CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI44737 (13427)

Formula C₇H₅NO₄

MW 167.12

InChIKey MJIVRKPEXXHNJT-FLKJISBTNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.12

logP 0.478

PSA 87.49

MR 38.1556

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.23448

PM7_Total_Energy_ev -2294.57869

PM7_Electronic_Energy_ev -10493.94534

PM7_Dipole_Debye 3.22326

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.114

PM7_LUMO_Energy_ev -1.671

PM7_COSMO_Area_square_ang 179.39

PM7_COSMO_Volue_cubic_ang 176.14

PM7_Electron_Affinity_ev 1.671

PM7_Ionization_Energy_ev 11.114

PM7_Energy_Gap_ev 9.443

PM7_Global_Hardness_ev 4.7215

PM7_Global_Softness_ev 0.2117970983797522

PM7_Chemical_Potential_ev -6.3925

PM7_Electronigativity_ev 6.3925

PM7_Back_Donation_Energy_ev -1.180375

PM7_Electrophilicity_ev 4.327444270888489

OPENEYE_Name pyridine-2,4-dicarboxylic acid

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)/f/h9,11H

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:1,3,2,4,5,6,7,8,11,9,12,10/rA:17nCCCCCCCNOOOOHHHHH/rB:;d1;s1d2;s2;s4;s5;s3d5;d6;d7;s6;s7;s1;s2;s3;s11;s12;/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;2.5995,1.4976,0;.866,-1.5,0;1.7379,3.0001,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;.866,-2,0;2.1717,3.2489,0;

Duplicates ChEBI44737

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44737.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44737.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44737.sdf

Formula	C₇H₅NO₄
MW	167.12
InChIKey	MJIVRKPEXXHNJT-FLKJISBTNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.12
logP	0.478
PSA	87.49
MR	38.1556
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.23448
PM7_Total_Energy_ev	-2294.57869
PM7_Electronic_Energy_ev	-10493.94534
PM7_Dipole_Debye	3.22326
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.114
PM7_LUMO_Energy_ev	-1.671
PM7_COSMO_Area_square_ang	179.39
PM7_COSMO_Volue_cubic_ang	176.14
PM7_Electron_Affinity_ev	1.671
PM7_Ionization_Energy_ev	11.114
PM7_Energy_Gap_ev	9.443
PM7_Global_Hardness_ev	4.7215
PM7_Global_Softness_ev	0.2117970983797522
PM7_Chemical_Potential_ev	-6.3925
PM7_Electronigativity_ev	6.3925
PM7_Back_Donation_Energy_ev	-1.180375
PM7_Electrophilicity_ev	4.327444270888489
OPENEYE_Name	pyridine-2,4-dicarboxylic acid
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)/f/h9,11H
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:1,3,2,4,5,6,7,8,11,9,12,10/rA:17nCCCCCCCNOOOOHHHHH/rB:;d1;s1d2;s2;s4;s5;s3d5;d6;d7;s6;s7;s1;s2;s3;s11;s12;/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;2.5995,1.4976,0;.866,-1.5,0;1.7379,3.0001,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;.866,-2,0;2.1717,3.2489,0;
Duplicates	ChEBI44737
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44737.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44737.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44737.sdf