CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183671_t1 (98458)

Formula C₈H₈N₃O₂

MW 178.17

InChIKey ZOAYHVZFPBPFJI-SBMSLKADNA-O

Entry_Date 2023-11-01

Net_Charge 1

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 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.21

logP 2.2883

PSA 66.02

MR 49.9427

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 211.3458

PM7_Total_Energy_ev -2228.89787

PM7_Electronic_Energy_ev -11920.5778

PM7_Dipole_Debye 8.03248

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -14.471

PM7_LUMO_Energy_ev -5.782

PM7_COSMO_Area_square_ang 194.95

PM7_COSMO_Volue_cubic_ang 196.47

PM7_Electron_Affinity_ev 5.782

PM7_Ionization_Energy_ev 14.471

PM7_Energy_Gap_ev 8.689

PM7_Global_Hardness_ev 4.3445

PM7_Global_Softness_ev 0.23017608470479917

PM7_Chemical_Potential_ev -10.1265

PM7_Electronigativity_ev 10.1265

PM7_Back_Donation_Energy_ev -1.086125

PM7_Electrophilicity_ev 11.801818650017264

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

SMILES c1c(n2c([nH+]1)cc(cc2)C)N(=O)=O

Canonical_SMILES Cc1ccn2c(c1)[nH]cc2N(=O)=O

InChI 1/C8H7N3O2/c1-6-2-3-10-7(4-6)9-5-8(10)11(12)13/h2-5H,1H3/p+1/fC8H8N3O2/h9H/q+1

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

AuxInfo 1/1/N:8,5,6,4,1,7,3,2,9,10,11,12,13/E:(12,13)/F:m/E:m/CRV:11.5/rA:21nCCCCCCCCN+NNOOHHHHHHHH/rB:d1;;s3;;d5;d4s5;s7;s1d3;s2s3s6;s2;d11;d11;s1;s4;s5;s6;s8;s8;s8;s9;/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;2.8483,-1.7939,0;

Duplicates ChEBI183671_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183671_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183671_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183671_t1.sdf

Formula	C₈H₈N₃O₂
MW	178.17
InChIKey	ZOAYHVZFPBPFJI-SBMSLKADNA-O
Entry_Date	2023-11-01
Net_Charge	1
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	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.21
logP	2.2883
PSA	66.02
MR	49.9427
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	211.3458
PM7_Total_Energy_ev	-2228.89787
PM7_Electronic_Energy_ev	-11920.5778
PM7_Dipole_Debye	8.03248
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-14.471
PM7_LUMO_Energy_ev	-5.782
PM7_COSMO_Area_square_ang	194.95
PM7_COSMO_Volue_cubic_ang	196.47
PM7_Electron_Affinity_ev	5.782
PM7_Ionization_Energy_ev	14.471
PM7_Energy_Gap_ev	8.689
PM7_Global_Hardness_ev	4.3445
PM7_Global_Softness_ev	0.23017608470479917
PM7_Chemical_Potential_ev	-10.1265
PM7_Electronigativity_ev	10.1265
PM7_Back_Donation_Energy_ev	-1.086125
PM7_Electrophilicity_ev	11.801818650017264
OPENEYE_Name	7-methyl-3-nitro-imidazo[1,2-a]pyridin-1-ium
SMILES	c1c(n2c([nH+]1)cc(cc2)C)N(=O)=O
Canonical_SMILES	Cc1ccn2c(c1)[nH]cc2N(=O)=O
InChI	1/C8H7N3O2/c1-6-2-3-10-7(4-6)9-5-8(10)11(12)13/h2-5H,1H3/p+1/fC8H8N3O2/h9H/q+1
InChI_3D	1S/C8H8N3O2/c1-6-2-3-10-7(4-6)9-5-8(10)11(12)13/h2-5,9H,1H3
AuxInfo	1/1/N:8,5,6,4,1,7,3,2,9,10,11,12,13/E:(12,13)/F:m/E:m/CRV:11.5/rA:21nCCCCCCCCN+NNOOHHHHHHHH/rB:d1;;s3;;d5;d4s5;s7;s1d3;s2s3s6;s2;d11;d11;s1;s4;s5;s6;s8;s8;s8;s9;/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;2.8483,-1.7939,0;
Duplicates	ChEBI183671_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183671_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183671_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183671_t1.sdf