CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190583 (2532818)

Formula C₁₅H₁₃N₃O₃

MW 283.29

InChIKey SYPJIXTYHIAVGY-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.6

logP 1.1515

PSA 82.27

MR 79.9529

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.64516

PM7_Total_Energy_ev -3461.13369

PM7_Electronic_Energy_ev -23365.47131

PM7_Dipole_Debye 2.38854

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.752

PM7_LUMO_Energy_ev -1.667

PM7_COSMO_Area_square_ang 293.53

PM7_COSMO_Volue_cubic_ang 328.37

PM7_Electron_Affinity_ev 1.667

PM7_Ionization_Energy_ev 8.752

PM7_Energy_Gap_ev 7.085

PM7_Global_Hardness_ev 3.5425

PM7_Global_Softness_ev 0.2822865208186309

PM7_Chemical_Potential_ev -5.2095

PM7_Electronigativity_ev 5.2095

PM7_Back_Donation_Energy_ev -0.885625

PM7_Electrophilicity_ev 3.830471453775582

OPENEYE_Name ~{N}-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1~{H}-indole-2-carboxamide

SMILES c1ccc2c(c1)cc([nH]2)C(=O)NCCN3C(=O)C=CC3=O

Canonical_SMILES O=C1C=CC(=O)N1CCNC(=O)c1cc2c([nH]1)cccc2

InChI 1/C15H13N3O3/c19-13-5-6-14(20)18(13)8-7-16-15(21)12-9-10-3-1-2-4-11(10)17-12/h1-6,9,17H,7-8H2,(H,16,21)/f/h16H

InChI_3D 1S/C15H13N3O3/c19-13-5-6-14(20)18(13)8-7-16-15(21)12-9-10-3-1-2-4-11(10)17-12/h1-6,9,17H,7-8H2,(H,16,21)

AuxInfo 1/1/N:1,2,3,4,9,10,15,14,5,6,7,8,11,12,13,18,16,17,19,20,21/E:(5,6)(13,14)(19,20)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHH/rB:d1;s1;s2;;d3s5;d4s6;d5;;d9;s9;s10;s8;;s14;s7s8;s11s12s14;s13s15;d11;d12;d13;s1;s2;s3;s4;s5;s9;s10;s14;s14;s15;s15;s16;s18;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;9.3276,.8655,0;9.3291,1.867,0;8.3754,.5604,0;8.3777,2.1802,0;4.2858,.5024,0;6.7857,1.3685,0;5.7857,1.3685,0;2.6938,1.3169,0;7.7857,1.3686,0;4.7857,1.3684,0;8.0653,-.3903,0;8.0715,3.1322,0;4.7858,-.3636,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;9.7313,.5705,0;9.7344,2.1598,0;6.7857,1.8685,0;6.7858,.8685,0;5.7858,.8685,0;5.7857,1.8685,0;2.8483,1.7924,0;4.5357,1.8014,0;

Duplicates CHEMBL5190583

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190583.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190583.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190583.sdf

Formula	C₁₅H₁₃N₃O₃
MW	283.29
InChIKey	SYPJIXTYHIAVGY-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.6
logP	1.1515
PSA	82.27
MR	79.9529
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.64516
PM7_Total_Energy_ev	-3461.13369
PM7_Electronic_Energy_ev	-23365.47131
PM7_Dipole_Debye	2.38854
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.752
PM7_LUMO_Energy_ev	-1.667
PM7_COSMO_Area_square_ang	293.53
PM7_COSMO_Volue_cubic_ang	328.37
PM7_Electron_Affinity_ev	1.667
PM7_Ionization_Energy_ev	8.752
PM7_Energy_Gap_ev	7.085
PM7_Global_Hardness_ev	3.5425
PM7_Global_Softness_ev	0.2822865208186309
PM7_Chemical_Potential_ev	-5.2095
PM7_Electronigativity_ev	5.2095
PM7_Back_Donation_Energy_ev	-0.885625
PM7_Electrophilicity_ev	3.830471453775582
OPENEYE_Name	~{N}-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1~{H}-indole-2-carboxamide
SMILES	c1ccc2c(c1)cc([nH]2)C(=O)NCCN3C(=O)C=CC3=O
Canonical_SMILES	O=C1C=CC(=O)N1CCNC(=O)c1cc2c([nH]1)cccc2
InChI	1/C15H13N3O3/c19-13-5-6-14(20)18(13)8-7-16-15(21)12-9-10-3-1-2-4-11(10)17-12/h1-6,9,17H,7-8H2,(H,16,21)/f/h16H
InChI_3D	1S/C15H13N3O3/c19-13-5-6-14(20)18(13)8-7-16-15(21)12-9-10-3-1-2-4-11(10)17-12/h1-6,9,17H,7-8H2,(H,16,21)
AuxInfo	1/1/N:1,2,3,4,9,10,15,14,5,6,7,8,11,12,13,18,16,17,19,20,21/E:(5,6)(13,14)(19,20)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHH/rB:d1;s1;s2;;d3s5;d4s6;d5;;d9;s9;s10;s8;;s14;s7s8;s11s12s14;s13s15;d11;d12;d13;s1;s2;s3;s4;s5;s9;s10;s14;s14;s15;s15;s16;s18;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;9.3276,.8655,0;9.3291,1.867,0;8.3754,.5604,0;8.3777,2.1802,0;4.2858,.5024,0;6.7857,1.3685,0;5.7857,1.3685,0;2.6938,1.3169,0;7.7857,1.3686,0;4.7857,1.3684,0;8.0653,-.3903,0;8.0715,3.1322,0;4.7858,-.3636,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;9.7313,.5705,0;9.7344,2.1598,0;6.7857,1.8685,0;6.7858,.8685,0;5.7858,.8685,0;5.7857,1.8685,0;2.8483,1.7924,0;4.5357,1.8014,0;
Duplicates	CHEMBL5190583
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190583.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190583.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190583.sdf