CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8342_p0_t1 (3735)

Formula C₁₁H₉N₂O₆

MW 265.2

InChIKey TYWLRVRWNBSLNZ-PHAOAYBGNA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -5.63

logP -0.7236

PSA 136.62

MR 68.4144

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.84288

PM7_Total_Energy_ev -3615.55571

PM7_Electronic_Energy_ev -20254.41081

PM7_Dipole_Debye 3.40151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.445

PM7_LUMO_Energy_ev 8.127

PM7_COSMO_Area_square_ang 282.82

PM7_COSMO_Volue_cubic_ang 295.53

PM7_Electron_Affinity_ev -8.127

PM7_Ionization_Energy_ev 0.445

PM7_Energy_Gap_ev 8.572

PM7_Global_Hardness_ev 4.286

PM7_Global_Softness_ev 0.2333177788147457

PM7_Chemical_Potential_ev 3.841

PM7_Electronigativity_ev -3.841

PM7_Back_Donation_Energy_ev -1.0715

PM7_Electrophilicity_ev 1.721101376574895

OPENEYE_Name (2~{S})-4-[(2~{Z})-2-(carboxylatomethylimino)ethyl]-2,3-dihydropyridine-2,6-dicarboxylate

SMILES C1=C(CC(N=C1C(=O)[O-])C(=O)[O-])CC=NCC(=O)[O-]

Canonical_SMILES OC(=O)C/N=CCC1=CC(=N[C@@H](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/h2-3,8H,1,4-5H2,(H,14,15)(H,16,17)(H,18,19)/p-3/fC11H9N2O6/q-3

InChI_3D 1S/C11H12N2O6/c14-9(15)5-12-2-1-6-3-7(10(16)17)13-8(4-6)11(18)19/h2-3,8H,1,4-5H2,(H,14,15)(H,16,17)(H,18,19)/b12-2-/t8-/m0/s1

AuxInfo 1/1/N:10,4,1,8,11,2,3,9,7,5,6,13,12,16,19,14,17,15,18/E:(14,15)(16,17)(18,19)/F:m/E:m/rA:28cCCCCCCCCCCCNNO-O-O-OOOHHHHHHHHH/rB:d1;s1;;s3;;;s2;s6s8;s2s4;s7;d3s9;w4s11;s5;s6;s7;d5;d6;d7;s1;s4;s8;s8;s9;s10;s10;s11;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;0,-2,0;-1.735,2.0001,0;1.2132,2.441,0;.866,-4.5,0;.8675,.4975,0;.8675,1.5027,0;0,-1,0;.866,-3.5,0;0,2.0104,0;.866,-2.5,0;-2.5995,1.4976,0;.5734,3.2096,0;1.7321,-5,0;-1.7379,3.0001,0;2.1987,2.6108,0;0,-5,0;-1.3001,.2469,0;-.433,-2.25,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;.5,-1,0;-.5,-1,0;.366,-3.5,0;1.366,-3.5,0;

Duplicates ChEBI8342_p0_t1;ChEBI8342_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8342_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8342_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8342_p0_t1.sdf

Formula	C₁₁H₉N₂O₆
MW	265.2
InChIKey	TYWLRVRWNBSLNZ-PHAOAYBGNA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-5.63
logP	-0.7236
PSA	136.62
MR	68.4144
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.84288
PM7_Total_Energy_ev	-3615.55571
PM7_Electronic_Energy_ev	-20254.41081
PM7_Dipole_Debye	3.40151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.445
PM7_LUMO_Energy_ev	8.127
PM7_COSMO_Area_square_ang	282.82
PM7_COSMO_Volue_cubic_ang	295.53
PM7_Electron_Affinity_ev	-8.127
PM7_Ionization_Energy_ev	0.445
PM7_Energy_Gap_ev	8.572
PM7_Global_Hardness_ev	4.286
PM7_Global_Softness_ev	0.2333177788147457
PM7_Chemical_Potential_ev	3.841
PM7_Electronigativity_ev	-3.841
PM7_Back_Donation_Energy_ev	-1.0715
PM7_Electrophilicity_ev	1.721101376574895
OPENEYE_Name	(2~{S})-4-[(2~{Z})-2-(carboxylatomethylimino)ethyl]-2,3-dihydropyridine-2,6-dicarboxylate
SMILES	C1=C(CC(N=C1C(=O)[O-])C(=O)[O-])CC=NCC(=O)[O-]
Canonical_SMILES	OC(=O)C/N=CCC1=CC(=N[C@@H](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/h2-3,8H,1,4-5H2,(H,14,15)(H,16,17)(H,18,19)/p-3/fC11H9N2O6/q-3
InChI_3D	1S/C11H12N2O6/c14-9(15)5-12-2-1-6-3-7(10(16)17)13-8(4-6)11(18)19/h2-3,8H,1,4-5H2,(H,14,15)(H,16,17)(H,18,19)/b12-2-/t8-/m0/s1
AuxInfo	1/1/N:10,4,1,8,11,2,3,9,7,5,6,13,12,16,19,14,17,15,18/E:(14,15)(16,17)(18,19)/F:m/E:m/rA:28cCCCCCCCCCCCNNO-O-O-OOOHHHHHHHHH/rB:d1;s1;;s3;;;s2;s6s8;s2s4;s7;d3s9;w4s11;s5;s6;s7;d5;d6;d7;s1;s4;s8;s8;s9;s10;s10;s11;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;0,-2,0;-1.735,2.0001,0;1.2132,2.441,0;.866,-4.5,0;.8675,.4975,0;.8675,1.5027,0;0,-1,0;.866,-3.5,0;0,2.0104,0;.866,-2.5,0;-2.5995,1.4976,0;.5734,3.2096,0;1.7321,-5,0;-1.7379,3.0001,0;2.1987,2.6108,0;0,-5,0;-1.3001,.2469,0;-.433,-2.25,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;.5,-1,0;-.5,-1,0;.366,-3.5,0;1.366,-3.5,0;
Duplicates	ChEBI8342_p0_t1;ChEBI8342_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8342_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8342_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8342_p0_t1.sdf