CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187207_p0 (2529103)

Formula C₁₈H₁₄N₂O₃S

MW 338.38

InChIKey MYBXUSAREHUSKG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.9

logP 2.7512

PSA 81.06

MR 96.7335

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.8988

PM7_Total_Energy_ev -3832.32432

PM7_Electronic_Energy_ev -27292.47313

PM7_Dipole_Debye 3.27305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.335

PM7_LUMO_Energy_ev -1.09

PM7_COSMO_Area_square_ang 342.2

PM7_COSMO_Volue_cubic_ang 375.38

PM7_Electron_Affinity_ev 1.09

PM7_Ionization_Energy_ev 8.335

PM7_Energy_Gap_ev 7.245

PM7_Global_Hardness_ev 3.6225

PM7_Global_Softness_ev 0.27605244996549344

PM7_Chemical_Potential_ev -4.7125

PM7_Electronigativity_ev 4.7125

PM7_Back_Donation_Energy_ev -0.905625

PM7_Electrophilicity_ev 3.065238957902001

OPENEYE_Name (2~{Z})-8-methoxy-2-[(4-methoxyphenyl)methylene]imidazo[2,1-b][1,3]benzothiazol-1-one

SMILES c1cc(c2c(c1)SC3=NC(=Cc4ccc(cc4)OC)C(=O)N23)OC

Canonical_SMILES COc1ccc(cc1)/C=C/1N=c2n(C1=O)c1c(s2)cccc1OC

InChI 1/C18H14N2O3S/c1-22-12-8-6-11(7-9-12)10-13-17(21)20-16-14(23-2)4-3-5-15(16)24-18(20)19-13/h3-10H,1-2H3

InChI_3D 1S/C18H14N2O3S/c1-22-12-8-6-11(7-9-12)10-13-17(21)20-16-14(23-2)4-3-5-15(16)24-18(20)19-13/h3-10H,1-2H3/b13-10-

AuxInfo 1/0/N:17,18,1,4,7,2,3,5,6,16,8,10,13,11,12,9,14,15,19,20,21,22,23,24/E:(6,7)(8,9)/rA:38nCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;;s5d6;s4d9;d7s9;;s13;;s8w13;;;s13d15;s9s14s15;d14;s10s17;s11s18;s12s15;s1;s2;s3;s4;s5;s6;s7;s16;s17;s17;s17;s18;s18;s18;/rC:;6.7644,2.5961,0;6.0657,1.008,0;.0051,1.0055,0;7.6845,2.1912,0;6.9857,.6032,0;.8635,-.5043,0;5.9597,2.0024,0;1.7426,.9967,0;7.7998,1.1927,0;.8736,1.5067,0;1.7415,-.0079,0;4.2379,1.8138,0;3.2838,2.1191,0;3.2908,.4981,0;5.0443,2.4051,0;8.824,-.2041,0;.0131,3.0099,0;4.2422,.8118,0;2.6984,1.3061,0;2.9706,3.0688,0;8.7151,.79,0;.8773,2.5067,0;2.6967,-.3194,0;-.4343,-.2478,0;6.7092,3.093,0;5.662,.7129,0;-.4273,1.2566,0;8.0868,2.4881,0;7.0387,.106,0;.86,-1.0043,0;4.9899,2.9021,0;8.327,-.2585,0;9.321,-.1496,0;8.8784,-.7011,0;-.2385,2.5778,0;-.419,3.2614,0;.2647,3.442,0;

Duplicates CHEMBL5187207_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187207_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187207_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187207_p0.sdf

Formula	C₁₈H₁₄N₂O₃S
MW	338.38
InChIKey	MYBXUSAREHUSKG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.9
logP	2.7512
PSA	81.06
MR	96.7335
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.8988
PM7_Total_Energy_ev	-3832.32432
PM7_Electronic_Energy_ev	-27292.47313
PM7_Dipole_Debye	3.27305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.335
PM7_LUMO_Energy_ev	-1.09
PM7_COSMO_Area_square_ang	342.2
PM7_COSMO_Volue_cubic_ang	375.38
PM7_Electron_Affinity_ev	1.09
PM7_Ionization_Energy_ev	8.335
PM7_Energy_Gap_ev	7.245
PM7_Global_Hardness_ev	3.6225
PM7_Global_Softness_ev	0.27605244996549344
PM7_Chemical_Potential_ev	-4.7125
PM7_Electronigativity_ev	4.7125
PM7_Back_Donation_Energy_ev	-0.905625
PM7_Electrophilicity_ev	3.065238957902001
OPENEYE_Name	(2~{Z})-8-methoxy-2-[(4-methoxyphenyl)methylene]imidazo[2,1-b][1,3]benzothiazol-1-one
SMILES	c1cc(c2c(c1)SC3=NC(=Cc4ccc(cc4)OC)C(=O)N23)OC
Canonical_SMILES	COc1ccc(cc1)/C=C/1N=c2n(C1=O)c1c(s2)cccc1OC
InChI	1/C18H14N2O3S/c1-22-12-8-6-11(7-9-12)10-13-17(21)20-16-14(23-2)4-3-5-15(16)24-18(20)19-13/h3-10H,1-2H3
InChI_3D	1S/C18H14N2O3S/c1-22-12-8-6-11(7-9-12)10-13-17(21)20-16-14(23-2)4-3-5-15(16)24-18(20)19-13/h3-10H,1-2H3/b13-10-
AuxInfo	1/0/N:17,18,1,4,7,2,3,5,6,16,8,10,13,11,12,9,14,15,19,20,21,22,23,24/E:(6,7)(8,9)/rA:38nCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;;s5d6;s4d9;d7s9;;s13;;s8w13;;;s13d15;s9s14s15;d14;s10s17;s11s18;s12s15;s1;s2;s3;s4;s5;s6;s7;s16;s17;s17;s17;s18;s18;s18;/rC:;6.7644,2.5961,0;6.0657,1.008,0;.0051,1.0055,0;7.6845,2.1912,0;6.9857,.6032,0;.8635,-.5043,0;5.9597,2.0024,0;1.7426,.9967,0;7.7998,1.1927,0;.8736,1.5067,0;1.7415,-.0079,0;4.2379,1.8138,0;3.2838,2.1191,0;3.2908,.4981,0;5.0443,2.4051,0;8.824,-.2041,0;.0131,3.0099,0;4.2422,.8118,0;2.6984,1.3061,0;2.9706,3.0688,0;8.7151,.79,0;.8773,2.5067,0;2.6967,-.3194,0;-.4343,-.2478,0;6.7092,3.093,0;5.662,.7129,0;-.4273,1.2566,0;8.0868,2.4881,0;7.0387,.106,0;.86,-1.0043,0;4.9899,2.9021,0;8.327,-.2585,0;9.321,-.1496,0;8.8784,-.7011,0;-.2385,2.5778,0;-.419,3.2614,0;.2647,3.442,0;
Duplicates	CHEMBL5187207_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187207_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187207_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187207_p0.sdf