CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109781_p7 (10538)

Formula C₁₃H₁₇N₃O₄

MW 279.3

InChIKey BTYWSOLKYBWSOS-RVQYIEHVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 9

Unbranched_Chain 4

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 -0.04

logP 0.4498

PSA 123.14

MR 75.6058

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.94664

PM7_Total_Energy_ev -3566.07

PM7_Electronic_Energy_ev -24321.5439

PM7_Dipole_Debye 12.10506

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.785

PM7_LUMO_Energy_ev -0.302

PM7_COSMO_Area_square_ang 292.94

PM7_COSMO_Volue_cubic_ang 324.62

PM7_Electron_Affinity_ev 0.302

PM7_Ionization_Energy_ev 8.785

PM7_Energy_Gap_ev 8.483

PM7_Global_Hardness_ev 4.2415

PM7_Global_Softness_ev 0.23576564894494872

PM7_Chemical_Potential_ev -4.5435

PM7_Electronigativity_ev 4.5435

PM7_Back_Donation_Energy_ev -1.060375

PM7_Electrophilicity_ev 2.4335013851231877

OPENEYE_Name 4-acetamido-3-(4-azaniumylbutanoylamino)benzoate

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

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

InChI 1/C13H17N3O4/c1-8(17)15-10-5-4-9(13(19)20)7-11(10)16-12(18)3-2-6-14/h4-5,7H,2-3,6,14H2,1H3,(H,15,17)(H,16,18)(H,19,20)/f/h14-16H

InChI_3D 1S/C13H17N3O4/c1-8(17)15-10-5-4-9(13(19)20)7-11(10)16-12(18)3-2-6-14/h4-5,7H,2-3,6,14H2,1H3,(H,15,17)(H,16,18)(H,19,20)/p+1

AuxInfo 1/1/N:10,12,11,1,2,13,3,8,4,5,6,9,7,14,15,16,18,19,17,20/E:(19,20)/F:m/E:m/rA:37nCCCCCCCCCCCCCN+NNOOOO-HHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;s8;s9;s11;s12;s13;s5s8;s6s9;d7;d8;d9;s7;s1;s2;s3;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s14;/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;3.4641,2.0104,0;4.3301,1.5104,0;-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;3.2141,1.5774,0;3.7141,2.4434,0;4.0801,1.0774,0;4.5801,1.9434,0;-1.7365,2.5001,0;-.433,3.2604,0;4.7631,1.2604,0;

Duplicates CHEMBL109781_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109781_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109781_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109781_p7.sdf

Formula	C₁₃H₁₇N₃O₄
MW	279.3
InChIKey	BTYWSOLKYBWSOS-RVQYIEHVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	9
Unbranched_Chain	4
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	-0.04
logP	0.4498
PSA	123.14
MR	75.6058
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.94664
PM7_Total_Energy_ev	-3566.07
PM7_Electronic_Energy_ev	-24321.5439
PM7_Dipole_Debye	12.10506
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.785
PM7_LUMO_Energy_ev	-0.302
PM7_COSMO_Area_square_ang	292.94
PM7_COSMO_Volue_cubic_ang	324.62
PM7_Electron_Affinity_ev	0.302
PM7_Ionization_Energy_ev	8.785
PM7_Energy_Gap_ev	8.483
PM7_Global_Hardness_ev	4.2415
PM7_Global_Softness_ev	0.23576564894494872
PM7_Chemical_Potential_ev	-4.5435
PM7_Electronigativity_ev	4.5435
PM7_Back_Donation_Energy_ev	-1.060375
PM7_Electrophilicity_ev	2.4335013851231877
OPENEYE_Name	4-acetamido-3-(4-azaniumylbutanoylamino)benzoate
SMILES	c1cc(c(cc1C(=O)[O-])NC(=O)CCC[NH3+])NC(=O)C
Canonical_SMILES	[NH3+]CCCC(=O)Nc1cc(ccc1NC(=O)C)C(=O)O
InChI	1/C13H17N3O4/c1-8(17)15-10-5-4-9(13(19)20)7-11(10)16-12(18)3-2-6-14/h4-5,7H,2-3,6,14H2,1H3,(H,15,17)(H,16,18)(H,19,20)/f/h14-16H
InChI_3D	1S/C13H17N3O4/c1-8(17)15-10-5-4-9(13(19)20)7-11(10)16-12(18)3-2-6-14/h4-5,7H,2-3,6,14H2,1H3,(H,15,17)(H,16,18)(H,19,20)/p+1
AuxInfo	1/1/N:10,12,11,1,2,13,3,8,4,5,6,9,7,14,15,16,18,19,17,20/E:(19,20)/F:m/E:m/rA:37nCCCCCCCCCCCCCN+NNOOOO-HHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;s8;s9;s11;s12;s13;s5s8;s6s9;d7;d8;d9;s7;s1;s2;s3;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s14;/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;3.4641,2.0104,0;4.3301,1.5104,0;-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;3.2141,1.5774,0;3.7141,2.4434,0;4.0801,1.0774,0;4.5801,1.9434,0;-1.7365,2.5001,0;-.433,3.2604,0;4.7631,1.2604,0;
Duplicates	CHEMBL109781_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109781_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109781_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109781_p7.sdf