CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5767_p0_t1 (2484)

Formula C₁₄H₁₅N₂O₇

MW 323.28

InChIKey ALXKZNFZHQPBGE-GHWWWFKJNA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -5.51

logP -0.5825

PSA 156.85

MR 83.9972

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.9592

PM7_Total_Energy_ev -4360.65333

PM7_Electronic_Energy_ev -29657.96293

PM7_Dipole_Debye 6.37449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.559

PM7_LUMO_Energy_ev 7.999

PM7_COSMO_Area_square_ang 316.85

PM7_COSMO_Volue_cubic_ang 369.42

PM7_Electron_Affinity_ev -7.999

PM7_Ionization_Energy_ev 0.559

PM7_Energy_Gap_ev 8.558

PM7_Global_Hardness_ev 4.279

PM7_Global_Softness_ev 0.23369946249123627

PM7_Chemical_Potential_ev 3.72

PM7_Electronigativity_ev -3.72

PM7_Back_Donation_Energy_ev -1.06975

PM7_Electrophilicity_ev 1.617013320869362

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

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

Canonical_SMILES OCCC[C@@H](C(=O)O)/N=CCC1=CC(=N[C@H](C1)C(=O)O)C(=O)O

InChI 1/C14H18N2O7/c17-5-1-2-9(12(18)19)15-4-3-8-6-10(13(20)21)16-11(7-8)14(22)23/h4,6,9,11,17H,1-3,5,7H2,(H,18,19)(H,20,21)(H,22,23)/p-3/fC14H15N2O7/q-3

InChI_3D 1S/C14H18N2O7/c17-5-1-2-9(12(18)19)15-4-3-8-6-10(13(20)21)16-11(7-8)14(22)23/h4,6,9,11,17H,1-3,5,7H2,(H,18,19)(H,20,21)(H,22,23)/b15-4-/t9-,11+/m0/s1

AuxInfo 1/1/N:11,12,10,4,13,1,8,2,14,3,9,7,5,6,16,15,23,19,22,17,20,18,21/E:(18,19)(20,21)(22,23)/F:m/E:m/rA:38cCCCCCCCCCCCCCCNNO-O-O-OOOOHHHHHHHHHHHHHHH/rB:d1;s1;;s3;;;s2;s6s8;s2s4;;s11;s11;s7s12;d3s9;w4s14;s5;s6;s7;d5;d6;d7;s13;s1;s4;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s23;/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;2.866,-3.5,0;1.866,-3.5,0;3.866,-3.5,0;.866,-3.5,0;0,2.0104,0;.866,-2.5,0;-2.5995,1.4976,0;.5734,3.2096,0;0,-5,0;-1.7379,3.0001,0;2.1987,2.6108,0;1.7321,-5,0;4.866,-3.5,0;-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,-4,0;2.866,-3,0;1.866,-3,0;1.866,-4,0;3.866,-4,0;3.866,-3,0;.366,-3.5,0;5.116,-3.933,0;

Duplicates ChEBI5767_p0_t1;ChEBI5767_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5767_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5767_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5767_p0_t1.sdf

Formula	C₁₄H₁₅N₂O₇
MW	323.28
InChIKey	ALXKZNFZHQPBGE-GHWWWFKJNA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-5.51
logP	-0.5825
PSA	156.85
MR	83.9972
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.9592
PM7_Total_Energy_ev	-4360.65333
PM7_Electronic_Energy_ev	-29657.96293
PM7_Dipole_Debye	6.37449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.559
PM7_LUMO_Energy_ev	7.999
PM7_COSMO_Area_square_ang	316.85
PM7_COSMO_Volue_cubic_ang	369.42
PM7_Electron_Affinity_ev	-7.999
PM7_Ionization_Energy_ev	0.559
PM7_Energy_Gap_ev	8.558
PM7_Global_Hardness_ev	4.279
PM7_Global_Softness_ev	0.23369946249123627
PM7_Chemical_Potential_ev	3.72
PM7_Electronigativity_ev	-3.72
PM7_Back_Donation_Energy_ev	-1.06975
PM7_Electrophilicity_ev	1.617013320869362
OPENEYE_Name	(2~{R})-4-[(2~{Z})-2-[(1~{S})-1-carboxylato-4-hydroxy-butyl]iminoethyl]-2,3-dihydropyridine-2,6-dicarboxylate
SMILES	C1=C(CC(N=C1C(=O)[O-])C(=O)[O-])CC=NC(C(=O)[O-])CCCO
Canonical_SMILES	OCCC[C@@H](C(=O)O)/N=CCC1=CC(=N[C@H](C1)C(=O)O)C(=O)O
InChI	1/C14H18N2O7/c17-5-1-2-9(12(18)19)15-4-3-8-6-10(13(20)21)16-11(7-8)14(22)23/h4,6,9,11,17H,1-3,5,7H2,(H,18,19)(H,20,21)(H,22,23)/p-3/fC14H15N2O7/q-3
InChI_3D	1S/C14H18N2O7/c17-5-1-2-9(12(18)19)15-4-3-8-6-10(13(20)21)16-11(7-8)14(22)23/h4,6,9,11,17H,1-3,5,7H2,(H,18,19)(H,20,21)(H,22,23)/b15-4-/t9-,11+/m0/s1
AuxInfo	1/1/N:11,12,10,4,13,1,8,2,14,3,9,7,5,6,16,15,23,19,22,17,20,18,21/E:(18,19)(20,21)(22,23)/F:m/E:m/rA:38cCCCCCCCCCCCCCCNNO-O-O-OOOOHHHHHHHHHHHHHHH/rB:d1;s1;;s3;;;s2;s6s8;s2s4;;s11;s11;s7s12;d3s9;w4s14;s5;s6;s7;d5;d6;d7;s13;s1;s4;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s23;/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;2.866,-3.5,0;1.866,-3.5,0;3.866,-3.5,0;.866,-3.5,0;0,2.0104,0;.866,-2.5,0;-2.5995,1.4976,0;.5734,3.2096,0;0,-5,0;-1.7379,3.0001,0;2.1987,2.6108,0;1.7321,-5,0;4.866,-3.5,0;-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,-4,0;2.866,-3,0;1.866,-3,0;1.866,-4,0;3.866,-4,0;3.866,-3,0;.366,-3.5,0;5.116,-3.933,0;
Duplicates	ChEBI5767_p0_t1;ChEBI5767_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5767_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5767_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5767_p0_t1.sdf