CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187081_p0 (2528966)

Formula C₁₇H₁₂N₂OS

MW 292.35

InChIKey QPAAIBYDTOOQOY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 36

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 4.48

logP 3.0424

PSA 62.6

MR 88.7155

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.4014

PM7_Total_Energy_ev -3092.79487

PM7_Electronic_Energy_ev -21397.71466

PM7_Dipole_Debye 2.21216

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.558

PM7_LUMO_Energy_ev -1.321

PM7_COSMO_Area_square_ang 300.22

PM7_COSMO_Volue_cubic_ang 330.35

PM7_Electron_Affinity_ev 1.321

PM7_Ionization_Energy_ev 8.558

PM7_Energy_Gap_ev 7.237

PM7_Global_Hardness_ev 3.6185

PM7_Global_Softness_ev 0.2763576067431256

PM7_Chemical_Potential_ev -4.9395

PM7_Electronigativity_ev 4.9395

PM7_Back_Donation_Energy_ev -0.904625

PM7_Electrophilicity_ev 3.371377677214315

OPENEYE_Name (2~{Z})-2-benzylidene-8-methyl-imidazo[2,1-b][1,3]benzothiazol-1-one

SMILES c1ccc(cc1)C=C2C(=O)N3c4c(cccc4SC3=N2)C

Canonical_SMILES O=C1/C(=C/c2ccccc2)/N=c2n1c1c(C)cccc1s2

InChI 1/C17H12N2OS/c1-11-6-5-9-14-15(11)19-16(20)13(18-17(19)21-14)10-12-7-3-2-4-8-12/h2-10H,1H3

InChI_3D 1S/C17H12N2OS/c1-11-6-5-9-14-15(11)19-16(20)13(18-17(19)21-14)10-12-7-3-2-4-8-12/h2-10H,1H3/b13-10-

AuxInfo 1/0/N:17,1,2,3,4,7,5,6,8,16,10,9,13,12,11,14,15,18,19,20,21/E:(3,4)(7,8)/rA:33nCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7;d10;d8s11;;s13;;s9w13;s10;s13d15;s11s14s15;d14;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s17;s17;/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;.0051,1.0055,0;.8635,-.5043,0;5.9597,2.0024,0;.8736,1.5067,0;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;.8773,2.5067,0;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;-.4343,-.2478,0;5.6726,.707,0;6.7208,3.0891,0;-.4273,1.2566,0;.86,-1.0043,0;4.9899,2.9021,0;.3773,2.5085,0;1.3773,2.5049,0;.8791,3.0067,0;

Duplicates CHEMBL5187081_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187081_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187081_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187081_p0.sdf

Formula	C₁₇H₁₂N₂OS
MW	292.35
InChIKey	QPAAIBYDTOOQOY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	36
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	4.48
logP	3.0424
PSA	62.6
MR	88.7155
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.4014
PM7_Total_Energy_ev	-3092.79487
PM7_Electronic_Energy_ev	-21397.71466
PM7_Dipole_Debye	2.21216
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.558
PM7_LUMO_Energy_ev	-1.321
PM7_COSMO_Area_square_ang	300.22
PM7_COSMO_Volue_cubic_ang	330.35
PM7_Electron_Affinity_ev	1.321
PM7_Ionization_Energy_ev	8.558
PM7_Energy_Gap_ev	7.237
PM7_Global_Hardness_ev	3.6185
PM7_Global_Softness_ev	0.2763576067431256
PM7_Chemical_Potential_ev	-4.9395
PM7_Electronigativity_ev	4.9395
PM7_Back_Donation_Energy_ev	-0.904625
PM7_Electrophilicity_ev	3.371377677214315
OPENEYE_Name	(2~{Z})-2-benzylidene-8-methyl-imidazo[2,1-b][1,3]benzothiazol-1-one
SMILES	c1ccc(cc1)C=C2C(=O)N3c4c(cccc4SC3=N2)C
Canonical_SMILES	O=C1/C(=C/c2ccccc2)/N=c2n1c1c(C)cccc1s2
InChI	1/C17H12N2OS/c1-11-6-5-9-14-15(11)19-16(20)13(18-17(19)21-14)10-12-7-3-2-4-8-12/h2-10H,1H3
InChI_3D	1S/C17H12N2OS/c1-11-6-5-9-14-15(11)19-16(20)13(18-17(19)21-14)10-12-7-3-2-4-8-12/h2-10H,1H3/b13-10-
AuxInfo	1/0/N:17,1,2,3,4,7,5,6,8,16,10,9,13,12,11,14,15,18,19,20,21/E:(3,4)(7,8)/rA:33nCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7;d10;d8s11;;s13;;s9w13;s10;s13d15;s11s14s15;d14;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s17;s17;/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;.0051,1.0055,0;.8635,-.5043,0;5.9597,2.0024,0;.8736,1.5067,0;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;.8773,2.5067,0;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;-.4343,-.2478,0;5.6726,.707,0;6.7208,3.0891,0;-.4273,1.2566,0;.86,-1.0043,0;4.9899,2.9021,0;.3773,2.5085,0;1.3773,2.5049,0;.8791,3.0067,0;
Duplicates	CHEMBL5187081_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187081_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187081_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187081_p0.sdf