CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199016_p0 (2541963)

Formula C₁₆H₁₀N₂OS

MW 278.33

InChIKey LSHKBXFYNFURKZ-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 20

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 4.19

logP 2.734

PSA 62.6

MR 83.7495

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.06923

PM7_Total_Energy_ev -2942.70328

PM7_Electronic_Energy_ev -19381.4854

PM7_Dipole_Debye 2.07338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.624

PM7_LUMO_Energy_ev -1.363

PM7_COSMO_Area_square_ang 287.22

PM7_COSMO_Volue_cubic_ang 310.55

PM7_Electron_Affinity_ev 1.363

PM7_Ionization_Energy_ev 8.624

PM7_Energy_Gap_ev 7.261

PM7_Global_Hardness_ev 3.6305

PM7_Global_Softness_ev 0.27544415369783776

PM7_Chemical_Potential_ev -4.9935

PM7_Electronigativity_ev 4.9935

PM7_Back_Donation_Energy_ev -0.907625

PM7_Electrophilicity_ev 3.4341058049855393

OPENEYE_Name (2~{Z})-2-benzylideneimidazo[2,1-b][1,3]benzothiazol-1-one

SMILES c1ccc(cc1)C=C2C(=O)N3c4ccccc4SC3=N2

Canonical_SMILES O=C1/C(=C/c2ccccc2)/N=c2n1c1ccccc1s2

InChI 1/C16H10N2OS/c19-15-12(10-11-6-2-1-3-7-11)17-16-18(15)13-8-4-5-9-14(13)20-16/h1-10H

InChI_3D 1S/C16H10N2OS/c19-15-12(10-11-6-2-1-3-7-11)17-16-18(15)13-8-4-5-9-14(13)20-16/h1-10H/b12-10-

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,16,10,13,11,12,14,15,17,18,19,20/E:(2,3)(6,7)/rA:30nCCCCCCCCCCCCCCCCNNOSHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s13;;s10w13;s13d15;s11s14s15;d14;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;/rC:7.7998,1.1927,0;6.9951,.5991,0;7.6938,2.1871,0;.0051,1.0055,0;;6.075,1.0039,0;6.7737,2.592,0;.8736,1.5067,0;.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;8.2575,.9914,0;7.0502,.1021,0;8.0975,2.4822,0;-.4273,1.2566,0;-.4343,-.2478,0;5.6726,.707,0;6.7208,3.0891,0;.8754,2.0067,0;.86,-1.0043,0;4.9899,2.9021,0;

Duplicates CHEMBL5199016_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199016_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199016_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199016_p0.sdf

Formula	C₁₆H₁₀N₂OS
MW	278.33
InChIKey	LSHKBXFYNFURKZ-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	20
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	4.19
logP	2.734
PSA	62.6
MR	83.7495
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.06923
PM7_Total_Energy_ev	-2942.70328
PM7_Electronic_Energy_ev	-19381.4854
PM7_Dipole_Debye	2.07338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.624
PM7_LUMO_Energy_ev	-1.363
PM7_COSMO_Area_square_ang	287.22
PM7_COSMO_Volue_cubic_ang	310.55
PM7_Electron_Affinity_ev	1.363
PM7_Ionization_Energy_ev	8.624
PM7_Energy_Gap_ev	7.261
PM7_Global_Hardness_ev	3.6305
PM7_Global_Softness_ev	0.27544415369783776
PM7_Chemical_Potential_ev	-4.9935
PM7_Electronigativity_ev	4.9935
PM7_Back_Donation_Energy_ev	-0.907625
PM7_Electrophilicity_ev	3.4341058049855393
OPENEYE_Name	(2~{Z})-2-benzylideneimidazo[2,1-b][1,3]benzothiazol-1-one
SMILES	c1ccc(cc1)C=C2C(=O)N3c4ccccc4SC3=N2
Canonical_SMILES	O=C1/C(=C/c2ccccc2)/N=c2n1c1ccccc1s2
InChI	1/C16H10N2OS/c19-15-12(10-11-6-2-1-3-7-11)17-16-18(15)13-8-4-5-9-14(13)20-16/h1-10H
InChI_3D	1S/C16H10N2OS/c19-15-12(10-11-6-2-1-3-7-11)17-16-18(15)13-8-4-5-9-14(13)20-16/h1-10H/b12-10-
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,16,10,13,11,12,14,15,17,18,19,20/E:(2,3)(6,7)/rA:30nCCCCCCCCCCCCCCCCNNOSHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s13;;s10w13;s13d15;s11s14s15;d14;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;/rC:7.7998,1.1927,0;6.9951,.5991,0;7.6938,2.1871,0;.0051,1.0055,0;;6.075,1.0039,0;6.7737,2.592,0;.8736,1.5067,0;.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;8.2575,.9914,0;7.0502,.1021,0;8.0975,2.4822,0;-.4273,1.2566,0;-.4343,-.2478,0;5.6726,.707,0;6.7208,3.0891,0;.8754,2.0067,0;.86,-1.0043,0;4.9899,2.9021,0;
Duplicates	CHEMBL5199016_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199016_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199016_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199016_p0.sdf