CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10026_p7_t0 (4607)

Formula C₁₄H₁₃N₂O₈

MW 337.27

InChIKey POYIZOSTYKKRNT-ZNHLMBSCNA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 10

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -7.28

logP 0.2596

PSA 178.17

MR 84.8016

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -285.32847

PM7_Total_Energy_ev -4629.99974

PM7_Electronic_Energy_ev -29725.89096

PM7_Dipole_Debye 17.77479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.718

PM7_LUMO_Energy_ev 5.791

PM7_COSMO_Area_square_ang 344.35

PM7_COSMO_Volue_cubic_ang 374.46

PM7_Electron_Affinity_ev -5.791

PM7_Ionization_Energy_ev 0.718

PM7_Energy_Gap_ev 6.509

PM7_Global_Hardness_ev 3.2545

PM7_Global_Softness_ev 0.30726686126901215

PM7_Chemical_Potential_ev 2.5365

PM7_Electronigativity_ev -2.5365

PM7_Back_Donation_Energy_ev -0.813625

PM7_Electrophilicity_ev 0.9884517206944231

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

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

Canonical_SMILES OC(=O)CC[C@@H](C(=O)O)/N=CC=C1/C[C@H]([NH2+]C(=C1)C(=O)O)C(=O)O

InChI 1/C14H16N2O8/c17-11(18)2-1-8(12(19)20)15-4-3-7-5-9(13(21)22)16-10(6-7)14(23)24/h3-5,8,10,16H,1-2,6H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/p-3/fC14H13N2O8/h16H/q-3

InChI_3D 1S/C14H16N2O8/c17-11(18)2-1-8(12(19)20)15-4-3-7-5-9(13(21)22)16-10(6-7)14(23)24/h3-5,8,10,16H,1-2,6H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/p+1/b7-3-,15-4-/t8-,10-/m0/s1

AuxInfo 1/1/N:13,12,4,5,1,10,3,14,2,11,8,9,6,7,15,16,19,23,20,24,17,21,18,22/E:(17,18)(19,20)(21,22)(23,24)/F:m/E:m/rA:37cCCCCCCCCCCCCCCNN+OOOOO-O-O-O-HHHHHHHHHHHHH/rB:d1;s1;w3;s4;s2;;;;s3;s7s10;s8;s12;s9s13;w5s14;s2s11;d6;d7;d8;d9;s6;s7;s8;s9;s1;s4;s5;s10;s10;s11;s12;s12;s13;s13;s14;s16;s16;/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;.2321,-5.5981,0;2.5981,-3.5,0;.8675,.4975,0;.8675,1.5027,0;.7321,-4.7321,0;1.2321,-3.866,0;1.7321,-3,0;.866,-2.5,0;0,2.0104,0;-1.7379,3.0001,0;2.458,3.3146,0;-.7679,-5.5981,0;2.5981,-4.5,0;-2.5995,1.4976,0;.8327,3.9134,0;.7321,-6.4641,0;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;.299,-4.4821,0;1.1651,-4.9821,0;.799,-3.616,0;1.6651,-4.116,0;1.9821,-2.567,0;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates ChEBI10026_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10026_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10026_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10026_p7_t0.sdf

Formula	C₁₄H₁₃N₂O₈
MW	337.27
InChIKey	POYIZOSTYKKRNT-ZNHLMBSCNA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	10
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-7.28
logP	0.2596
PSA	178.17
MR	84.8016
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-285.32847
PM7_Total_Energy_ev	-4629.99974
PM7_Electronic_Energy_ev	-29725.89096
PM7_Dipole_Debye	17.77479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.718
PM7_LUMO_Energy_ev	5.791
PM7_COSMO_Area_square_ang	344.35
PM7_COSMO_Volue_cubic_ang	374.46
PM7_Electron_Affinity_ev	-5.791
PM7_Ionization_Energy_ev	0.718
PM7_Energy_Gap_ev	6.509
PM7_Global_Hardness_ev	3.2545
PM7_Global_Softness_ev	0.30726686126901215
PM7_Chemical_Potential_ev	2.5365
PM7_Electronigativity_ev	-2.5365
PM7_Back_Donation_Energy_ev	-0.813625
PM7_Electrophilicity_ev	0.9884517206944231
OPENEYE_Name	(2~{S},4~{E})-4-[(2~{Z})-2-[(1~{S})-1,3-dicarboxylatopropyl]iminoethylidene]-2,3-dihydro-1~{H}-pyridin-1-ium-2,6-dicarboxylate
SMILES	C1=C([NH2+]C(CC1=CC=NC(C(=O)[O-])CCC(=O)[O-])C(=O)[O-])C(=O)[O-]
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)O)/N=CC=C1/C[C@H]([NH2+]C(=C1)C(=O)O)C(=O)O
InChI	1/C14H16N2O8/c17-11(18)2-1-8(12(19)20)15-4-3-7-5-9(13(21)22)16-10(6-7)14(23)24/h3-5,8,10,16H,1-2,6H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/p-3/fC14H13N2O8/h16H/q-3
InChI_3D	1S/C14H16N2O8/c17-11(18)2-1-8(12(19)20)15-4-3-7-5-9(13(21)22)16-10(6-7)14(23)24/h3-5,8,10,16H,1-2,6H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/p+1/b7-3-,15-4-/t8-,10-/m0/s1
AuxInfo	1/1/N:13,12,4,5,1,10,3,14,2,11,8,9,6,7,15,16,19,23,20,24,17,21,18,22/E:(17,18)(19,20)(21,22)(23,24)/F:m/E:m/rA:37cCCCCCCCCCCCCCCNN+OOOOO-O-O-O-HHHHHHHHHHHHH/rB:d1;s1;w3;s4;s2;;;;s3;s7s10;s8;s12;s9s13;w5s14;s2s11;d6;d7;d8;d9;s6;s7;s8;s9;s1;s4;s5;s10;s10;s11;s12;s12;s13;s13;s14;s16;s16;/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;.2321,-5.5981,0;2.5981,-3.5,0;.8675,.4975,0;.8675,1.5027,0;.7321,-4.7321,0;1.2321,-3.866,0;1.7321,-3,0;.866,-2.5,0;0,2.0104,0;-1.7379,3.0001,0;2.458,3.3146,0;-.7679,-5.5981,0;2.5981,-4.5,0;-2.5995,1.4976,0;.8327,3.9134,0;.7321,-6.4641,0;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;.299,-4.4821,0;1.1651,-4.9821,0;.799,-3.616,0;1.6651,-4.116,0;1.9821,-2.567,0;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	ChEBI10026_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10026_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10026_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10026_p7_t0.sdf