CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02829 (3100)

Formula C₁₁H₁₄N₃O₄

MW 252.25

InChIKey FJGXEWVOOHZQDN-MTMFVGINNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.33

logP -0.3304

PSA 123.14

MR 65.9918

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0

PM7_Total_Energy_ev 0

PM7_Electronic_Energy_ev 0

PM7_Dipole_Debye 0

PM7_HOMO_Energy_ev 0

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 0

PM7_COSMO_Volue_cubic_ang 0

PM7_Electron_Affinity_ev 0

PM7_Ionization_Energy_ev 0

PM7_Energy_Gap_ev 0

PM7_Global_Hardness_ev 0

PM7_Global_Softness_ev 0

PM7_Chemical_Potential_ev 0

PM7_Electronigativity_ev 0

PM7_Back_Donation_Energy_ev 0

PM7_Electrophilicity_ev 0

OPENEYE_Name [2-(2-acetamido-5-carboxy-anilino)-2-oxo-ethyl]ammonium

SMILES c1cc(c(cc1C(=O)O)NC(=O)C[NH3+])NC(=O)C

Canonical_SMILES [NH3+]CC(=O)Nc1cc(ccc1NC(=O)C)C(=O)O

InChI 1/C11H13N3O4/c1-6(15)13-8-3-2-7(11(17)18)4-9(8)14-10(16)5-12/h2-4H,5,12H2,1H3,(H,13,15)(H,14,16)(H,17,18)/p+1/fC11H14N3O4/h12-14,17H/q+1

InChI_3D 1S/C11H13N3O4/c1-6(15)13-8-3-2-7(11(17)18)4-9(8)14-10(16)5-12/h2-4H,5,12H2,1H3,(H,13,15)(H,14,16)(H,17,18)/p+1

AuxInfo 1/1/N:10,1,2,3,11,8,4,5,6,9,7,14,12,13,16,17,15,18/E:(17,18)/F:10,1,2,3,11,8,4,5,6,9,7,14,12,13,16,17,18,15/rA:32nCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;s8;s9;s5s8;s6s9;s11;d7;d8;d9;s7;s1;s2;s3;s10;s10;s10;s11;s11;s12;s13;s14;s14;s14;s18;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-2.5995,1.4976,0;.866,3.5104,0;-3.467,1.995,0;1.7321,3.0104,0;-1.735,2.0001,0;0,3.0104,0;2.5981,2.5104,0;1.7313,-1.0038,0;-2.5966,.4976,0;.866,4.5104,0;2.5995,.495,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-3.2183,2.4288,0;-3.7158,1.5613,0;-3.9008,2.2438,0;1.4821,2.5774,0;1.9821,3.4434,0;-1.7365,2.5001,0;-.433,3.2604,0;2.3481,2.0774,0;2.8481,2.9434,0;3.0311,2.2604,0;3.0322,.2444,0;

Duplicates DB02829

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02829.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02829.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02829.sdf

Formula	C₁₁H₁₄N₃O₄
MW	252.25
InChIKey	FJGXEWVOOHZQDN-MTMFVGINNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.33
logP	-0.3304
PSA	123.14
MR	65.9918
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0
PM7_Total_Energy_ev	0
PM7_Electronic_Energy_ev	0
PM7_Dipole_Debye	0
PM7_HOMO_Energy_ev	0
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	0
PM7_COSMO_Volue_cubic_ang	0
PM7_Electron_Affinity_ev	0
PM7_Ionization_Energy_ev	0
PM7_Energy_Gap_ev	0
PM7_Global_Hardness_ev	0
PM7_Global_Softness_ev	0
PM7_Chemical_Potential_ev	0
PM7_Electronigativity_ev	0
PM7_Back_Donation_Energy_ev	0
PM7_Electrophilicity_ev	0
OPENEYE_Name	[2-(2-acetamido-5-carboxy-anilino)-2-oxo-ethyl]ammonium
SMILES	c1cc(c(cc1C(=O)O)NC(=O)C[NH3+])NC(=O)C
Canonical_SMILES	[NH3+]CC(=O)Nc1cc(ccc1NC(=O)C)C(=O)O
InChI	1/C11H13N3O4/c1-6(15)13-8-3-2-7(11(17)18)4-9(8)14-10(16)5-12/h2-4H,5,12H2,1H3,(H,13,15)(H,14,16)(H,17,18)/p+1/fC11H14N3O4/h12-14,17H/q+1
InChI_3D	1S/C11H13N3O4/c1-6(15)13-8-3-2-7(11(17)18)4-9(8)14-10(16)5-12/h2-4H,5,12H2,1H3,(H,13,15)(H,14,16)(H,17,18)/p+1
AuxInfo	1/1/N:10,1,2,3,11,8,4,5,6,9,7,14,12,13,16,17,15,18/E:(17,18)/F:10,1,2,3,11,8,4,5,6,9,7,14,12,13,16,17,18,15/rA:32nCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;s8;s9;s5s8;s6s9;s11;d7;d8;d9;s7;s1;s2;s3;s10;s10;s10;s11;s11;s12;s13;s14;s14;s14;s18;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-2.5995,1.4976,0;.866,3.5104,0;-3.467,1.995,0;1.7321,3.0104,0;-1.735,2.0001,0;0,3.0104,0;2.5981,2.5104,0;1.7313,-1.0038,0;-2.5966,.4976,0;.866,4.5104,0;2.5995,.495,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-3.2183,2.4288,0;-3.7158,1.5613,0;-3.9008,2.2438,0;1.4821,2.5774,0;1.9821,3.4434,0;-1.7365,2.5001,0;-.433,3.2604,0;2.3481,2.0774,0;2.8481,2.9434,0;3.0311,2.2604,0;3.0322,.2444,0;
Duplicates	DB02829
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02829.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02829.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02829.sdf