CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8342_p0_t0 (3734)

Formula C₁₁H₁₂N₂O₆

MW 268.23

InChIKey ZZZQMKRQWYRKFG-AQCGAFNYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -9.68

logP -0.188

PSA 136.29

MR 67.6461

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.2237

PM7_Total_Energy_ev -3656.8355

PM7_Electronic_Energy_ev -21283.96093

PM7_Dipole_Debye 4.50872

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.982

PM7_LUMO_Energy_ev -1.319

PM7_COSMO_Area_square_ang 285.1

PM7_COSMO_Volue_cubic_ang 295.68

PM7_Electron_Affinity_ev 1.319

PM7_Ionization_Energy_ev 8.982

PM7_Energy_Gap_ev 7.663

PM7_Global_Hardness_ev 3.8315

PM7_Global_Softness_ev 0.26099438862064467

PM7_Chemical_Potential_ev -5.1505

PM7_Electronigativity_ev 5.1505

PM7_Back_Donation_Energy_ev -0.957875

PM7_Electrophilicity_ev 3.4617839292705206

OPENEYE_Name (2~{S},4~{E})-4-[(2~{Z})-2-(carboxymethylimino)ethylidene]-2,3-dihydro-1~{H}-pyridine-2,6-dicarboxylic acid

SMILES C1=C(NC(CC1=CC=NCC(=O)O)C(=O)O)C(=O)O

Canonical_SMILES OC(=O)C/N=CC=C1/C[C@H](NC(=C1)C(=O)O)C(=O)O

InChI 1/C11H12N2O6/c14-9(15)5-12-2-1-6-3-7(10(16)17)13-8(4-6)11(18)19/h1-3,8,13H,4-5H2,(H,14,15)(H,16,17)(H,18,19)/f/h14,16,18H

InChI_3D 1S/C11H12N2O6/c14-9(15)5-12-2-1-6-3-7(10(16)17)13-8(4-6)11(18)19/h1-3,8,13H,4-5H2,(H,14,15)(H,16,17)(H,18,19)/b6-1-,12-2-/t8-/m0/s1

AuxInfo 1/1/N:4,5,1,9,11,3,2,10,8,6,7,12,13,16,19,14,17,15,18/E:(14,15)(16,17)(18,19)/F:4,5,1,9,11,3,2,10,8,6,7,12,13,19,16,17,14,18,15/rA:31cCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHH/rB:d1;s1;w3;s4;s2;;;s3;s7s9;s8;w5s11;s2s10;d6;d7;d8;s6;s7;s8;s1;s4;s5;s9;s9;s10;s11;s11;s13;s17;s18;s19;/rC:-.8675,.4975,0;-.8675,1.5027,0;;0,-1,0;.866,-1.5,0;-1.735,2.0001,0;1.4725,3.1448,0;2.5981,-3.5,0;.8675,.4975,0;.8675,1.5027,0;1.7321,-3,0;.866,-2.5,0;0,2.0104,0;-1.7379,3.0001,0;2.458,3.3146,0;2.5981,-4.5,0;-2.5995,1.4976,0;.8327,3.9134,0;3.4641,-3,0;-1.3001,.2469,0;-.433,-1.25,0;1.299,-1.25,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;1.4821,-3.433,0;1.9821,-2.567,0;0,2.5104,0;-3.0333,1.7463,0;1.0056,4.3825,0;3.8971,-3.25,0;

Duplicates ChEBI8342_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8342_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8342_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8342_p0_t0.sdf

Formula	C₁₁H₁₂N₂O₆
MW	268.23
InChIKey	ZZZQMKRQWYRKFG-AQCGAFNYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-9.68
logP	-0.188
PSA	136.29
MR	67.6461
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.2237
PM7_Total_Energy_ev	-3656.8355
PM7_Electronic_Energy_ev	-21283.96093
PM7_Dipole_Debye	4.50872
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.982
PM7_LUMO_Energy_ev	-1.319
PM7_COSMO_Area_square_ang	285.1
PM7_COSMO_Volue_cubic_ang	295.68
PM7_Electron_Affinity_ev	1.319
PM7_Ionization_Energy_ev	8.982
PM7_Energy_Gap_ev	7.663
PM7_Global_Hardness_ev	3.8315
PM7_Global_Softness_ev	0.26099438862064467
PM7_Chemical_Potential_ev	-5.1505
PM7_Electronigativity_ev	5.1505
PM7_Back_Donation_Energy_ev	-0.957875
PM7_Electrophilicity_ev	3.4617839292705206
OPENEYE_Name	(2~{S},4~{E})-4-[(2~{Z})-2-(carboxymethylimino)ethylidene]-2,3-dihydro-1~{H}-pyridine-2,6-dicarboxylic acid
SMILES	C1=C(NC(CC1=CC=NCC(=O)O)C(=O)O)C(=O)O
Canonical_SMILES	OC(=O)C/N=CC=C1/C[C@H](NC(=C1)C(=O)O)C(=O)O
InChI	1/C11H12N2O6/c14-9(15)5-12-2-1-6-3-7(10(16)17)13-8(4-6)11(18)19/h1-3,8,13H,4-5H2,(H,14,15)(H,16,17)(H,18,19)/f/h14,16,18H
InChI_3D	1S/C11H12N2O6/c14-9(15)5-12-2-1-6-3-7(10(16)17)13-8(4-6)11(18)19/h1-3,8,13H,4-5H2,(H,14,15)(H,16,17)(H,18,19)/b6-1-,12-2-/t8-/m0/s1
AuxInfo	1/1/N:4,5,1,9,11,3,2,10,8,6,7,12,13,16,19,14,17,15,18/E:(14,15)(16,17)(18,19)/F:4,5,1,9,11,3,2,10,8,6,7,12,13,19,16,17,14,18,15/rA:31cCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHH/rB:d1;s1;w3;s4;s2;;;s3;s7s9;s8;w5s11;s2s10;d6;d7;d8;s6;s7;s8;s1;s4;s5;s9;s9;s10;s11;s11;s13;s17;s18;s19;/rC:-.8675,.4975,0;-.8675,1.5027,0;;0,-1,0;.866,-1.5,0;-1.735,2.0001,0;1.4725,3.1448,0;2.5981,-3.5,0;.8675,.4975,0;.8675,1.5027,0;1.7321,-3,0;.866,-2.5,0;0,2.0104,0;-1.7379,3.0001,0;2.458,3.3146,0;2.5981,-4.5,0;-2.5995,1.4976,0;.8327,3.9134,0;3.4641,-3,0;-1.3001,.2469,0;-.433,-1.25,0;1.299,-1.25,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;1.4821,-3.433,0;1.9821,-2.567,0;0,2.5104,0;-3.0333,1.7463,0;1.0056,4.3825,0;3.8971,-3.25,0;
Duplicates	ChEBI8342_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8342_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8342_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8342_p0_t0.sdf