CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183602_s0_p7 (98407)

Formula C₁₃H₁₅N₂O₅

MW 279.27

InChIKey KDGAYJIGGCDHPH-ZSBQOLCKNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.53

logP -0.7254

PSA 131.34

MR 70.7604

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -245.55017

PM7_Total_Energy_ev -3651.14207

PM7_Electronic_Energy_ev -24029.00042

PM7_Dipole_Debye 11.05386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.278

PM7_LUMO_Energy_ev 2.242

PM7_COSMO_Area_square_ang 289.86

PM7_COSMO_Volue_cubic_ang 322.21

PM7_Electron_Affinity_ev -2.242

PM7_Ionization_Energy_ev 6.278

PM7_Energy_Gap_ev 8.52

PM7_Global_Hardness_ev 4.26

PM7_Global_Softness_ev 0.2347417840375587

PM7_Chemical_Potential_ev -2.018

PM7_Electronigativity_ev 2.018

PM7_Back_Donation_Energy_ev -1.065

PM7_Electrophilicity_ev 0.4779723004694836

OPENEYE_Name (2~{R})-2-azaniumyl-4-[[(1~{S})-1-carboxylato-2-phenyl-ethyl]amino]-4-oxo-butanoate

SMILES c1ccc(cc1)CC(C(=O)[O-])NC(=O)CC(C(=O)[O-])[NH3+]

Canonical_SMILES O=C(C[C@H](C(=O)O)[NH3+])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)/p-1/fC13H15N2O5/h14-15H/q-1

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)/p+1/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:m/E:m/rA:35cCCCCCCCCCCCCCN+NOOOO-O-HHHHHHHHHHHHHHH/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;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.5,4.8764,0;-1,4.0104,0;3.5,3.8764,0;0,3.0104,0;2.5,4.8764,0;0,4.0104,0;3.5,4.8764,0;4.5,4.8764,0;1,4.0104,0;1,5.7425,0;-1.5,4.8764,0;2.634,3.3764,0;-1.5,3.1444,0;4.366,3.3764,0;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;2.5,5.3764,0;2.5,4.3764,0;0,4.5104,0;3.5,5.3764,0;4.5,5.3764,0;4.5,4.3764,0;1.25,3.5774,0;5,4.8764,0;

Duplicates ChEBI183602_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183602_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183602_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183602_s0_p7.sdf

Formula	C₁₃H₁₅N₂O₅
MW	279.27
InChIKey	KDGAYJIGGCDHPH-ZSBQOLCKNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.53
logP	-0.7254
PSA	131.34
MR	70.7604
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-245.55017
PM7_Total_Energy_ev	-3651.14207
PM7_Electronic_Energy_ev	-24029.00042
PM7_Dipole_Debye	11.05386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.278
PM7_LUMO_Energy_ev	2.242
PM7_COSMO_Area_square_ang	289.86
PM7_COSMO_Volue_cubic_ang	322.21
PM7_Electron_Affinity_ev	-2.242
PM7_Ionization_Energy_ev	6.278
PM7_Energy_Gap_ev	8.52
PM7_Global_Hardness_ev	4.26
PM7_Global_Softness_ev	0.2347417840375587
PM7_Chemical_Potential_ev	-2.018
PM7_Electronigativity_ev	2.018
PM7_Back_Donation_Energy_ev	-1.065
PM7_Electrophilicity_ev	0.4779723004694836
OPENEYE_Name	(2~{R})-2-azaniumyl-4-[[(1~{S})-1-carboxylato-2-phenyl-ethyl]amino]-4-oxo-butanoate
SMILES	c1ccc(cc1)CC(C(=O)[O-])NC(=O)CC(C(=O)[O-])[NH3+]
Canonical_SMILES	O=C(C[C@H](C(=O)O)[NH3+])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)/p-1/fC13H15N2O5/h14-15H/q-1
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)/p+1/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:m/E:m/rA:35cCCCCCCCCCCCCCN+NOOOO-O-HHHHHHHHHHHHHHH/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;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.5,4.8764,0;-1,4.0104,0;3.5,3.8764,0;0,3.0104,0;2.5,4.8764,0;0,4.0104,0;3.5,4.8764,0;4.5,4.8764,0;1,4.0104,0;1,5.7425,0;-1.5,4.8764,0;2.634,3.3764,0;-1.5,3.1444,0;4.366,3.3764,0;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;2.5,5.3764,0;2.5,4.3764,0;0,4.5104,0;3.5,5.3764,0;4.5,5.3764,0;4.5,4.3764,0;1.25,3.5774,0;5,4.8764,0;
Duplicates	ChEBI183602_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183602_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183602_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183602_s0_p7.sdf