CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2065_s0_p0 (450)

Formula C₁₁H₁₂N₂O₅

MW 252.23

InChIKey LSTOUSIIVKMJBU-DXIHCBRPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

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 -3.97

logP 1.3544

PSA 129.72

MR 62.6474

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.36804

PM7_Total_Energy_ev -3362.21876

PM7_Electronic_Energy_ev -20410.47204

PM7_Dipole_Debye 3.4073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.002

PM7_LUMO_Energy_ev -1.191

PM7_COSMO_Area_square_ang 260.85

PM7_COSMO_Volue_cubic_ang 282.08

PM7_Electron_Affinity_ev 1.191

PM7_Ionization_Energy_ev 9.002

PM7_Energy_Gap_ev 7.811

PM7_Global_Hardness_ev 3.9055

PM7_Global_Softness_ev 0.2560491614389963

PM7_Chemical_Potential_ev -5.0965

PM7_Electronigativity_ev 5.0965

PM7_Back_Donation_Energy_ev -0.976375

PM7_Electrophilicity_ev 3.3253504352835743

OPENEYE_Name (2~{S})-2-amino-4-(2-formamido-5-hydroxy-phenyl)-4-oxo-butanoic acid

SMILES c1cc(cc(c1NC=O)C(=O)CC(C(=O)O)N)O

Canonical_SMILES O=CNc1ccc(cc1C(=O)C[C@@H](C(=O)O)N)O

InChI 1/C11H12N2O5/c12-8(11(17)18)4-10(16)7-3-6(15)1-2-9(7)13-5-14/h1-3,5,8,15H,4,12H2,(H,13,14)(H,17,18)/f/h13,17H

InChI_3D 1S/C11H12N2O5/c12-8(11(17)18)4-10(16)7-3-6(15)1-2-9(7)13-5-14/h1-3,5,8,15H,4,12H2,(H,13,14)(H,17,18)/t8-/m0/s1

AuxInfo 1/1/N:2,1,3,10,7,6,4,11,5,8,9,12,13,14,17,15,16,18/E:(17,18)/F:2,1,3,10,7,6,4,11,5,8,9,12,13,14,17,15,18,16/rA:30cCCCCCCCCCCCNNOOOOOHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;;s8;s9s10;s11;s5s7;d7;d8;d9;s6;s9;s1;s2;s3;s7;s10;s10;s11;s12;s12;s13;s17;s18;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;-.866,-1.5,0;1.7328,-.0038,0;4.333,1.4925,0;2.5995,.495,0;3.4663,.9937,0;2.9676,1.8605,0;0,-1,0;-1.7321,-1,0;1.7313,-1.0038,0;4.3345,2.4925,0;0,3.0104,0;5.1983,.9912,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.866,-2,0;2.8489,.0616,0;2.3502,.9284,0;3.7157,.5604,0;3.2182,2.2931,0;2.4676,1.8612,0;.433,-1.25,0;-.433,3.2604,0;5.6317,1.2406,0;

Duplicates ChEBI2065_s0_p0;ChEBI36407_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2065_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2065_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2065_s0_p0.sdf

Formula	C₁₁H₁₂N₂O₅
MW	252.23
InChIKey	LSTOUSIIVKMJBU-DXIHCBRPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
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	-3.97
logP	1.3544
PSA	129.72
MR	62.6474
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.36804
PM7_Total_Energy_ev	-3362.21876
PM7_Electronic_Energy_ev	-20410.47204
PM7_Dipole_Debye	3.4073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.002
PM7_LUMO_Energy_ev	-1.191
PM7_COSMO_Area_square_ang	260.85
PM7_COSMO_Volue_cubic_ang	282.08
PM7_Electron_Affinity_ev	1.191
PM7_Ionization_Energy_ev	9.002
PM7_Energy_Gap_ev	7.811
PM7_Global_Hardness_ev	3.9055
PM7_Global_Softness_ev	0.2560491614389963
PM7_Chemical_Potential_ev	-5.0965
PM7_Electronigativity_ev	5.0965
PM7_Back_Donation_Energy_ev	-0.976375
PM7_Electrophilicity_ev	3.3253504352835743
OPENEYE_Name	(2~{S})-2-amino-4-(2-formamido-5-hydroxy-phenyl)-4-oxo-butanoic acid
SMILES	c1cc(cc(c1NC=O)C(=O)CC(C(=O)O)N)O
Canonical_SMILES	O=CNc1ccc(cc1C(=O)C[C@@H](C(=O)O)N)O
InChI	1/C11H12N2O5/c12-8(11(17)18)4-10(16)7-3-6(15)1-2-9(7)13-5-14/h1-3,5,8,15H,4,12H2,(H,13,14)(H,17,18)/f/h13,17H
InChI_3D	1S/C11H12N2O5/c12-8(11(17)18)4-10(16)7-3-6(15)1-2-9(7)13-5-14/h1-3,5,8,15H,4,12H2,(H,13,14)(H,17,18)/t8-/m0/s1
AuxInfo	1/1/N:2,1,3,10,7,6,4,11,5,8,9,12,13,14,17,15,16,18/E:(17,18)/F:2,1,3,10,7,6,4,11,5,8,9,12,13,14,17,15,18,16/rA:30cCCCCCCCCCCCNNOOOOOHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;;s8;s9s10;s11;s5s7;d7;d8;d9;s6;s9;s1;s2;s3;s7;s10;s10;s11;s12;s12;s13;s17;s18;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;-.866,-1.5,0;1.7328,-.0038,0;4.333,1.4925,0;2.5995,.495,0;3.4663,.9937,0;2.9676,1.8605,0;0,-1,0;-1.7321,-1,0;1.7313,-1.0038,0;4.3345,2.4925,0;0,3.0104,0;5.1983,.9912,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.866,-2,0;2.8489,.0616,0;2.3502,.9284,0;3.7157,.5604,0;3.2182,2.2931,0;2.4676,1.8612,0;.433,-1.25,0;-.433,3.2604,0;5.6317,1.2406,0;
Duplicates	ChEBI2065_s0_p0;ChEBI36407_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2065_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2065_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2065_s0_p0.sdf