CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186039 (2527860)

Formula C₁₉H₁₄N₂O₃S

MW 350.39

InChIKey JKXXZWZJPCSTOG-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.52

logP 4.3448

PSA 100.44

MR 99.8082

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.42594

PM7_Total_Energy_ev -3956.52542

PM7_Electronic_Energy_ev -28135.15413

PM7_Dipole_Debye 7.05639

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.037

PM7_LUMO_Energy_ev -1.334

PM7_COSMO_Area_square_ang 355.82

PM7_COSMO_Volue_cubic_ang 386.55

PM7_Electron_Affinity_ev 1.334

PM7_Ionization_Energy_ev 9.037

PM7_Energy_Gap_ev 7.703

PM7_Global_Hardness_ev 3.8515

PM7_Global_Softness_ev 0.2596391016487083

PM7_Chemical_Potential_ev -5.1855

PM7_Electronigativity_ev 5.1855

PM7_Back_Donation_Energy_ev -0.962875

PM7_Electrophilicity_ev 3.4907711605867844

OPENEYE_Name ~{N}-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-oxo-chromene-2-carboxamide

SMILES c1ccc2c(c1)c(=O)cc(o2)C(=O)Nc3nc4cc(c(cc4s3)C)C

Canonical_SMILES O=C(c1cc(=O)c2c(o1)cccc2)Nc1sc2c(n1)cc(c(c2)C)C

InChI 1/C19H14N2O3S/c1-10-7-13-17(8-11(10)2)25-19(20-13)21-18(23)16-9-14(22)12-5-3-4-6-15(12)24-16/h3-9H,1-2H3,(H,20,21,23)/f/h21H

InChI_3D 1S/C19H14N2O3S/c1-10-7-13-17(8-11(10)2)25-19(20-13)21-18(23)16-9-14(22)12-5-3-4-6-15(12)24-16/h3-9H,1-2H3,(H,20,21,23)

AuxInfo 1/1/N:18,19,1,2,3,4,5,6,14,8,9,7,10,15,11,16,12,17,13,20,21,22,23,24,25/F:m/rA:39nCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;d6s8;s5;d4s7;s6d10;;;s7s14;d14;s16;s8;s9;s10d13;s13s17;d15;d17;s11s16;s12s13;s1;s2;s3;s4;s5;s6;s14;s18;s18;s18;s19;s19;s19;s21;/rC:9.301,.5072,0;8.8003,-.365,0;8.7962,1.3711,0;7.7945,-.3734,0;.868,-.4978,0;.868,1.5138,0;7.7961,1.3726,0;;0,1.0058,0;1.736,-.0012,0;7.2936,.5001,0;1.736,1.0058,0;3.2858,.5023,0;6.2883,2.2411,0;7.2946,2.2394,0;5.7857,1.3685,0;4.7857,1.3684,0;-1.5143,-.8772,0;-.8675,1.5032,0;2.6938,-.3125,0;4.2858,.5024,0;7.7949,3.1053,0;4.2857,2.2344,0;6.2894,.4941,0;2.6938,1.3169,0;9.801,.5091,0;9.0526,-.7967,0;9.0453,1.8045,0;7.5457,-.8071,0;.8677,-.9978,0;.868,2.0138,0;6.0384,2.6742,0;-1.2637,-1.3098,0;-1.9469,-1.1278,0;-1.7649,-.4445,0;-.6188,1.937,0;-1.1162,1.0695,0;-1.3012,1.752,0;4.5358,.0694,0;

Duplicates CHEMBL5186039

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186039.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186039.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186039.sdf

Formula	C₁₉H₁₄N₂O₃S
MW	350.39
InChIKey	JKXXZWZJPCSTOG-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.52
logP	4.3448
PSA	100.44
MR	99.8082
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.42594
PM7_Total_Energy_ev	-3956.52542
PM7_Electronic_Energy_ev	-28135.15413
PM7_Dipole_Debye	7.05639
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.037
PM7_LUMO_Energy_ev	-1.334
PM7_COSMO_Area_square_ang	355.82
PM7_COSMO_Volue_cubic_ang	386.55
PM7_Electron_Affinity_ev	1.334
PM7_Ionization_Energy_ev	9.037
PM7_Energy_Gap_ev	7.703
PM7_Global_Hardness_ev	3.8515
PM7_Global_Softness_ev	0.2596391016487083
PM7_Chemical_Potential_ev	-5.1855
PM7_Electronigativity_ev	5.1855
PM7_Back_Donation_Energy_ev	-0.962875
PM7_Electrophilicity_ev	3.4907711605867844
OPENEYE_Name	~{N}-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-oxo-chromene-2-carboxamide
SMILES	c1ccc2c(c1)c(=O)cc(o2)C(=O)Nc3nc4cc(c(cc4s3)C)C
Canonical_SMILES	O=C(c1cc(=O)c2c(o1)cccc2)Nc1sc2c(n1)cc(c(c2)C)C
InChI	1/C19H14N2O3S/c1-10-7-13-17(8-11(10)2)25-19(20-13)21-18(23)16-9-14(22)12-5-3-4-6-15(12)24-16/h3-9H,1-2H3,(H,20,21,23)/f/h21H
InChI_3D	1S/C19H14N2O3S/c1-10-7-13-17(8-11(10)2)25-19(20-13)21-18(23)16-9-14(22)12-5-3-4-6-15(12)24-16/h3-9H,1-2H3,(H,20,21,23)
AuxInfo	1/1/N:18,19,1,2,3,4,5,6,14,8,9,7,10,15,11,16,12,17,13,20,21,22,23,24,25/F:m/rA:39nCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;d6s8;s5;d4s7;s6d10;;;s7s14;d14;s16;s8;s9;s10d13;s13s17;d15;d17;s11s16;s12s13;s1;s2;s3;s4;s5;s6;s14;s18;s18;s18;s19;s19;s19;s21;/rC:9.301,.5072,0;8.8003,-.365,0;8.7962,1.3711,0;7.7945,-.3734,0;.868,-.4978,0;.868,1.5138,0;7.7961,1.3726,0;;0,1.0058,0;1.736,-.0012,0;7.2936,.5001,0;1.736,1.0058,0;3.2858,.5023,0;6.2883,2.2411,0;7.2946,2.2394,0;5.7857,1.3685,0;4.7857,1.3684,0;-1.5143,-.8772,0;-.8675,1.5032,0;2.6938,-.3125,0;4.2858,.5024,0;7.7949,3.1053,0;4.2857,2.2344,0;6.2894,.4941,0;2.6938,1.3169,0;9.801,.5091,0;9.0526,-.7967,0;9.0453,1.8045,0;7.5457,-.8071,0;.8677,-.9978,0;.868,2.0138,0;6.0384,2.6742,0;-1.2637,-1.3098,0;-1.9469,-1.1278,0;-1.7649,-.4445,0;-.6188,1.937,0;-1.1162,1.0695,0;-1.3012,1.752,0;4.5358,.0694,0;
Duplicates	CHEMBL5186039
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186039.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186039.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186039.sdf