CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186395 (2528248)

Formula C₁₆H₁₄N₂O₃S

MW 314.36

InChIKey JLXXYGZELYPSTJ-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 2.7833

PSA 88.57

MR 87.6727

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.2936

PM7_Total_Energy_ev -3588.85616

PM7_Electronic_Energy_ev -24920.92108

PM7_Dipole_Debye 4.65431

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.503

PM7_LUMO_Energy_ev -1.136

PM7_COSMO_Area_square_ang 321.11

PM7_COSMO_Volue_cubic_ang 353.56

PM7_Electron_Affinity_ev 1.136

PM7_Ionization_Energy_ev 8.503

PM7_Energy_Gap_ev 7.367

PM7_Global_Hardness_ev 3.6835

PM7_Global_Softness_ev 0.27148092846477534

PM7_Chemical_Potential_ev -4.8195

PM7_Electronigativity_ev 4.8195

PM7_Back_Donation_Energy_ev -0.920875

PM7_Electrophilicity_ev 3.1529225261300393

OPENEYE_Name 2-(5-methoxy-3-oxo-1,2-benzothiazol-2-yl)-~{N}-phenyl-acetamide

SMILES c1ccc(cc1)NC(=O)Cn2c(=O)c3cc(ccc3s2)OC

Canonical_SMILES COc1ccc2c(c1)c(=O)n(s2)CC(=O)Nc1ccccc1

InChI 1/C16H14N2O3S/c1-21-12-7-8-14-13(9-12)16(20)18(22-14)10-15(19)17-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,17,19)/f/h17H

InChI_3D 1S/C16H14N2O3S/c1-21-12-7-8-14-13(9-12)16(20)18(22-14)10-15(19)17-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,17,19)

AuxInfo 1/1/N:15,1,2,3,4,5,6,7,8,16,10,11,9,12,14,13,18,17,20,19,21,22/E:(3,4)(5,6)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d8;s7d9;s9;;;s14;s13s16;s10s14;d13;d14;s11s15;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s18;/rC:8.7961,1.3685,0;8.2987,.501,0;8.2986,2.236,0;7.2935,.501,0;7.2934,2.236,0;0,1.0058,0;.868,1.5137,0;.868,-.4979,0;1.736,-.0013,0;6.7857,1.3684,0;;1.736,1.0058,0;2.6938,-.3126,0;5.2858,.5023,0;-1.5129,-1.8771,0;4.2858,.5023,0;3.2858,.5022,0;5.7857,1.3684,0;3.0028,-1.2637,0;5.7859,-.3637,0;-1.5143,-.8771,0;2.6938,1.3168,0;9.2961,1.3686,0;8.5494,.0684,0;8.5492,2.6687,0;7.0448,.0672,0;7.0447,2.6697,0;-.4337,1.2545,0;.868,2.0137,0;.8677,-.9979,0;-1.0129,-1.8764,0;-2.0129,-1.8778,0;-1.5122,-2.3771,0;4.2858,.0023,0;4.2858,1.0023,0;5.5357,1.8014,0;

Duplicates CHEMBL5186395

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186395.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186395.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186395.sdf

Formula	C₁₆H₁₄N₂O₃S
MW	314.36
InChIKey	JLXXYGZELYPSTJ-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	2.7833
PSA	88.57
MR	87.6727
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.2936
PM7_Total_Energy_ev	-3588.85616
PM7_Electronic_Energy_ev	-24920.92108
PM7_Dipole_Debye	4.65431
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.503
PM7_LUMO_Energy_ev	-1.136
PM7_COSMO_Area_square_ang	321.11
PM7_COSMO_Volue_cubic_ang	353.56
PM7_Electron_Affinity_ev	1.136
PM7_Ionization_Energy_ev	8.503
PM7_Energy_Gap_ev	7.367
PM7_Global_Hardness_ev	3.6835
PM7_Global_Softness_ev	0.27148092846477534
PM7_Chemical_Potential_ev	-4.8195
PM7_Electronigativity_ev	4.8195
PM7_Back_Donation_Energy_ev	-0.920875
PM7_Electrophilicity_ev	3.1529225261300393
OPENEYE_Name	2-(5-methoxy-3-oxo-1,2-benzothiazol-2-yl)-~{N}-phenyl-acetamide
SMILES	c1ccc(cc1)NC(=O)Cn2c(=O)c3cc(ccc3s2)OC
Canonical_SMILES	COc1ccc2c(c1)c(=O)n(s2)CC(=O)Nc1ccccc1
InChI	1/C16H14N2O3S/c1-21-12-7-8-14-13(9-12)16(20)18(22-14)10-15(19)17-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,17,19)/f/h17H
InChI_3D	1S/C16H14N2O3S/c1-21-12-7-8-14-13(9-12)16(20)18(22-14)10-15(19)17-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,17,19)
AuxInfo	1/1/N:15,1,2,3,4,5,6,7,8,16,10,11,9,12,14,13,18,17,20,19,21,22/E:(3,4)(5,6)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d8;s7d9;s9;;;s14;s13s16;s10s14;d13;d14;s11s15;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s18;/rC:8.7961,1.3685,0;8.2987,.501,0;8.2986,2.236,0;7.2935,.501,0;7.2934,2.236,0;0,1.0058,0;.868,1.5137,0;.868,-.4979,0;1.736,-.0013,0;6.7857,1.3684,0;;1.736,1.0058,0;2.6938,-.3126,0;5.2858,.5023,0;-1.5129,-1.8771,0;4.2858,.5023,0;3.2858,.5022,0;5.7857,1.3684,0;3.0028,-1.2637,0;5.7859,-.3637,0;-1.5143,-.8771,0;2.6938,1.3168,0;9.2961,1.3686,0;8.5494,.0684,0;8.5492,2.6687,0;7.0448,.0672,0;7.0447,2.6697,0;-.4337,1.2545,0;.868,2.0137,0;.8677,-.9979,0;-1.0129,-1.8764,0;-2.0129,-1.8778,0;-1.5122,-2.3771,0;4.2858,.0023,0;4.2858,1.0023,0;5.5357,1.8014,0;
Duplicates	CHEMBL5186395
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186395.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186395.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186395.sdf