CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46839 (13708)

Formula C₇H₃NO₄

MW 165.11

InChIKey MJIVRKPEXXHNJT-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 -1.7

logP 0.478

PSA 87.49

MR 38.1556

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.35558

PM7_Total_Energy_ev -2268.45684

PM7_Electronic_Energy_ev -9893.66303

PM7_Dipole_Debye 6.38075

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -2.157

PM7_LUMO_Energy_ev 6.446

PM7_COSMO_Area_square_ang 177.81

PM7_COSMO_Volue_cubic_ang 174.5

PM7_Electron_Affinity_ev -6.446

PM7_Ionization_Energy_ev 2.157

PM7_Energy_Gap_ev 8.603

PM7_Global_Hardness_ev 4.3015

PM7_Global_Softness_ev 0.2324770428920144

PM7_Chemical_Potential_ev 2.1445

PM7_Electronigativity_ev -2.1445

PM7_Back_Donation_Energy_ev -1.075375

PM7_Electrophilicity_ev 0.534567040567244

OPENEYE_Name pyridine-2,4-dicarboxylate

SMILES c1cnc(cc1C(=O)[O-])C(=O)[O-]

Canonical_SMILES OC(=O)c1ccnc(c1)C(=O)O

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

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

AuxInfo 1/1/N:1,3,2,4,5,6,7,8,9,11,10,12/E:(9,10)(11,12)/F:m/E:m/rA:15nCCCCCCCNO-O-OOHHH/rB:;d1;s1d2;s2;s4;s5;s3d5;s6;s7;d6;d7;s1;s2;s3;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;0,-1,0;1.735,2.0001,0;0,2.0104,0;.866,-1.5,0;1.7379,3.0001,0;-.866,-1.5,0;2.5995,1.4976,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;

Duplicates ChEBI46839

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46839.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46839.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46839.sdf

Formula	C₇H₃NO₄
MW	165.11
InChIKey	MJIVRKPEXXHNJT-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	-1.7
logP	0.478
PSA	87.49
MR	38.1556
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.35558
PM7_Total_Energy_ev	-2268.45684
PM7_Electronic_Energy_ev	-9893.66303
PM7_Dipole_Debye	6.38075
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-2.157
PM7_LUMO_Energy_ev	6.446
PM7_COSMO_Area_square_ang	177.81
PM7_COSMO_Volue_cubic_ang	174.5
PM7_Electron_Affinity_ev	-6.446
PM7_Ionization_Energy_ev	2.157
PM7_Energy_Gap_ev	8.603
PM7_Global_Hardness_ev	4.3015
PM7_Global_Softness_ev	0.2324770428920144
PM7_Chemical_Potential_ev	2.1445
PM7_Electronigativity_ev	-2.1445
PM7_Back_Donation_Energy_ev	-1.075375
PM7_Electrophilicity_ev	0.534567040567244
OPENEYE_Name	pyridine-2,4-dicarboxylate
SMILES	c1cnc(cc1C(=O)[O-])C(=O)[O-]
Canonical_SMILES	OC(=O)c1ccnc(c1)C(=O)O
InChI	1/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-2/fC7H3NO4/q-2
InChI_3D	1S/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)
AuxInfo	1/1/N:1,3,2,4,5,6,7,8,9,11,10,12/E:(9,10)(11,12)/F:m/E:m/rA:15nCCCCCCCNO-O-OOHHH/rB:;d1;s1d2;s2;s4;s5;s3d5;s6;s7;d6;d7;s1;s2;s3;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;0,-1,0;1.735,2.0001,0;0,2.0104,0;.866,-1.5,0;1.7379,3.0001,0;-.866,-1.5,0;2.5995,1.4976,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;
Duplicates	ChEBI46839
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46839.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46839.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46839.sdf