CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190469_p0 (2532697)

Formula C₁₆H₉BrN₂OS

MW 357.22

InChIKey GZJYPVYOWLGHFX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 33

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.98

logP 3.4965

PSA 62.6

MR 91.4495

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.73918

PM7_Total_Energy_ev -3151.60361

PM7_Electronic_Energy_ev -20885.22982

PM7_Dipole_Debye 0.24983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.757

PM7_LUMO_Energy_ev -1.487

PM7_COSMO_Area_square_ang 311.65

PM7_COSMO_Volue_cubic_ang 340.08

PM7_Electron_Affinity_ev 1.487

PM7_Ionization_Energy_ev 8.757

PM7_Energy_Gap_ev 7.27

PM7_Global_Hardness_ev 3.635

PM7_Global_Softness_ev 0.2751031636863824

PM7_Chemical_Potential_ev -5.122

PM7_Electronigativity_ev 5.122

PM7_Back_Donation_Energy_ev -0.90875

PM7_Electrophilicity_ev 3.6086497936726274

OPENEYE_Name (2~{Z})-2-benzylidene-6-bromo-imidazo[2,1-b][1,3]benzothiazol-1-one

SMILES c1ccc(cc1)C=C2C(=O)N3c4ccc(cc4SC3=N2)Br

Canonical_SMILES Brc1ccc2c(c1)sc1=N/C(=Cc3ccccc3)/C(=O)n21

InChI 1/C16H9BrN2OS/c17-11-6-7-13-14(9-11)21-16-18-12(15(20)19(13)16)8-10-4-2-1-3-5-10/h1-9H

InChI_3D 1S/C16H9BrN2OS/c17-11-6-7-13-14(9-11)21-16-18-12(15(20)19(13)16)8-10-4-2-1-3-5-10/h1-9H/b12-8-

AuxInfo 1/0/N:1,2,3,4,5,7,6,16,8,9,12,13,10,11,14,15,21,17,18,19,20/E:(2,3)(4,5)/rA:30nCCCCCCCCCCCCCCCCNNOSBrHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;;s13;;s9w13;s13d15;s10s14s15;d14;s11s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;/rC:7.7998,1.1927,0;6.9951,.5991,0;7.6938,2.1871,0;6.075,1.0039,0;6.7737,2.592,0;.8736,1.5067,0;.0051,1.0055,0;.8635,-.5043,0;5.9597,2.0024,0;1.7426,.9967,0;1.7415,-.0079,0;;4.2379,1.8138,0;3.2838,2.1191,0;3.2908,.4981,0;5.0443,2.4051,0;4.2422,.8118,0;2.6984,1.3061,0;2.9706,3.0688,0;2.6967,-.3194,0;-.8685,-.4956,0;8.2575,.9914,0;7.0502,.1021,0;8.0975,2.4822,0;5.6726,.707,0;6.7208,3.0891,0;.8754,2.0067,0;-.4273,1.2566,0;.86,-1.0043,0;4.9899,2.9021,0;

Duplicates CHEMBL5190469_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190469_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190469_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190469_p0.sdf

Formula	C₁₆H₉BrN₂OS
MW	357.22
InChIKey	GZJYPVYOWLGHFX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	33
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.98
logP	3.4965
PSA	62.6
MR	91.4495
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.73918
PM7_Total_Energy_ev	-3151.60361
PM7_Electronic_Energy_ev	-20885.22982
PM7_Dipole_Debye	0.24983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.757
PM7_LUMO_Energy_ev	-1.487
PM7_COSMO_Area_square_ang	311.65
PM7_COSMO_Volue_cubic_ang	340.08
PM7_Electron_Affinity_ev	1.487
PM7_Ionization_Energy_ev	8.757
PM7_Energy_Gap_ev	7.27
PM7_Global_Hardness_ev	3.635
PM7_Global_Softness_ev	0.2751031636863824
PM7_Chemical_Potential_ev	-5.122
PM7_Electronigativity_ev	5.122
PM7_Back_Donation_Energy_ev	-0.90875
PM7_Electrophilicity_ev	3.6086497936726274
OPENEYE_Name	(2~{Z})-2-benzylidene-6-bromo-imidazo[2,1-b][1,3]benzothiazol-1-one
SMILES	c1ccc(cc1)C=C2C(=O)N3c4ccc(cc4SC3=N2)Br
Canonical_SMILES	Brc1ccc2c(c1)sc1=N/C(=Cc3ccccc3)/C(=O)n21
InChI	1/C16H9BrN2OS/c17-11-6-7-13-14(9-11)21-16-18-12(15(20)19(13)16)8-10-4-2-1-3-5-10/h1-9H
InChI_3D	1S/C16H9BrN2OS/c17-11-6-7-13-14(9-11)21-16-18-12(15(20)19(13)16)8-10-4-2-1-3-5-10/h1-9H/b12-8-
AuxInfo	1/0/N:1,2,3,4,5,7,6,16,8,9,12,13,10,11,14,15,21,17,18,19,20/E:(2,3)(4,5)/rA:30nCCCCCCCCCCCCCCCCNNOSBrHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;;s13;;s9w13;s13d15;s10s14s15;d14;s11s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;/rC:7.7998,1.1927,0;6.9951,.5991,0;7.6938,2.1871,0;6.075,1.0039,0;6.7737,2.592,0;.8736,1.5067,0;.0051,1.0055,0;.8635,-.5043,0;5.9597,2.0024,0;1.7426,.9967,0;1.7415,-.0079,0;;4.2379,1.8138,0;3.2838,2.1191,0;3.2908,.4981,0;5.0443,2.4051,0;4.2422,.8118,0;2.6984,1.3061,0;2.9706,3.0688,0;2.6967,-.3194,0;-.8685,-.4956,0;8.2575,.9914,0;7.0502,.1021,0;8.0975,2.4822,0;5.6726,.707,0;6.7208,3.0891,0;.8754,2.0067,0;-.4273,1.2566,0;.86,-1.0043,0;4.9899,2.9021,0;
Duplicates	CHEMBL5190469_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190469_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190469_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190469_p0.sdf