CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192551_p0 (2534951)

Formula C₁₈H₁₀ClFN₄OS₂

MW 416.88

InChIKey OUDGAOWBOOEYAV-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 40

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 1

XLogP3 0

XLogP 6.52

logP 5.218

PSA 120.78

MR 111.142

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.656

PM7_Total_Energy_ev -4470.23381

PM7_Electronic_Energy_ev -30533.04725

PM7_Dipole_Debye 3.12565

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.196

PM7_LUMO_Energy_ev -1.791

PM7_COSMO_Area_square_ang 387.36

PM7_COSMO_Volue_cubic_ang 429.51

PM7_Electron_Affinity_ev 1.791

PM7_Ionization_Energy_ev 9.196

PM7_Energy_Gap_ev 7.405

PM7_Global_Hardness_ev 3.7025

PM7_Global_Softness_ev 0.2700877785280216

PM7_Chemical_Potential_ev -5.4935

PM7_Electronigativity_ev 5.4935

PM7_Back_Donation_Energy_ev -0.925625

PM7_Electrophilicity_ev 4.075427717758272

OPENEYE_Name (2~{E},5~{Z})-2-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]imino]-5-[(3-fluorophenyl)methylene]thiazolidin-4-one

SMILES c1ccc(c(c1)c2nnc(s2)N=C3NC(=O)C(=Cc4cccc(c4)F)S3)Cl

Canonical_SMILES Fc1cccc(c1)/C=C/1S/C(=N/c2nnc(s2)c2ccccc2Cl)/NC1=O

InChI 1/C18H10ClFN4OS2/c19-13-7-2-1-6-12(13)16-23-24-18(27-16)22-17-21-15(25)14(26-17)9-10-4-3-5-11(20)8-10/h1-9H,(H,21,22,24,25)/f/h21H

InChI_3D 1S/C18H10ClFN4OS2/c19-13-7-2-1-6-12(13)16-23-24-18(27-16)22-17-21-15(25)14(26-17)9-10-4-3-5-11(20)8-10/h1-9H,(H,21,22,24,25)/b14-9-

AuxInfo 1/1/N:1,2,3,5,6,4,7,8,18,10,11,9,12,15,16,13,17,14,27,24,22,21,19,20,23,26,25/F:m/rA:37nCCCCCCCCCCCCCCCCCCNNNNOFSSClHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d4;s5d8;d6s8;d7s9;s9;;;s15;;s10w15;d13;d14s19;s14w17;s16s17;d16;s11;s13s14;s15s17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s18;s22;/rC:2.1105,1.599,0;2.8566,.9331,0;-7.9636,.379,0;1.159,1.2912,0;-7.3706,-.4262,0;-7.558,1.2988,0;2.6491,-.0504,0;-5.9705,.5987,0;.9515,.3077,0;-6.3761,-.321,0;-6.5594,1.4133,0;1.6955,-.3681,0;;-1.6198,0,0;-4.7923,-1.0221,0;-4.1238,-1.7659,0;-3.3139,-.3608,0;-5.7866,-1.1288,0;-.3118,-.9518,0;-1.3133,-.9518,0;-2.571,.3086,0;-3.2097,-1.357,0;-4.3313,-2.7441,0;-6.156,2.3283,0;-.8125,.5908,0;-4.2966,-.1533,0;1.4891,-1.3466,0;2.2137,2.0882,0;3.3317,1.0891,0;-8.4606,.3242,0;.7874,1.6258,0;-7.5723,-.8837,0;-7.8546,1.7013,0;3.0222,-.3833,0;-5.4733,.6513,0;-5.989,-1.586,0;-2.7765,-1.6068,0;

Duplicates CHEMBL5192551_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192551_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192551_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192551_p0.sdf

Formula	C₁₈H₁₀ClFN₄OS₂
MW	416.88
InChIKey	OUDGAOWBOOEYAV-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	40
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	1
XLogP3	0
XLogP	6.52
logP	5.218
PSA	120.78
MR	111.142
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.656
PM7_Total_Energy_ev	-4470.23381
PM7_Electronic_Energy_ev	-30533.04725
PM7_Dipole_Debye	3.12565
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.196
PM7_LUMO_Energy_ev	-1.791
PM7_COSMO_Area_square_ang	387.36
PM7_COSMO_Volue_cubic_ang	429.51
PM7_Electron_Affinity_ev	1.791
PM7_Ionization_Energy_ev	9.196
PM7_Energy_Gap_ev	7.405
PM7_Global_Hardness_ev	3.7025
PM7_Global_Softness_ev	0.2700877785280216
PM7_Chemical_Potential_ev	-5.4935
PM7_Electronigativity_ev	5.4935
PM7_Back_Donation_Energy_ev	-0.925625
PM7_Electrophilicity_ev	4.075427717758272
OPENEYE_Name	(2~{E},5~{Z})-2-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]imino]-5-[(3-fluorophenyl)methylene]thiazolidin-4-one
SMILES	c1ccc(c(c1)c2nnc(s2)N=C3NC(=O)C(=Cc4cccc(c4)F)S3)Cl
Canonical_SMILES	Fc1cccc(c1)/C=C/1S/C(=N/c2nnc(s2)c2ccccc2Cl)/NC1=O
InChI	1/C18H10ClFN4OS2/c19-13-7-2-1-6-12(13)16-23-24-18(27-16)22-17-21-15(25)14(26-17)9-10-4-3-5-11(20)8-10/h1-9H,(H,21,22,24,25)/f/h21H
InChI_3D	1S/C18H10ClFN4OS2/c19-13-7-2-1-6-12(13)16-23-24-18(27-16)22-17-21-15(25)14(26-17)9-10-4-3-5-11(20)8-10/h1-9H,(H,21,22,24,25)/b14-9-
AuxInfo	1/1/N:1,2,3,5,6,4,7,8,18,10,11,9,12,15,16,13,17,14,27,24,22,21,19,20,23,26,25/F:m/rA:37nCCCCCCCCCCCCCCCCCCNNNNOFSSClHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d4;s5d8;d6s8;d7s9;s9;;;s15;;s10w15;d13;d14s19;s14w17;s16s17;d16;s11;s13s14;s15s17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s18;s22;/rC:2.1105,1.599,0;2.8566,.9331,0;-7.9636,.379,0;1.159,1.2912,0;-7.3706,-.4262,0;-7.558,1.2988,0;2.6491,-.0504,0;-5.9705,.5987,0;.9515,.3077,0;-6.3761,-.321,0;-6.5594,1.4133,0;1.6955,-.3681,0;;-1.6198,0,0;-4.7923,-1.0221,0;-4.1238,-1.7659,0;-3.3139,-.3608,0;-5.7866,-1.1288,0;-.3118,-.9518,0;-1.3133,-.9518,0;-2.571,.3086,0;-3.2097,-1.357,0;-4.3313,-2.7441,0;-6.156,2.3283,0;-.8125,.5908,0;-4.2966,-.1533,0;1.4891,-1.3466,0;2.2137,2.0882,0;3.3317,1.0891,0;-8.4606,.3242,0;.7874,1.6258,0;-7.5723,-.8837,0;-7.8546,1.7013,0;3.0222,-.3833,0;-5.4733,.6513,0;-5.989,-1.586,0;-2.7765,-1.6068,0;
Duplicates	CHEMBL5192551_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192551_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192551_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192551_p0.sdf