CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187806 (2529742)

Formula C₁₅H₁₃N₃O₂S

MW 299.35

InChIKey CGQDOEQQAVXZIJ-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 2.9381

PSA 105.36

MR 85.5851

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.42311

PM7_Total_Energy_ev -3343.81867

PM7_Electronic_Energy_ev -22978.68547

PM7_Dipole_Debye 5.81625

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.347

PM7_LUMO_Energy_ev -1.131

PM7_COSMO_Area_square_ang 303.58

PM7_COSMO_Volue_cubic_ang 335.71

PM7_Electron_Affinity_ev 1.131

PM7_Ionization_Energy_ev 8.347

PM7_Energy_Gap_ev 7.216

PM7_Global_Hardness_ev 3.608

PM7_Global_Softness_ev 0.2771618625277162

PM7_Chemical_Potential_ev -4.739

PM7_Electronigativity_ev 4.739

PM7_Back_Donation_Energy_ev -0.902

PM7_Electrophilicity_ev 3.112267322616408

OPENEYE_Name 2-(7-amino-3-oxo-1,2-benzothiazol-2-yl)-~{N}-phenyl-acetamide

SMILES c1ccc(cc1)NC(=O)Cn2c(=O)c3cccc(c3s2)N

Canonical_SMILES O=C(Cn1sc2c(c1=O)cccc2N)Nc1ccccc1

InChI 1/C15H13N3O2S/c16-12-8-4-7-11-14(12)21-18(15(11)20)9-13(19)17-10-5-2-1-3-6-10/h1-8H,9,16H2,(H,17,19)/f/h17H

InChI_3D 1S/C15H13N3O2S/c16-12-8-4-7-11-14(12)21-18(15(11)20)9-13(19)17-10-5-2-1-3-6-10/h1-8H,9,16H2,(H,17,19)

AuxInfo 1/1/N:1,2,3,4,6,7,5,8,15,10,9,11,14,12,13,17,18,16,20,19,21/E:(2,3)(5,6)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s9;;s14;s13s15;s11;s10s14;d13;d14;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s17;s17;s18;/rC:8.7962,1.3685,0;8.2987,.501,0;8.2986,2.236,0;;.868,-.4979,0;7.2935,.501,0;7.2934,2.236,0;0,1.0058,0;1.736,-.0013,0;6.7857,1.3684,0;.868,1.5137,0;1.736,1.0058,0;2.6938,-.3126,0;5.2858,.5023,0;4.2858,.5023,0;3.2858,.5022,0;.868,2.5137,0;5.7857,1.3684,0;3.0028,-1.2637,0;5.7859,-.3637,0;2.6938,1.3168,0;9.2962,1.3686,0;8.5494,.0684,0;8.5492,2.6687,0;-.4327,-.2506,0;.8677,-.9979,0;7.0448,.0672,0;7.0447,2.6697,0;-.4337,1.2545,0;4.2858,.0023,0;4.2858,1.0023,0;.435,2.7637,0;1.301,2.7637,0;5.5357,1.8014,0;

Duplicates CHEMBL5187806

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187806.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187806.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187806.sdf

Formula	C₁₅H₁₃N₃O₂S
MW	299.35
InChIKey	CGQDOEQQAVXZIJ-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	2.9381
PSA	105.36
MR	85.5851
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.42311
PM7_Total_Energy_ev	-3343.81867
PM7_Electronic_Energy_ev	-22978.68547
PM7_Dipole_Debye	5.81625
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.347
PM7_LUMO_Energy_ev	-1.131
PM7_COSMO_Area_square_ang	303.58
PM7_COSMO_Volue_cubic_ang	335.71
PM7_Electron_Affinity_ev	1.131
PM7_Ionization_Energy_ev	8.347
PM7_Energy_Gap_ev	7.216
PM7_Global_Hardness_ev	3.608
PM7_Global_Softness_ev	0.2771618625277162
PM7_Chemical_Potential_ev	-4.739
PM7_Electronigativity_ev	4.739
PM7_Back_Donation_Energy_ev	-0.902
PM7_Electrophilicity_ev	3.112267322616408
OPENEYE_Name	2-(7-amino-3-oxo-1,2-benzothiazol-2-yl)-~{N}-phenyl-acetamide
SMILES	c1ccc(cc1)NC(=O)Cn2c(=O)c3cccc(c3s2)N
Canonical_SMILES	O=C(Cn1sc2c(c1=O)cccc2N)Nc1ccccc1
InChI	1/C15H13N3O2S/c16-12-8-4-7-11-14(12)21-18(15(11)20)9-13(19)17-10-5-2-1-3-6-10/h1-8H,9,16H2,(H,17,19)/f/h17H
InChI_3D	1S/C15H13N3O2S/c16-12-8-4-7-11-14(12)21-18(15(11)20)9-13(19)17-10-5-2-1-3-6-10/h1-8H,9,16H2,(H,17,19)
AuxInfo	1/1/N:1,2,3,4,6,7,5,8,15,10,9,11,14,12,13,17,18,16,20,19,21/E:(2,3)(5,6)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s9;;s14;s13s15;s11;s10s14;d13;d14;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s17;s17;s18;/rC:8.7962,1.3685,0;8.2987,.501,0;8.2986,2.236,0;;.868,-.4979,0;7.2935,.501,0;7.2934,2.236,0;0,1.0058,0;1.736,-.0013,0;6.7857,1.3684,0;.868,1.5137,0;1.736,1.0058,0;2.6938,-.3126,0;5.2858,.5023,0;4.2858,.5023,0;3.2858,.5022,0;.868,2.5137,0;5.7857,1.3684,0;3.0028,-1.2637,0;5.7859,-.3637,0;2.6938,1.3168,0;9.2962,1.3686,0;8.5494,.0684,0;8.5492,2.6687,0;-.4327,-.2506,0;.8677,-.9979,0;7.0448,.0672,0;7.0447,2.6697,0;-.4337,1.2545,0;4.2858,.0023,0;4.2858,1.0023,0;.435,2.7637,0;1.301,2.7637,0;5.5357,1.8014,0;
Duplicates	CHEMBL5187806
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187806.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187806.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187806.sdf