CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1547_s0_p0 (359)

Formula C₁₀H₁₂N₂O₄

MW 224.22

InChIKey VCKPUUFAIGNJHC-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.88

logP 1.2406

PSA 126.64

MR 57.1571

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.38929

PM7_Total_Energy_ev -2944.15335

PM7_Electronic_Energy_ev -17297.40069

PM7_Dipole_Debye 3.65228

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.507

PM7_LUMO_Energy_ev -0.681

PM7_COSMO_Area_square_ang 236.98

PM7_COSMO_Volue_cubic_ang 256.46

PM7_Electron_Affinity_ev 0.681

PM7_Ionization_Energy_ev 8.507

PM7_Energy_Gap_ev 7.826

PM7_Global_Hardness_ev 3.913

PM7_Global_Softness_ev 0.2555583950932788

PM7_Chemical_Potential_ev -4.594

PM7_Electronigativity_ev 4.594

PM7_Back_Donation_Energy_ev -0.97825

PM7_Electrophilicity_ev 2.696759008433427

OPENEYE_Name (2~{S})-2-amino-4-(2-amino-3-hydroxy-phenyl)-4-oxo-butanoic acid

SMILES c1cc(c(c(c1)O)N)C(=O)CC(C(=O)O)N

Canonical_SMILES OC(=O)[C@H](CC(=O)c1cccc(c1N)O)N

InChI 1/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)/f/h15H

InChI_3D 1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)/t6-/m0/s1

AuxInfo 1/1/N:1,2,3,9,4,10,6,7,5,8,12,11,15,13,14,16/E:(15,16)/F:1,2,3,9,4,10,6,7,5,8,12,11,15,13,16,14/rA:28cCCCCCCCCCCNNOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;;s7;s8s9;s5;s10;d7;d8;s6;s8;s1;s2;s3;s9;s9;s10;s11;s11;s12;s12;s15;s16;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.7299,-2.0052,0;1.7313,-1.0038,0;1.7299,-2.0038,0;1.735,2.0001,0;1.7284,-3.0038,0;2.5995,.495,0;3.2312,-1.1399,0;0,3.0104,0;3.2286,-2.872,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.2299,-2.003,0;1.7365,2.5001,0;2.1673,1.7489,0;1.2951,-3.2531,0;2.1611,-3.2544,0;-.433,3.2604,0;3.7286,-2.8727,0;

Duplicates ChEBI1547_s0_p0;ChEBI17380_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1547_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1547_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1547_s0_p0.sdf

Formula	C₁₀H₁₂N₂O₄
MW	224.22
InChIKey	VCKPUUFAIGNJHC-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.88
logP	1.2406
PSA	126.64
MR	57.1571
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.38929
PM7_Total_Energy_ev	-2944.15335
PM7_Electronic_Energy_ev	-17297.40069
PM7_Dipole_Debye	3.65228
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.507
PM7_LUMO_Energy_ev	-0.681
PM7_COSMO_Area_square_ang	236.98
PM7_COSMO_Volue_cubic_ang	256.46
PM7_Electron_Affinity_ev	0.681
PM7_Ionization_Energy_ev	8.507
PM7_Energy_Gap_ev	7.826
PM7_Global_Hardness_ev	3.913
PM7_Global_Softness_ev	0.2555583950932788
PM7_Chemical_Potential_ev	-4.594
PM7_Electronigativity_ev	4.594
PM7_Back_Donation_Energy_ev	-0.97825
PM7_Electrophilicity_ev	2.696759008433427
OPENEYE_Name	(2~{S})-2-amino-4-(2-amino-3-hydroxy-phenyl)-4-oxo-butanoic acid
SMILES	c1cc(c(c(c1)O)N)C(=O)CC(C(=O)O)N
Canonical_SMILES	OC(=O)[C@H](CC(=O)c1cccc(c1N)O)N
InChI	1/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)/f/h15H
InChI_3D	1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)/t6-/m0/s1
AuxInfo	1/1/N:1,2,3,9,4,10,6,7,5,8,12,11,15,13,14,16/E:(15,16)/F:1,2,3,9,4,10,6,7,5,8,12,11,15,13,16,14/rA:28cCCCCCCCCCCNNOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;;s7;s8s9;s5;s10;d7;d8;s6;s8;s1;s2;s3;s9;s9;s10;s11;s11;s12;s12;s15;s16;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.7299,-2.0052,0;1.7313,-1.0038,0;1.7299,-2.0038,0;1.735,2.0001,0;1.7284,-3.0038,0;2.5995,.495,0;3.2312,-1.1399,0;0,3.0104,0;3.2286,-2.872,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.2299,-2.003,0;1.7365,2.5001,0;2.1673,1.7489,0;1.2951,-3.2531,0;2.1611,-3.2544,0;-.433,3.2604,0;3.7286,-2.8727,0;
Duplicates	ChEBI1547_s0_p0;ChEBI17380_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1547_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1547_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1547_s0_p0.sdf