CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182498_s0_p0 (97581)

Formula C₁₀H₁₁NO₃

MW 193.2

InChIKey QXRCVKLRAOSZCP-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.22

logP 1.3716

PSA 80.39

MR 50.7297

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.64885

PM7_Total_Energy_ev -2448.8223

PM7_Electronic_Energy_ev -13447.81894

PM7_Dipole_Debye 4.011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.213

PM7_LUMO_Energy_ev -0.777

PM7_COSMO_Area_square_ang 221.1

PM7_COSMO_Volue_cubic_ang 231.42

PM7_Electron_Affinity_ev 0.777

PM7_Ionization_Energy_ev 10.213

PM7_Energy_Gap_ev 9.436

PM7_Global_Hardness_ev 4.718

PM7_Global_Softness_ev 0.21195421788893598

PM7_Chemical_Potential_ev -5.495

PM7_Electronigativity_ev 5.495

PM7_Back_Donation_Energy_ev -1.1795

PM7_Electrophilicity_ev 3.199981454005935

OPENEYE_Name (2~{R})-2-amino-4-oxo-4-phenyl-butanoic acid

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

Canonical_SMILES N[C@@H](C(=O)O)CC(=O)c1ccccc1

InChI 1/C10H11NO3/c11-8(10(13)14)6-9(12)7-4-2-1-3-5-7/h1-5,8H,6,11H2,(H,13,14)/f/h13H

InChI_3D 1S/C10H11NO3/c11-8(10(13)14)6-9(12)7-4-2-1-3-5-7/h1-5,8H,6,11H2,(H,13,14)/t8-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,9,6,10,7,8,11,12,13,14/E:(2,3)(4,5)(13,14)/F:1,2,3,4,5,9,6,10,7,8,11,12,14,13/E:(2,3)(4,5)/rA:25cCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s7;s8s9;s10;d7;d8;s8;s1;s2;s3;s4;s5;s9;s9;s10;s11;s11;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;1.232,4.8764,0;.866,3.5104,0;1.7321,4.0104,0;2.5981,4.5104,0;-.866,3.5104,0;.232,4.8764,0;1.732,5.7425,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.116,3.0774,0;.616,3.9434,0;1.9821,3.5774,0;3.0311,4.2604,0;2.5981,5.0104,0;1.482,6.1755,0;

Duplicates ChEBI182498_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182498_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182498_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182498_s0_p0.sdf

Formula	C₁₀H₁₁NO₃
MW	193.2
InChIKey	QXRCVKLRAOSZCP-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.22
logP	1.3716
PSA	80.39
MR	50.7297
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.64885
PM7_Total_Energy_ev	-2448.8223
PM7_Electronic_Energy_ev	-13447.81894
PM7_Dipole_Debye	4.011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.213
PM7_LUMO_Energy_ev	-0.777
PM7_COSMO_Area_square_ang	221.1
PM7_COSMO_Volue_cubic_ang	231.42
PM7_Electron_Affinity_ev	0.777
PM7_Ionization_Energy_ev	10.213
PM7_Energy_Gap_ev	9.436
PM7_Global_Hardness_ev	4.718
PM7_Global_Softness_ev	0.21195421788893598
PM7_Chemical_Potential_ev	-5.495
PM7_Electronigativity_ev	5.495
PM7_Back_Donation_Energy_ev	-1.1795
PM7_Electrophilicity_ev	3.199981454005935
OPENEYE_Name	(2~{R})-2-amino-4-oxo-4-phenyl-butanoic acid
SMILES	c1ccc(cc1)C(=O)CC(C(=O)O)N
Canonical_SMILES	N[C@@H](C(=O)O)CC(=O)c1ccccc1
InChI	1/C10H11NO3/c11-8(10(13)14)6-9(12)7-4-2-1-3-5-7/h1-5,8H,6,11H2,(H,13,14)/f/h13H
InChI_3D	1S/C10H11NO3/c11-8(10(13)14)6-9(12)7-4-2-1-3-5-7/h1-5,8H,6,11H2,(H,13,14)/t8-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,9,6,10,7,8,11,12,13,14/E:(2,3)(4,5)(13,14)/F:1,2,3,4,5,9,6,10,7,8,11,12,14,13/E:(2,3)(4,5)/rA:25cCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s7;s8s9;s10;d7;d8;s8;s1;s2;s3;s4;s5;s9;s9;s10;s11;s11;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;1.232,4.8764,0;.866,3.5104,0;1.7321,4.0104,0;2.5981,4.5104,0;-.866,3.5104,0;.232,4.8764,0;1.732,5.7425,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.116,3.0774,0;.616,3.9434,0;1.9821,3.5774,0;3.0311,4.2604,0;2.5981,5.0104,0;1.482,6.1755,0;
Duplicates	ChEBI182498_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182498_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182498_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182498_s0_p0.sdf