CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31729_m1 (9723)

Formula C₉H₈N₃O₃

MW 206.18

InChIKey ZGGPNDKKJIWQJU-HFJDBMKUNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 0.6628

PSA 91.65

MR 52.304

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.20352

PM7_Total_Energy_ev -2658.58073

PM7_Electronic_Energy_ev -13978.18413

PM7_Dipole_Debye 18.33135

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.173

PM7_LUMO_Energy_ev 1.25

PM7_COSMO_Area_square_ang 231.62

PM7_COSMO_Volue_cubic_ang 234.14

PM7_Electron_Affinity_ev -1.25

PM7_Ionization_Energy_ev 5.173

PM7_Energy_Gap_ev 6.423

PM7_Global_Hardness_ev 3.2115

PM7_Global_Softness_ev 0.31138097462245057

PM7_Chemical_Potential_ev -1.9615

PM7_Electronigativity_ev 1.9615

PM7_Back_Donation_Energy_ev -0.802875

PM7_Electrophilicity_ev 0.5990163864237895

OPENEYE_Name (2~{E})-2-(pyridine-4-carbonylhydrazono)propanoate

SMILES c1cnccc1C(=O)NN=C(C(=O)[O-])C

Canonical_SMILES O=C(c1ccncc1)N/N=C(/C(=O)O)C

InChI 1/C9H9N3O3/c1-6(9(14)15)11-12-8(13)7-2-4-10-5-3-7/h2-5H,1H3,(H,12,13)(H,14,15)/p-1/fC9H8N3O3/h12H/q-1

InChI_3D 1S/C9H9N3O3/c1-6(9(14)15)11-12-8(13)7-2-4-10-5-3-7/h2-5H,1H3,(H,12,13)(H,14,15)/b11-6+

AuxInfo 1/1/N:9,1,2,3,4,7,5,6,8,10,11,12,14,13,15/E:(2,3)(4,5)(14,15)/F:m/E:m/rA:23nCCCCCCCCCNNNO-OOHHHHHHHH/rB:;d1;s2;s1d2;s5;;s7;s7;s3d4;w7;s6s11;s8;d6;d8;s1;s2;s3;s4;s9;s9;s9;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,-1,0;1.7321,-3,0;2.5981,-2.5,0;1.7321,-4,0;0,2.0104,0;.866,-2.5,0;.866,-1.5,0;2.5981,-1.5,0;-.866,-1.5,0;3.4641,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2321,-4,0;2.2321,-4,0;1.7321,-4.5,0;1.299,-1.25,0;

Duplicates ChEBI31729_m1;ChEBI31729_m3

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31729_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31729_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31729_m1.sdf

Formula	C₉H₈N₃O₃
MW	206.18
InChIKey	ZGGPNDKKJIWQJU-HFJDBMKUNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	0.6628
PSA	91.65
MR	52.304
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.20352
PM7_Total_Energy_ev	-2658.58073
PM7_Electronic_Energy_ev	-13978.18413
PM7_Dipole_Debye	18.33135
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.173
PM7_LUMO_Energy_ev	1.25
PM7_COSMO_Area_square_ang	231.62
PM7_COSMO_Volue_cubic_ang	234.14
PM7_Electron_Affinity_ev	-1.25
PM7_Ionization_Energy_ev	5.173
PM7_Energy_Gap_ev	6.423
PM7_Global_Hardness_ev	3.2115
PM7_Global_Softness_ev	0.31138097462245057
PM7_Chemical_Potential_ev	-1.9615
PM7_Electronigativity_ev	1.9615
PM7_Back_Donation_Energy_ev	-0.802875
PM7_Electrophilicity_ev	0.5990163864237895
OPENEYE_Name	(2~{E})-2-(pyridine-4-carbonylhydrazono)propanoate
SMILES	c1cnccc1C(=O)NN=C(C(=O)[O-])C
Canonical_SMILES	O=C(c1ccncc1)N/N=C(/C(=O)O)C
InChI	1/C9H9N3O3/c1-6(9(14)15)11-12-8(13)7-2-4-10-5-3-7/h2-5H,1H3,(H,12,13)(H,14,15)/p-1/fC9H8N3O3/h12H/q-1
InChI_3D	1S/C9H9N3O3/c1-6(9(14)15)11-12-8(13)7-2-4-10-5-3-7/h2-5H,1H3,(H,12,13)(H,14,15)/b11-6+
AuxInfo	1/1/N:9,1,2,3,4,7,5,6,8,10,11,12,14,13,15/E:(2,3)(4,5)(14,15)/F:m/E:m/rA:23nCCCCCCCCCNNNO-OOHHHHHHHH/rB:;d1;s2;s1d2;s5;;s7;s7;s3d4;w7;s6s11;s8;d6;d8;s1;s2;s3;s4;s9;s9;s9;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,-1,0;1.7321,-3,0;2.5981,-2.5,0;1.7321,-4,0;0,2.0104,0;.866,-2.5,0;.866,-1.5,0;2.5981,-1.5,0;-.866,-1.5,0;3.4641,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2321,-4,0;2.2321,-4,0;1.7321,-4.5,0;1.299,-1.25,0;
Duplicates	ChEBI31729_m1;ChEBI31729_m3
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31729_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31729_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31729_m1.sdf