CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2076_s0_p7 (454)

Formula C₁₀H₁₂N₂O₄

MW 224.22

InChIKey OTDQYOVYQQZAJL-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 29

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 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.17

logP -0.1765

PSA 128.26

MR 58.4148

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.37661

PM7_Total_Energy_ev -2943.20094

PM7_Electronic_Energy_ev -17268.25189

PM7_Dipole_Debye 10.33432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.389

PM7_LUMO_Energy_ev -0.642

PM7_COSMO_Area_square_ang 237.31

PM7_COSMO_Volue_cubic_ang 253.95

PM7_Electron_Affinity_ev 0.642

PM7_Ionization_Energy_ev 8.389

PM7_Energy_Gap_ev 7.747

PM7_Global_Hardness_ev 3.8735

PM7_Global_Softness_ev 0.258164450755131

PM7_Chemical_Potential_ev -4.5155

PM7_Electronigativity_ev 4.5155

PM7_Back_Donation_Energy_ev -0.968375

PM7_Electrophilicity_ev 2.6319530463405187

OPENEYE_Name (2~{S})-4-(2-amino-5-hydroxy-phenyl)-2-azaniumyl-4-oxo-butanoate

SMILES c1cc(cc(c1N)C(=O)CC(C(=O)[O-])[NH3+])O

Canonical_SMILES OC(=O)[C@H](CC(=O)c1cc(O)ccc1N)[NH3+]

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/h12H

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)/p+1/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:m/E:m/rA:28cCCCCCCCCCCNN+OOOO-HHHHHHHHHHHH/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;s12;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;1.7328,-.0038,0;3.965,.127,0;2.5995,.495,0;3.4663,.9937,0;0,-1,0;4.333,1.4925,0;1.7313,-1.0038,0;3.4638,-.7383,0;0,3.0104,0;4.965,.1255,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3502,.9284,0;2.8489,.0616,0;3.2169,1.4271,0;.433,-1.25,0;-.433,-1.25,0;4.5824,1.0591,0;4.0837,1.9258,0;-.433,3.2604,0;4.7664,1.7418,0;

Duplicates ChEBI2076_s0_p7;ChEBI36408_p7;ChEBI62624

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2076_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2076_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2076_s0_p7.sdf

Formula	C₁₀H₁₂N₂O₄
MW	224.22
InChIKey	OTDQYOVYQQZAJL-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	29
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	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.17
logP	-0.1765
PSA	128.26
MR	58.4148
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.37661
PM7_Total_Energy_ev	-2943.20094
PM7_Electronic_Energy_ev	-17268.25189
PM7_Dipole_Debye	10.33432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.389
PM7_LUMO_Energy_ev	-0.642
PM7_COSMO_Area_square_ang	237.31
PM7_COSMO_Volue_cubic_ang	253.95
PM7_Electron_Affinity_ev	0.642
PM7_Ionization_Energy_ev	8.389
PM7_Energy_Gap_ev	7.747
PM7_Global_Hardness_ev	3.8735
PM7_Global_Softness_ev	0.258164450755131
PM7_Chemical_Potential_ev	-4.5155
PM7_Electronigativity_ev	4.5155
PM7_Back_Donation_Energy_ev	-0.968375
PM7_Electrophilicity_ev	2.6319530463405187
OPENEYE_Name	(2~{S})-4-(2-amino-5-hydroxy-phenyl)-2-azaniumyl-4-oxo-butanoate
SMILES	c1cc(cc(c1N)C(=O)CC(C(=O)[O-])[NH3+])O
Canonical_SMILES	OC(=O)[C@H](CC(=O)c1cc(O)ccc1N)[NH3+]
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/h12H
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)/p+1/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:m/E:m/rA:28cCCCCCCCCCCNN+OOOO-HHHHHHHHHHHH/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;s12;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;1.7328,-.0038,0;3.965,.127,0;2.5995,.495,0;3.4663,.9937,0;0,-1,0;4.333,1.4925,0;1.7313,-1.0038,0;3.4638,-.7383,0;0,3.0104,0;4.965,.1255,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3502,.9284,0;2.8489,.0616,0;3.2169,1.4271,0;.433,-1.25,0;-.433,-1.25,0;4.5824,1.0591,0;4.0837,1.9258,0;-.433,3.2604,0;4.7664,1.7418,0;
Duplicates	ChEBI2076_s0_p7;ChEBI36408_p7;ChEBI62624
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2076_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2076_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2076_s0_p7.sdf