CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10026_p0_t1 (4606)

Formula C₁₄H₁₂N₂O₈

MW 336.26

InChIKey XJAQEYKERKDIOR-IXCOPWBFNA-J

Entry_Date 2023-11-01

Net_Charge -4

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 10

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -5.37

logP -0.4902

PSA 173.92

MR 84.6072

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.20713

PM7_Total_Energy_ev -4612.19379

PM7_Electronic_Energy_ev -29122.41715

PM7_Dipole_Debye 2.72249

PM7_Point_Group C1

PM7_HOMO_Energy_ev 1.27

PM7_LUMO_Energy_ev 9.966

PM7_COSMO_Area_square_ang 344.46

PM7_COSMO_Volue_cubic_ang 376.34

PM7_Electron_Affinity_ev -9.966

PM7_Ionization_Energy_ev -1.27

PM7_Energy_Gap_ev 8.696

PM7_Global_Hardness_ev 4.348

PM7_Global_Softness_ev 0.22999080036798528

PM7_Chemical_Potential_ev 5.618

PM7_Electronigativity_ev -5.618

PM7_Back_Donation_Energy_ev -1.087

PM7_Electrophilicity_ev 3.6294760809567617

OPENEYE_Name (2~{S})-4-[(2~{Z})-2-[(1~{S})-1,3-dicarboxylatopropyl]iminoethyl]-2,3-dihydropyridine-2,6-dicarboxylate

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

Canonical_SMILES OC(=O)CC[C@@H](C(=O)O)/N=CCC1=CC(=N[C@@H](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/h4-5,8,10H,1-3,6H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/p-4/fC14H12N2O8/q-4

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/h4-5,8,10H,1-3,6H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/b15-4-/t8-,10-/m0/s1

AuxInfo 1/1/N:13,12,11,4,1,9,2,14,3,10,7,8,5,6,16,15,19,23,20,24,17,21,18,22/E:(17,18)(19,20)(21,22)(23,24)/F:m/E:m/rA:36cCCCCCCCCCCCCCCNNO-O-O-O-OOOOHHHHHHHHHHHH/rB:d1;s1;;s3;;;;s2;s6s9;s2s4;s7;s12;s8s13;d3s10;w4s14;s5;s6;s7;s8;d5;d6;d7;d8;s1;s4;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;/rC:-.8675,.4975,0;;-.8675,1.5027,0;0,-2,0;-1.735,2.0001,0;1.2132,2.441,0;3.866,-3.5,0;.866,-4.5,0;.8675,.4975,0;.8675,1.5027,0;0,-1,0;2.866,-3.5,0;1.866,-3.5,0;.866,-3.5,0;0,2.0104,0;.866,-2.5,0;-2.5995,1.4976,0;.5734,3.2096,0;4.366,-4.366,0;0,-5,0;-1.7379,3.0001,0;2.1987,2.6108,0;4.366,-2.634,0;1.7321,-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;2.866,-3,0;2.866,-4,0;1.866,-3,0;1.866,-4,0;.366,-3.5,0;

Duplicates ChEBI10026_p0_t1;ChEBI10026_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10026_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10026_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10026_p0_t1.sdf

Formula	C₁₄H₁₂N₂O₈
MW	336.26
InChIKey	XJAQEYKERKDIOR-IXCOPWBFNA-J
Entry_Date	2023-11-01
Net_Charge	-4
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	10
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-5.37
logP	-0.4902
PSA	173.92
MR	84.6072
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.20713
PM7_Total_Energy_ev	-4612.19379
PM7_Electronic_Energy_ev	-29122.41715
PM7_Dipole_Debye	2.72249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	1.27
PM7_LUMO_Energy_ev	9.966
PM7_COSMO_Area_square_ang	344.46
PM7_COSMO_Volue_cubic_ang	376.34
PM7_Electron_Affinity_ev	-9.966
PM7_Ionization_Energy_ev	-1.27
PM7_Energy_Gap_ev	8.696
PM7_Global_Hardness_ev	4.348
PM7_Global_Softness_ev	0.22999080036798528
PM7_Chemical_Potential_ev	5.618
PM7_Electronigativity_ev	-5.618
PM7_Back_Donation_Energy_ev	-1.087
PM7_Electrophilicity_ev	3.6294760809567617
OPENEYE_Name	(2~{S})-4-[(2~{Z})-2-[(1~{S})-1,3-dicarboxylatopropyl]iminoethyl]-2,3-dihydropyridine-2,6-dicarboxylate
SMILES	C1=C(CC(N=C1C(=O)[O-])C(=O)[O-])CC=NC(C(=O)[O-])CCC(=O)[O-]
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)O)/N=CCC1=CC(=N[C@@H](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/h4-5,8,10H,1-3,6H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/p-4/fC14H12N2O8/q-4
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/h4-5,8,10H,1-3,6H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/b15-4-/t8-,10-/m0/s1
AuxInfo	1/1/N:13,12,11,4,1,9,2,14,3,10,7,8,5,6,16,15,19,23,20,24,17,21,18,22/E:(17,18)(19,20)(21,22)(23,24)/F:m/E:m/rA:36cCCCCCCCCCCCCCCNNO-O-O-O-OOOOHHHHHHHHHHHH/rB:d1;s1;;s3;;;;s2;s6s9;s2s4;s7;s12;s8s13;d3s10;w4s14;s5;s6;s7;s8;d5;d6;d7;d8;s1;s4;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;/rC:-.8675,.4975,0;;-.8675,1.5027,0;0,-2,0;-1.735,2.0001,0;1.2132,2.441,0;3.866,-3.5,0;.866,-4.5,0;.8675,.4975,0;.8675,1.5027,0;0,-1,0;2.866,-3.5,0;1.866,-3.5,0;.866,-3.5,0;0,2.0104,0;.866,-2.5,0;-2.5995,1.4976,0;.5734,3.2096,0;4.366,-4.366,0;0,-5,0;-1.7379,3.0001,0;2.1987,2.6108,0;4.366,-2.634,0;1.7321,-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;2.866,-3,0;2.866,-4,0;1.866,-3,0;1.866,-4,0;.366,-3.5,0;
Duplicates	ChEBI10026_p0_t1;ChEBI10026_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10026_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10026_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10026_p0_t1.sdf