CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36167 (11753)

Formula C₇H₃NO₄

MW 165.11

InChIKey WJJMNDUMQPNECX-ABQQBJOLNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 17

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.61

logP 0.478

PSA 87.49

MR 38.1556

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.10427

PM7_Total_Energy_ev -2268.01137

PM7_Electronic_Energy_ev -9862.21582

PM7_Dipole_Debye 9.02627

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -2.159

PM7_LUMO_Energy_ev 6.484

PM7_COSMO_Area_square_ang 179.13

PM7_COSMO_Volue_cubic_ang 174.65

PM7_Electron_Affinity_ev -6.484

PM7_Ionization_Energy_ev 2.159

PM7_Energy_Gap_ev 8.643

PM7_Global_Hardness_ev 4.3215

PM7_Global_Softness_ev 0.23140113386555594

PM7_Chemical_Potential_ev 2.1625

PM7_Electronigativity_ev -2.1625

PM7_Back_Donation_Energy_ev -1.080375

PM7_Electrophilicity_ev 0.5410628543329862

OPENEYE_Name pyridine-2,6-dicarboxylate

SMILES c1cc(nc(c1)C(=O)[O-])C(=O)[O-]

Canonical_SMILES OC(=O)c1cccc(n1)C(=O)O

InChI 1/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-2/fC7H3NO4/q-2

InChI_3D 1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,11,10,12/E:(2,3)(4,5)(6,7)(9,10,11,12)/gE:(1,2)/F:m/E:m/rA:15nCCCCCCCNO-O-OOHHH/rB:d1;s1;s2;d3;s4;s5;d4s5;s6;s7;d6;d7;s1;s2;s3;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.735,2.0001,0;1.735,2.0001,0;0,2.0104,0;-2.5995,1.4976,0;1.7379,3.0001,0;-1.7379,3.0001,0;2.5995,1.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;

Duplicates ChEBI36167

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36167.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36167.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36167.sdf

Formula	C₇H₃NO₄
MW	165.11
InChIKey	WJJMNDUMQPNECX-ABQQBJOLNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	17
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.61
logP	0.478
PSA	87.49
MR	38.1556
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.10427
PM7_Total_Energy_ev	-2268.01137
PM7_Electronic_Energy_ev	-9862.21582
PM7_Dipole_Debye	9.02627
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-2.159
PM7_LUMO_Energy_ev	6.484
PM7_COSMO_Area_square_ang	179.13
PM7_COSMO_Volue_cubic_ang	174.65
PM7_Electron_Affinity_ev	-6.484
PM7_Ionization_Energy_ev	2.159
PM7_Energy_Gap_ev	8.643
PM7_Global_Hardness_ev	4.3215
PM7_Global_Softness_ev	0.23140113386555594
PM7_Chemical_Potential_ev	2.1625
PM7_Electronigativity_ev	-2.1625
PM7_Back_Donation_Energy_ev	-1.080375
PM7_Electrophilicity_ev	0.5410628543329862
OPENEYE_Name	pyridine-2,6-dicarboxylate
SMILES	c1cc(nc(c1)C(=O)[O-])C(=O)[O-]
Canonical_SMILES	OC(=O)c1cccc(n1)C(=O)O
InChI	1/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-2/fC7H3NO4/q-2
InChI_3D	1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,11,10,12/E:(2,3)(4,5)(6,7)(9,10,11,12)/gE:(1,2)/F:m/E:m/rA:15nCCCCCCCNO-O-OOHHH/rB:d1;s1;s2;d3;s4;s5;d4s5;s6;s7;d6;d7;s1;s2;s3;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.735,2.0001,0;1.735,2.0001,0;0,2.0104,0;-2.5995,1.4976,0;1.7379,3.0001,0;-1.7379,3.0001,0;2.5995,1.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;
Duplicates	ChEBI36167
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36167.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36167.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36167.sdf