CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109781_p0 (10537)

Formula C₁₃H₁₇N₃O₄

MW 279.3

InChIKey BTYWSOLKYBWSOS-KAWPVFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 37

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 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.75

logP 1.8669

PSA 121.52

MR 74.3481

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.06798

PM7_Total_Energy_ev -3567.0907

PM7_Electronic_Energy_ev -23225.37736

PM7_Dipole_Debye 5.44643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.139

PM7_LUMO_Energy_ev -0.935

PM7_COSMO_Area_square_ang 314.81

PM7_COSMO_Volue_cubic_ang 330.73

PM7_Electron_Affinity_ev 0.935

PM7_Ionization_Energy_ev 9.139

PM7_Energy_Gap_ev 8.204

PM7_Global_Hardness_ev 4.102

PM7_Global_Softness_ev 0.24378352023403219

PM7_Chemical_Potential_ev -5.037

PM7_Electronigativity_ev 5.037

PM7_Back_Donation_Energy_ev -1.0255

PM7_Electrophilicity_ev 3.0925608239882982

OPENEYE_Name 4-acetamido-3-(4-aminobutanoylamino)benzoic acid

SMILES c1cc(c(cc1C(=O)O)NC(=O)CCCN)NC(=O)C

Canonical_SMILES NCCCC(=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/h15-16,19H

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)

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:10,12,11,1,2,13,3,8,4,5,6,9,7,14,15,16,18,19,20,17/rA:37nCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHH/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;s20;/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;.866,4.5104,0;.866,5.5104,0;.866,6.5104,0;.866,7.5104,0;-1.735,2.0001,0;0,3.0104,0;1.7313,-1.0038,0;-2.5966,.4976,0;1.7321,3.0104,0;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;1.366,4.5104,0;.366,4.5104,0;1.366,5.5104,0;.366,5.5104,0;1.366,6.5104,0;.366,6.5104,0;1.299,7.7604,0;.433,7.7604,0;-1.7365,2.5001,0;-.433,3.2604,0;3.0322,.2444,0;

Duplicates CHEMBL109781_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109781_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109781_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109781_p0.sdf

Formula	C₁₃H₁₇N₃O₄
MW	279.3
InChIKey	BTYWSOLKYBWSOS-KAWPVFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	37
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	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.75
logP	1.8669
PSA	121.52
MR	74.3481
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.06798
PM7_Total_Energy_ev	-3567.0907
PM7_Electronic_Energy_ev	-23225.37736
PM7_Dipole_Debye	5.44643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.139
PM7_LUMO_Energy_ev	-0.935
PM7_COSMO_Area_square_ang	314.81
PM7_COSMO_Volue_cubic_ang	330.73
PM7_Electron_Affinity_ev	0.935
PM7_Ionization_Energy_ev	9.139
PM7_Energy_Gap_ev	8.204
PM7_Global_Hardness_ev	4.102
PM7_Global_Softness_ev	0.24378352023403219
PM7_Chemical_Potential_ev	-5.037
PM7_Electronigativity_ev	5.037
PM7_Back_Donation_Energy_ev	-1.0255
PM7_Electrophilicity_ev	3.0925608239882982
OPENEYE_Name	4-acetamido-3-(4-aminobutanoylamino)benzoic acid
SMILES	c1cc(c(cc1C(=O)O)NC(=O)CCCN)NC(=O)C
Canonical_SMILES	NCCCC(=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/h15-16,19H
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)
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:10,12,11,1,2,13,3,8,4,5,6,9,7,14,15,16,18,19,20,17/rA:37nCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHH/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;s20;/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;.866,4.5104,0;.866,5.5104,0;.866,6.5104,0;.866,7.5104,0;-1.735,2.0001,0;0,3.0104,0;1.7313,-1.0038,0;-2.5966,.4976,0;1.7321,3.0104,0;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;1.366,4.5104,0;.366,4.5104,0;1.366,5.5104,0;.366,5.5104,0;1.366,6.5104,0;.366,6.5104,0;1.299,7.7604,0;.433,7.7604,0;-1.7365,2.5001,0;-.433,3.2604,0;3.0322,.2444,0;
Duplicates	CHEMBL109781_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109781_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109781_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109781_p0.sdf