CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183671_t0 (98457)

Formula C₈H₇N₃O₂

MW 177.16

InChIKey ZOAYHVZFPBPFJI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.07

logP 1.9655

PSA 66.96

MR 47.3995

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.51073

PM7_Total_Energy_ev -2222.37774

PM7_Electronic_Energy_ev -11657.43064

PM7_Dipole_Debye 5.80304

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.917

PM7_LUMO_Energy_ev -1.356

PM7_COSMO_Area_square_ang 192.94

PM7_COSMO_Volue_cubic_ang 194.45

PM7_Electron_Affinity_ev 1.356

PM7_Ionization_Energy_ev 9.917

PM7_Energy_Gap_ev 8.561

PM7_Global_Hardness_ev 4.2805

PM7_Global_Softness_ev 0.2336175680411167

PM7_Chemical_Potential_ev -5.6365

PM7_Electronigativity_ev 5.6365

PM7_Back_Donation_Energy_ev -1.070125

PM7_Electrophilicity_ev 3.711030516294825

OPENEYE_Name 7-methyl-3-nitro-imidazo[1,2-a]pyridine

SMILES c1c(n2c(n1)cc(cc2)C)[N+](=O)[O-]

Canonical_SMILES Cc1ccn2c(c1)ncc2[N](=O)O

InChI 1/C8H7N3O2/c1-6-2-3-10-7(4-6)9-5-8(10)11(12)13/h2-5H,1H3

InChI_3D 1S/C8H8N3O2/c1-6-2-3-10-7(4-6)9-5-8(10)11(12)13/h2-5H,1H3,(H,12,13)

AuxInfo 1/0/N:8,5,6,4,1,7,3,2,9,10,11,12,13/E:(12,13)/CRV:11.5/rA:20nCCCCCCCCNNN+O-OHHHHHHH/rB:d1;;s3;;d5;d4s5;s7;s1d3;s2s3s6;s2;s11;d11;s1;s4;s5;s6;s8;s8;s8;/rC:3.2858,-.5036,0;2.6938,.311,0;1.736,-1.0071,0;.868,-1.5037,0;;.868,.5079,0;0,-1.0058,0;-.8653,-1.507,0;2.6938,-1.3184,0;1.736,0,0;3.0028,1.262,0;2.3337,2.0052,0;3.981,1.4699,0;3.7858,-.5036,0;.8677,-2.0037,0;-.4337,.2487,0;.868,1.0079,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.298,-1.7576,0;

Duplicates ChEBI183671_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183671_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183671_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183671_t0.sdf

Formula	C₈H₇N₃O₂
MW	177.16
InChIKey	ZOAYHVZFPBPFJI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.07
logP	1.9655
PSA	66.96
MR	47.3995
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.51073
PM7_Total_Energy_ev	-2222.37774
PM7_Electronic_Energy_ev	-11657.43064
PM7_Dipole_Debye	5.80304
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.917
PM7_LUMO_Energy_ev	-1.356
PM7_COSMO_Area_square_ang	192.94
PM7_COSMO_Volue_cubic_ang	194.45
PM7_Electron_Affinity_ev	1.356
PM7_Ionization_Energy_ev	9.917
PM7_Energy_Gap_ev	8.561
PM7_Global_Hardness_ev	4.2805
PM7_Global_Softness_ev	0.2336175680411167
PM7_Chemical_Potential_ev	-5.6365
PM7_Electronigativity_ev	5.6365
PM7_Back_Donation_Energy_ev	-1.070125
PM7_Electrophilicity_ev	3.711030516294825
OPENEYE_Name	7-methyl-3-nitro-imidazo[1,2-a]pyridine
SMILES	c1c(n2c(n1)cc(cc2)C)[N+](=O)[O-]
Canonical_SMILES	Cc1ccn2c(c1)ncc2[N](=O)O
InChI	1/C8H7N3O2/c1-6-2-3-10-7(4-6)9-5-8(10)11(12)13/h2-5H,1H3
InChI_3D	1S/C8H8N3O2/c1-6-2-3-10-7(4-6)9-5-8(10)11(12)13/h2-5H,1H3,(H,12,13)
AuxInfo	1/0/N:8,5,6,4,1,7,3,2,9,10,11,12,13/E:(12,13)/CRV:11.5/rA:20nCCCCCCCCNNN+O-OHHHHHHH/rB:d1;;s3;;d5;d4s5;s7;s1d3;s2s3s6;s2;s11;d11;s1;s4;s5;s6;s8;s8;s8;/rC:3.2858,-.5036,0;2.6938,.311,0;1.736,-1.0071,0;.868,-1.5037,0;;.868,.5079,0;0,-1.0058,0;-.8653,-1.507,0;2.6938,-1.3184,0;1.736,0,0;3.0028,1.262,0;2.3337,2.0052,0;3.981,1.4699,0;3.7858,-.5036,0;.8677,-2.0037,0;-.4337,.2487,0;.868,1.0079,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.298,-1.7576,0;
Duplicates	ChEBI183671_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183671_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183671_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183671_t0.sdf