev -5.8705

PM7_Electronigativity_ev 5.8705

PM7_Back_Donation_Energy_ev -1.157375

PM7_Electrophilicity_ev 3.7220834053353493

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

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

Canonical_SMILES Cc1ncc([nH]1)[N](=O)O

InChI 1/C4H5N3O2/c1-3-5-2-4(6-3)7(8)9/h2H,1H3,(H,5,6)/f/h6H

InChI_3D 1S/C4H6N3O2/c1-3-5-2-4(6-3)7(8)9/h2H,1H3,(H,5,6)(H,8,9)

AuxInfo 1/1/N:4,1,3,2,5,6,7,8,9/E:(8,9)/F:m/E:m/CRV:7.5/rA:14nCCCCNNN+O-OHHHHH/rB:d1;;s3;s1d3;s2s3;s2;s7;d7;s1;s4;s4;s4;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;.4999,2.0426,0;

Duplicates ChEBI181956_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181956_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181956_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181956_t0.sdf

Formula	C₄H₅N₃O₂
MW	127.1
InChIKey	FFYTTYVSDVWNMY-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.95
logP	1.0409
PSA	78.34
MR	30.7952
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.35868
PM7_Total_Energy_ev	-1704.57339
PM7_Electronic_Energy_ev	-7199.15525
PM7_Dipole_Debye	4.662
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.5
PM7_LUMO_Energy_ev	-1.241
PM7_COSMO_Area_square_ang	148.59
PM7_COSMO_Volue_cubic_ang	137.67
PM7_Electron_Affinity_ev	1.241
PM7_Ionization_Energy_ev	10.5
PM7_Energy_Gap_ev	9.259
PM7_Global_Hardness_ev	4.6295
PM7_Global_Softness_ev	0.21600604816934874
PM7_Chemical_Potential_ev	-5.8705
PM7_Electronigativity_ev	5.8705
PM7_Back_Donation_Energy_ev	-1.157375
PM7_Electrophilicity_ev	3.7220834053353493
OPENEYE_Name	2-methyl-5-nitro-1~{H}-imidazole
SMILES	c1c([nH]c(n1)C)[N+](=O)[O-]
Canonical_SMILES	Cc1ncc([nH]1)[N](=O)O
InChI	1/C4H5N3O2/c1-3-5-2-4(6-3)7(8)9/h2H,1H3,(H,5,6)/f/h6H
InChI_3D	1S/C4H6N3O2/c1-3-5-2-4(6-3)7(8)9/h2H,1H3,(H,5,6)(H,8,9)
AuxInfo	1/1/N:4,1,3,2,5,6,7,8,9/E:(8,9)/F:m/E:m/CRV:7.5/rA:14nCCCCNNN+O-OHHHHH/rB:d1;;s3;s1d3;s2s3;s2;s7;d7;s1;s4;s4;s4;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;.4999,2.0426,0;
Duplicates	ChEBI181956_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181956_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181956_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181956_t0.sdf