CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46861 (13713)

Formula C₇H₃NO₄

MW 165.11

InChIKey MUYSADWCWFFZKR-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 -1.64

logP 0.478

PSA 87.49

MR 38.1556

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.89584

PM7_Total_Energy_ev -2267.99383

PM7_Electronic_Energy_ev -10183.01831

PM7_Dipole_Debye 10.10515

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.659

PM7_LUMO_Energy_ev 6.626

PM7_COSMO_Area_square_ang 174.39

PM7_COSMO_Volue_cubic_ang 174.51

PM7_Electron_Affinity_ev -6.626

PM7_Ionization_Energy_ev 1.659

PM7_Energy_Gap_ev 8.285

PM7_Global_Hardness_ev 4.1425

PM7_Global_Softness_ev 0.24140012070006034

PM7_Chemical_Potential_ev 2.4835

PM7_Electronigativity_ev -2.4835

PM7_Back_Donation_Energy_ev -1.035625

PM7_Electrophilicity_ev 0.7444504828002414

OPENEYE_Name pyridine-3,4-dicarboxylate

SMILES c1cncc(c1C(=O)[O-])C(=O)[O-]

Canonical_SMILES OC(=O)c1cnccc1C(=O)O

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

InChI_3D 1S/C7H5NO4/c9-6(10)4-1-2-8-3-5(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:(9,10)(11,12)/F:m/E:m/rA:15nCCCCCCCNO-O-OOHHH/rB:d1;;s1;s3d4;s4;s5;s2d3;s6;s7;d6;d7;s1;s2;s3;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,-1,0;1.7328,-.0038,0;0,2.0104,0;.866,-1.5,0;2.5995,.495,0;-.866,-1.5,0;1.7313,-1.0038,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;

Duplicates ChEBI46861

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46861.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46861.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46861.sdf

Formula	C₇H₃NO₄
MW	165.11
InChIKey	MUYSADWCWFFZKR-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	-1.64
logP	0.478
PSA	87.49
MR	38.1556
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.89584
PM7_Total_Energy_ev	-2267.99383
PM7_Electronic_Energy_ev	-10183.01831
PM7_Dipole_Debye	10.10515
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.659
PM7_LUMO_Energy_ev	6.626
PM7_COSMO_Area_square_ang	174.39
PM7_COSMO_Volue_cubic_ang	174.51
PM7_Electron_Affinity_ev	-6.626
PM7_Ionization_Energy_ev	1.659
PM7_Energy_Gap_ev	8.285
PM7_Global_Hardness_ev	4.1425
PM7_Global_Softness_ev	0.24140012070006034
PM7_Chemical_Potential_ev	2.4835
PM7_Electronigativity_ev	-2.4835
PM7_Back_Donation_Energy_ev	-1.035625
PM7_Electrophilicity_ev	0.7444504828002414
OPENEYE_Name	pyridine-3,4-dicarboxylate
SMILES	c1cncc(c1C(=O)[O-])C(=O)[O-]
Canonical_SMILES	OC(=O)c1cnccc1C(=O)O
InChI	1/C7H5NO4/c9-6(10)4-1-2-8-3-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-2/fC7H3NO4/q-2
InChI_3D	1S/C7H5NO4/c9-6(10)4-1-2-8-3-5(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:(9,10)(11,12)/F:m/E:m/rA:15nCCCCCCCNO-O-OOHHH/rB:d1;;s1;s3d4;s4;s5;s2d3;s6;s7;d6;d7;s1;s2;s3;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,-1,0;1.7328,-.0038,0;0,2.0104,0;.866,-1.5,0;2.5995,.495,0;-.866,-1.5,0;1.7313,-1.0038,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;
Duplicates	ChEBI46861
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46861.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46861.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46861.sdf