CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8342_p7_t0 (3736)

Formula C₁₁H₁₀N₂O₆

MW 266.21

InChIKey ZZZQMKRQWYRKFG-VBWJYMCTNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -7.54

logP 0.0262

PSA 140.87

MR 68.6088

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -237.94406

PM7_Total_Energy_ev -3631.71954

PM7_Electronic_Energy_ev -20718.00499

PM7_Dipole_Debye 11.41403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.132

PM7_LUMO_Energy_ev 3.588

PM7_COSMO_Area_square_ang 280.82

PM7_COSMO_Volue_cubic_ang 293.95

PM7_Electron_Affinity_ev -3.588

PM7_Ionization_Energy_ev 3.132

PM7_Energy_Gap_ev 6.72

PM7_Global_Hardness_ev 3.36

PM7_Global_Softness_ev 0.2976190476190476

PM7_Chemical_Potential_ev 0.228

PM7_Electronigativity_ev -0.228

PM7_Back_Donation_Energy_ev -0.84

PM7_Electrophilicity_ev 0.007735714285714286

OPENEYE_Name (2~{S},4~{E})-4-[(2~{Z})-2-(carboxylatomethylimino)ethylidene]-2,3-dihydro-1~{H}-pyridin-1-ium-2,6-dicarboxylate

SMILES C1=C([NH2+]C(CC1=CC=NCC(=O)[O-])C(=O)[O-])C(=O)[O-]

Canonical_SMILES OC(=O)C/N=CC=C1/C[C@H]([NH2+]C(=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)/p-2/fC11H10N2O6/h13H/q-2

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)/p+1/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:m/E:m/rA:29cCCCCCCCCCCCNN+OOOO-O-O-HHHHHHHHHH/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;s13;/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;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates ChEBI8342_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8342_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8342_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8342_p7_t0.sdf

Formula	C₁₁H₁₀N₂O₆
MW	266.21
InChIKey	ZZZQMKRQWYRKFG-VBWJYMCTNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-7.54
logP	0.0262
PSA	140.87
MR	68.6088
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-237.94406
PM7_Total_Energy_ev	-3631.71954
PM7_Electronic_Energy_ev	-20718.00499
PM7_Dipole_Debye	11.41403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.132
PM7_LUMO_Energy_ev	3.588
PM7_COSMO_Area_square_ang	280.82
PM7_COSMO_Volue_cubic_ang	293.95
PM7_Electron_Affinity_ev	-3.588
PM7_Ionization_Energy_ev	3.132
PM7_Energy_Gap_ev	6.72
PM7_Global_Hardness_ev	3.36
PM7_Global_Softness_ev	0.2976190476190476
PM7_Chemical_Potential_ev	0.228
PM7_Electronigativity_ev	-0.228
PM7_Back_Donation_Energy_ev	-0.84
PM7_Electrophilicity_ev	0.007735714285714286
OPENEYE_Name	(2~{S},4~{E})-4-[(2~{Z})-2-(carboxylatomethylimino)ethylidene]-2,3-dihydro-1~{H}-pyridin-1-ium-2,6-dicarboxylate
SMILES	C1=C([NH2+]C(CC1=CC=NCC(=O)[O-])C(=O)[O-])C(=O)[O-]
Canonical_SMILES	OC(=O)C/N=CC=C1/C[C@H]([NH2+]C(=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)/p-2/fC11H10N2O6/h13H/q-2
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)/p+1/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:m/E:m/rA:29cCCCCCCCCCCCNN+OOOO-O-O-HHHHHHHHHH/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;s13;/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;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	ChEBI8342_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8342_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8342_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8342_p7_t0.sdf