CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109939_p7 (10719)

Formula C₁₁H₁₃N₃O₄

MW 251.24

InChIKey FJGXEWVOOHZQDN-AHPDCHJINA-N

Entry_Date 2023-09-01

Net_Charge 0

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 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.62

logP -0.3304

PSA 123.14

MR 65.9918

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.90738

PM7_Total_Energy_ev -3265.77422

PM7_Electronic_Energy_ev -20595.11176

PM7_Dipole_Debye 12.30479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.085

PM7_LUMO_Energy_ev -1.002

PM7_COSMO_Area_square_ang 259.09

PM7_COSMO_Volue_cubic_ang 281.38

PM7_Electron_Affinity_ev 1.002

PM7_Ionization_Energy_ev 9.085

PM7_Energy_Gap_ev 8.083

PM7_Global_Hardness_ev 4.0415

PM7_Global_Softness_ev 0.24743288383026105

PM7_Chemical_Potential_ev -5.0435

PM7_Electronigativity_ev 5.0435

PM7_Back_Donation_Energy_ev -1.010375

PM7_Electrophilicity_ev 3.146961802548559

OPENEYE_Name 4-acetamido-3-[(2-azaniumylacetyl)amino]benzoate

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)/f/h12-14H

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:10,1,2,3,11,8,4,5,6,9,7,12,13,14,16,17,15,18/E:(17,18)/F:m/E:m/rA:31nCCCCCCCCCCCN+NNOOOO-HHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;s8;s9;s11;s5s8;s6s9;d7;d8;d9;s7;s1;s2;s3;s10;s10;s10;s11;s11;s12;s12;s13;s14;s12;/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;2.5981,2.5104,0;-1.735,2.0001,0;0,3.0104,0;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;2.3481,2.0774,0;2.8481,2.9434,0;-1.7365,2.5001,0;-.433,3.2604,0;3.0311,2.2604,0;

Duplicates CHEMBL109939_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109939_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109939_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109939_p7.sdf

Formula	C₁₁H₁₃N₃O₄
MW	251.24
InChIKey	FJGXEWVOOHZQDN-AHPDCHJINA-N
Entry_Date	2023-09-01
Net_Charge	0
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	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.62
logP	-0.3304
PSA	123.14
MR	65.9918
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.90738
PM7_Total_Energy_ev	-3265.77422
PM7_Electronic_Energy_ev	-20595.11176
PM7_Dipole_Debye	12.30479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.085
PM7_LUMO_Energy_ev	-1.002
PM7_COSMO_Area_square_ang	259.09
PM7_COSMO_Volue_cubic_ang	281.38
PM7_Electron_Affinity_ev	1.002
PM7_Ionization_Energy_ev	9.085
PM7_Energy_Gap_ev	8.083
PM7_Global_Hardness_ev	4.0415
PM7_Global_Softness_ev	0.24743288383026105
PM7_Chemical_Potential_ev	-5.0435
PM7_Electronigativity_ev	5.0435
PM7_Back_Donation_Energy_ev	-1.010375
PM7_Electrophilicity_ev	3.146961802548559
OPENEYE_Name	4-acetamido-3-[(2-azaniumylacetyl)amino]benzoate
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)/f/h12-14H
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:10,1,2,3,11,8,4,5,6,9,7,12,13,14,16,17,15,18/E:(17,18)/F:m/E:m/rA:31nCCCCCCCCCCCN+NNOOOO-HHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;s8;s9;s11;s5s8;s6s9;d7;d8;d9;s7;s1;s2;s3;s10;s10;s10;s11;s11;s12;s12;s13;s14;s12;/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;2.5981,2.5104,0;-1.735,2.0001,0;0,3.0104,0;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;2.3481,2.0774,0;2.8481,2.9434,0;-1.7365,2.5001,0;-.433,3.2604,0;3.0311,2.2604,0;
Duplicates	CHEMBL109939_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109939_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109939_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109939_p7.sdf