CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8087_s0 (3628)

Formula C₁₃H₁₆N₂O₄

MW 264.28

InChIKey JFLIEFSWGNOPJJ-XVUUYXPANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.53

logP 1.1552

PSA 109.49

MR 67.9309

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.88969

PM7_Total_Energy_ev -3367.58674

PM7_Electronic_Energy_ev -22682.83341

PM7_Dipole_Debye 6.20339

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.08

PM7_LUMO_Energy_ev -0.425

PM7_COSMO_Area_square_ang 271.5

PM7_COSMO_Volue_cubic_ang 324.5

PM7_Electron_Affinity_ev 0.425

PM7_Ionization_Energy_ev 10.08

PM7_Energy_Gap_ev 9.655

PM7_Global_Hardness_ev 4.8275

PM7_Global_Softness_ev 0.20714655618850336

PM7_Chemical_Potential_ev -5.2525

PM7_Electronigativity_ev 5.2525

PM7_Back_Donation_Energy_ev -1.206875

PM7_Electrophilicity_ev 2.857457923355774

OPENEYE_Name (2~{S})-5-amino-5-oxo-2-[(2-phenylacetyl)amino]pentanoic acid

SMILES c1ccc(cc1)CC(=O)NC(C(=O)O)CCC(=O)N

Canonical_SMILES O=C(Cc1ccccc1)N[C@H](C(=O)O)CCC(=O)N

InChI 1/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/f/h15,18H,14H2

InChI_3D 1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,12,11,10,6,13,8,7,9,14,15,17,16,18,19/E:(2,3)(4,5)(18,19)/F:1,2,3,4,5,12,11,10,6,13,8,7,9,14,15,17,16,19,18/E:(2,3)(4,5)/rA:35cCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6s7;s8;s11;s9s12;s8;s7s13;d7;d8;d9;s9;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;.134,7.5104,0;-1.866,5.5104,0;0,3.0104,0;.134,6.5104,0;.134,5.5104,0;-.866,5.5104,0;1,8.0104,0;-.866,4.5104,0;.866,4.5104,0;-.7321,8.0104,0;-2.366,4.6444,0;-2.366,6.3764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.366,6.5104,0;.634,6.5104,0;.134,5.0104,0;.634,5.5104,0;-.866,6.0104,0;1.433,7.7604,0;1,8.5104,0;-1.299,4.2604,0;-2.866,6.3764,0;

Duplicates ChEBI8087_s0;ChEBI17884

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8087_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8087_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8087_s0.sdf

Formula	C₁₃H₁₆N₂O₄
MW	264.28
InChIKey	JFLIEFSWGNOPJJ-XVUUYXPANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.53
logP	1.1552
PSA	109.49
MR	67.9309
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.88969
PM7_Total_Energy_ev	-3367.58674
PM7_Electronic_Energy_ev	-22682.83341
PM7_Dipole_Debye	6.20339
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.08
PM7_LUMO_Energy_ev	-0.425
PM7_COSMO_Area_square_ang	271.5
PM7_COSMO_Volue_cubic_ang	324.5
PM7_Electron_Affinity_ev	0.425
PM7_Ionization_Energy_ev	10.08
PM7_Energy_Gap_ev	9.655
PM7_Global_Hardness_ev	4.8275
PM7_Global_Softness_ev	0.20714655618850336
PM7_Chemical_Potential_ev	-5.2525
PM7_Electronigativity_ev	5.2525
PM7_Back_Donation_Energy_ev	-1.206875
PM7_Electrophilicity_ev	2.857457923355774
OPENEYE_Name	(2~{S})-5-amino-5-oxo-2-[(2-phenylacetyl)amino]pentanoic acid
SMILES	c1ccc(cc1)CC(=O)NC(C(=O)O)CCC(=O)N
Canonical_SMILES	O=C(Cc1ccccc1)N[C@H](C(=O)O)CCC(=O)N
InChI	1/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/f/h15,18H,14H2
InChI_3D	1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,12,11,10,6,13,8,7,9,14,15,17,16,18,19/E:(2,3)(4,5)(18,19)/F:1,2,3,4,5,12,11,10,6,13,8,7,9,14,15,17,16,19,18/E:(2,3)(4,5)/rA:35cCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6s7;s8;s11;s9s12;s8;s7s13;d7;d8;d9;s9;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;.134,7.5104,0;-1.866,5.5104,0;0,3.0104,0;.134,6.5104,0;.134,5.5104,0;-.866,5.5104,0;1,8.0104,0;-.866,4.5104,0;.866,4.5104,0;-.7321,8.0104,0;-2.366,4.6444,0;-2.366,6.3764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.366,6.5104,0;.634,6.5104,0;.134,5.0104,0;.634,5.5104,0;-.866,6.0104,0;1.433,7.7604,0;1,8.5104,0;-1.299,4.2604,0;-2.866,6.3764,0;
Duplicates	ChEBI8087_s0;ChEBI17884
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8087_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8087_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8087_s0.sdf