CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183602_s0_p0 (98406)

Formula C₁₃H₁₆N₂O₅

MW 280.28

InChIKey KDGAYJIGGCDHPH-LFJVJVDBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.61

logP 0.6917

PSA 129.72

MR 69.5027

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.79124

PM7_Total_Energy_ev -3662.61497

PM7_Electronic_Energy_ev -25332.8677

PM7_Dipole_Debye 3.88344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.965

PM7_LUMO_Energy_ev -0.211

PM7_COSMO_Area_square_ang 277.34

PM7_COSMO_Volue_cubic_ang 333.19

PM7_Electron_Affinity_ev 0.211

PM7_Ionization_Energy_ev 9.965

PM7_Energy_Gap_ev 9.754

PM7_Global_Hardness_ev 4.877

PM7_Global_Softness_ev 0.2050440844781628

PM7_Chemical_Potential_ev -5.088

PM7_Electronigativity_ev 5.088

PM7_Back_Donation_Energy_ev -1.21925

PM7_Electrophilicity_ev 2.654064383842526

OPENEYE_Name (2~{R})-2-amino-4-[[(1~{S})-1-carboxy-2-phenyl-ethyl]amino]-4-oxo-butanoic acid

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

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

InChI 1/C13H16N2O5/c14-9(12(17)18)7-11(16)15-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,16)(H,17,18)(H,19,20)/f/h15,17,19H

InChI_3D 1S/C13H16N2O5/c14-9(12(17)18)7-11(16)15-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,16)(H,17,18)(H,19,20)/t9-,10+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,10,11,6,13,12,7,9,8,14,15,16,18,20,17,19/E:(2,3)(4,5)(17,18)(19,20)/F:1,2,3,4,5,10,11,6,13,12,7,9,8,14,15,16,20,18,19,17/E:(2,3)(4,5)/rA:36cCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6;s7;s8s10;s9s11;s13;s7s12;d7;d8;d9;s8;s9;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s13;s14;s14;s15;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,5.5104,0;1,4.0104,0;-.866,8.5104,0;0,3.0104,0;-.866,6.5104,0;0,4.0104,0;-.866,7.5104,0;.134,7.5104,0;0,5.0104,0;-1.7321,5.0104,0;1.5,3.1444,0;0,9.0104,0;1.5,4.8764,0;-1.7321,9.0104,0;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;-1.366,6.5104,0;-.366,6.5104,0;-.5,4.0104,0;-1.366,7.5104,0;.384,7.9434,0;.384,7.0774,0;.433,5.2604,0;2,4.8764,0;-1.7321,9.5104,0;

Duplicates ChEBI183602_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183602_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183602_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183602_s0_p0.sdf

Formula	C₁₃H₁₆N₂O₅
MW	280.28
InChIKey	KDGAYJIGGCDHPH-LFJVJVDBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.61
logP	0.6917
PSA	129.72
MR	69.5027
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.79124
PM7_Total_Energy_ev	-3662.61497
PM7_Electronic_Energy_ev	-25332.8677
PM7_Dipole_Debye	3.88344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.965
PM7_LUMO_Energy_ev	-0.211
PM7_COSMO_Area_square_ang	277.34
PM7_COSMO_Volue_cubic_ang	333.19
PM7_Electron_Affinity_ev	0.211
PM7_Ionization_Energy_ev	9.965
PM7_Energy_Gap_ev	9.754
PM7_Global_Hardness_ev	4.877
PM7_Global_Softness_ev	0.2050440844781628
PM7_Chemical_Potential_ev	-5.088
PM7_Electronigativity_ev	5.088
PM7_Back_Donation_Energy_ev	-1.21925
PM7_Electrophilicity_ev	2.654064383842526
OPENEYE_Name	(2~{R})-2-amino-4-[[(1~{S})-1-carboxy-2-phenyl-ethyl]amino]-4-oxo-butanoic acid
SMILES	c1ccc(cc1)CC(C(=O)O)NC(=O)CC(C(=O)O)N
Canonical_SMILES	O=C(C[C@H](C(=O)O)N)N[C@H](C(=O)O)Cc1ccccc1
InChI	1/C13H16N2O5/c14-9(12(17)18)7-11(16)15-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,16)(H,17,18)(H,19,20)/f/h15,17,19H
InChI_3D	1S/C13H16N2O5/c14-9(12(17)18)7-11(16)15-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,16)(H,17,18)(H,19,20)/t9-,10+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,10,11,6,13,12,7,9,8,14,15,16,18,20,17,19/E:(2,3)(4,5)(17,18)(19,20)/F:1,2,3,4,5,10,11,6,13,12,7,9,8,14,15,16,20,18,19,17/E:(2,3)(4,5)/rA:36cCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6;s7;s8s10;s9s11;s13;s7s12;d7;d8;d9;s8;s9;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s13;s14;s14;s15;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,5.5104,0;1,4.0104,0;-.866,8.5104,0;0,3.0104,0;-.866,6.5104,0;0,4.0104,0;-.866,7.5104,0;.134,7.5104,0;0,5.0104,0;-1.7321,5.0104,0;1.5,3.1444,0;0,9.0104,0;1.5,4.8764,0;-1.7321,9.0104,0;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;-1.366,6.5104,0;-.366,6.5104,0;-.5,4.0104,0;-1.366,7.5104,0;.384,7.9434,0;.384,7.0774,0;.433,5.2604,0;2,4.8764,0;-1.7321,9.5104,0;
Duplicates	ChEBI183602_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183602_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183602_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183602_s0_p0.sdf