CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2076_s0_p0 (453)

Formula C₁₀H₁₂N₂O₄

MW 224.22

InChIKey OTDQYOVYQQZAJL-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 -144.7739

PM7_Total_Energy_ev -2944.16535

PM7_Electronic_Energy_ev -17243.56614

PM7_Dipole_Debye 1.53187

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.475

PM7_LUMO_Energy_ev -0.803

PM7_COSMO_Area_square_ang 238.09

PM7_COSMO_Volue_cubic_ang 257.26

PM7_Electron_Affinity_ev 0.803

PM7_Ionization_Energy_ev 8.475

PM7_Energy_Gap_ev 7.672

PM7_Global_Hardness_ev 3.836

PM7_Global_Softness_ev 0.26068821689259647

PM7_Chemical_Potential_ev -4.639

PM7_Electronigativity_ev 4.639

PM7_Back_Donation_Energy_ev -0.959

PM7_Electrophilicity_ev 2.805047054223149

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

SMILES c1cc(cc(c1N)C(=O)CC(C(=O)O)N)O

Canonical_SMILES OC(=O)[C@H](CC(=O)c1cc(O)ccc1N)N

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

InChI_3D 1S/C10H12N2O4/c11-7-2-1-5(13)3-6(7)9(14)4-8(12)10(15)16/h1-3,8,13H,4,11-12H2,(H,15,16)/t8-/m0/s1

AuxInfo 1/1/N:2,1,3,9,6,4,5,10,7,8,11,12,15,13,14,16/E:(15,16)/F:2,1,3,9,6,4,5,10,7,8,11,12,15,13,16,14/rA:28cCCCCCCCCCCNNOOOOHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;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;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;1.7328,-.0038,0;4.333,1.4925,0;2.5995,.495,0;3.4663,.9937,0;0,-1,0;2.9676,1.8605,0;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;2.8489,.0616,0;2.3502,.9284,0;3.7157,.5604,0;.433,-1.25,0;-.433,-1.25,0;3.2182,2.2931,0;2.4676,1.8612,0;-.433,3.2604,0;5.6317,1.2406,0;

Duplicates ChEBI2076_s0_p0;ChEBI36408_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2076_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2076_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2076_s0_p0.sdf

Formula	C₁₀H₁₂N₂O₄
MW	224.22
InChIKey	OTDQYOVYQQZAJL-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	-144.7739
PM7_Total_Energy_ev	-2944.16535
PM7_Electronic_Energy_ev	-17243.56614
PM7_Dipole_Debye	1.53187
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.475
PM7_LUMO_Energy_ev	-0.803
PM7_COSMO_Area_square_ang	238.09
PM7_COSMO_Volue_cubic_ang	257.26
PM7_Electron_Affinity_ev	0.803
PM7_Ionization_Energy_ev	8.475
PM7_Energy_Gap_ev	7.672
PM7_Global_Hardness_ev	3.836
PM7_Global_Softness_ev	0.26068821689259647
PM7_Chemical_Potential_ev	-4.639
PM7_Electronigativity_ev	4.639
PM7_Back_Donation_Energy_ev	-0.959
PM7_Electrophilicity_ev	2.805047054223149
OPENEYE_Name	(2~{S})-2-amino-4-(2-amino-5-hydroxy-phenyl)-4-oxo-butanoic acid
SMILES	c1cc(cc(c1N)C(=O)CC(C(=O)O)N)O
Canonical_SMILES	OC(=O)[C@H](CC(=O)c1cc(O)ccc1N)N
InChI	1/C10H12N2O4/c11-7-2-1-5(13)3-6(7)9(14)4-8(12)10(15)16/h1-3,8,13H,4,11-12H2,(H,15,16)/f/h15H
InChI_3D	1S/C10H12N2O4/c11-7-2-1-5(13)3-6(7)9(14)4-8(12)10(15)16/h1-3,8,13H,4,11-12H2,(H,15,16)/t8-/m0/s1
AuxInfo	1/1/N:2,1,3,9,6,4,5,10,7,8,11,12,15,13,14,16/E:(15,16)/F:2,1,3,9,6,4,5,10,7,8,11,12,15,13,16,14/rA:28cCCCCCCCCCCNNOOOOHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;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;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;1.7328,-.0038,0;4.333,1.4925,0;2.5995,.495,0;3.4663,.9937,0;0,-1,0;2.9676,1.8605,0;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;2.8489,.0616,0;2.3502,.9284,0;3.7157,.5604,0;.433,-1.25,0;-.433,-1.25,0;3.2182,2.2931,0;2.4676,1.8612,0;-.433,3.2604,0;5.6317,1.2406,0;
Duplicates	ChEBI2076_s0_p0;ChEBI36408_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2076_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2076_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2076_s0_p0.sdf