CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199491_p0 (2542463)

Formula C₁₈H₁₀F₂N₄OS₂

MW 400.42

InChIKey KRKCFDZWLZBPSQ-PKSOQXRJNA-N

Entry_Date 2023-10-01

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 6.04

logP 4.7037

PSA 120.78

MR 106.09

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.6243

PM7_Total_Energy_ev -4668.8475

PM7_Electronic_Energy_ev -30546.50534

PM7_Dipole_Debye 5.07169

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.224

PM7_LUMO_Energy_ev -1.933

PM7_COSMO_Area_square_ang 379.04

PM7_COSMO_Volue_cubic_ang 414.57

PM7_Electron_Affinity_ev 1.933

PM7_Ionization_Energy_ev 9.224

PM7_Energy_Gap_ev 7.291

PM7_Global_Hardness_ev 3.6455

PM7_Global_Softness_ev 0.274310794129749

PM7_Chemical_Potential_ev -5.5785

PM7_Electronigativity_ev 5.5785

PM7_Back_Donation_Energy_ev -0.911375

PM7_Electrophilicity_ev 4.268229632423536

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

SMILES c1cc(cc(c1)F)c2nnc(s2)N=C3NC(=O)C(=Cc4cccc(c4)F)S3

Canonical_SMILES Fc1cccc(c1)/C=C/1S/C(=N/c2nnc(s2)c2cccc(c2)F)/NC1=O

InChI 1/C18H10F2N4OS2/c19-12-5-1-3-10(7-12)8-14-15(25)21-17(26-14)22-18-24-23-16(27-18)11-4-2-6-13(20)9-11/h1-9H,(H,21,22,24,25)/f/h21H

InChI_3D 1S/C18H10F2N4OS2/c19-12-5-1-3-10(7-12)8-14-15(25)21-17(26-14)22-18-24-23-16(27-18)11-4-2-6-13(20)9-11/h1-9H,(H,21,22,24,25)/b14-8-

AuxInfo 1/1/N:2,1,4,3,6,5,8,18,7,10,9,12,11,15,16,13,17,14,25,24,22,21,19,20,23,27,26/F:m/rA:37nCCCCCCCCCCCCCCCCCCNNNNOFFSSHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;d5s7;d6s8;s9;;;s15;;s10w15;d13;d14s19;s14w17;s16s17;d16;s11;s12;s13s14;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s18;s22;/rC:2.1124,1.5971,0;-7.9636,.379,0;1.1622,1.2853,0;-7.3706,-.4262,0;2.8594,.9245,0;-7.558,1.2988,0;1.6985,-.3649,0;-5.9705,.5987,0;.9515,.3077,0;-6.3761,-.321,0;2.6563,-.0599,0;-6.5594,1.4133,0;;-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;3.3995,-.729,0;-6.156,2.3283,0;-.8125,.5908,0;-4.2966,-.1533,0;2.2156,2.0863,0;-8.4606,.3242,0;.7906,1.6198,0;-7.5723,-.8837,0;3.3345,1.0805,0;-7.8546,1.7013,0;1.5932,-.8537,0;-5.4733,.6513,0;-5.989,-1.586,0;-2.7765,-1.6068,0;

Duplicates CHEMBL5199491_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199491_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199491_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199491_p0.sdf

Formula	C₁₈H₁₀F₂N₄OS₂
MW	400.42
InChIKey	KRKCFDZWLZBPSQ-PKSOQXRJNA-N
Entry_Date	2023-10-01
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	6.04
logP	4.7037
PSA	120.78
MR	106.09
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.6243
PM7_Total_Energy_ev	-4668.8475
PM7_Electronic_Energy_ev	-30546.50534
PM7_Dipole_Debye	5.07169
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.224
PM7_LUMO_Energy_ev	-1.933
PM7_COSMO_Area_square_ang	379.04
PM7_COSMO_Volue_cubic_ang	414.57
PM7_Electron_Affinity_ev	1.933
PM7_Ionization_Energy_ev	9.224
PM7_Energy_Gap_ev	7.291
PM7_Global_Hardness_ev	3.6455
PM7_Global_Softness_ev	0.274310794129749
PM7_Chemical_Potential_ev	-5.5785
PM7_Electronigativity_ev	5.5785
PM7_Back_Donation_Energy_ev	-0.911375
PM7_Electrophilicity_ev	4.268229632423536
OPENEYE_Name	(2~{E},5~{Z})-5-[(3-fluorophenyl)methylene]-2-[[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]imino]thiazolidin-4-one
SMILES	c1cc(cc(c1)F)c2nnc(s2)N=C3NC(=O)C(=Cc4cccc(c4)F)S3
Canonical_SMILES	Fc1cccc(c1)/C=C/1S/C(=N/c2nnc(s2)c2cccc(c2)F)/NC1=O
InChI	1/C18H10F2N4OS2/c19-12-5-1-3-10(7-12)8-14-15(25)21-17(26-14)22-18-24-23-16(27-18)11-4-2-6-13(20)9-11/h1-9H,(H,21,22,24,25)/f/h21H
InChI_3D	1S/C18H10F2N4OS2/c19-12-5-1-3-10(7-12)8-14-15(25)21-17(26-14)22-18-24-23-16(27-18)11-4-2-6-13(20)9-11/h1-9H,(H,21,22,24,25)/b14-8-
AuxInfo	1/1/N:2,1,4,3,6,5,8,18,7,10,9,12,11,15,16,13,17,14,25,24,22,21,19,20,23,27,26/F:m/rA:37nCCCCCCCCCCCCCCCCCCNNNNOFFSSHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;d5s7;d6s8;s9;;;s15;;s10w15;d13;d14s19;s14w17;s16s17;d16;s11;s12;s13s14;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s18;s22;/rC:2.1124,1.5971,0;-7.9636,.379,0;1.1622,1.2853,0;-7.3706,-.4262,0;2.8594,.9245,0;-7.558,1.2988,0;1.6985,-.3649,0;-5.9705,.5987,0;.9515,.3077,0;-6.3761,-.321,0;2.6563,-.0599,0;-6.5594,1.4133,0;;-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;3.3995,-.729,0;-6.156,2.3283,0;-.8125,.5908,0;-4.2966,-.1533,0;2.2156,2.0863,0;-8.4606,.3242,0;.7906,1.6198,0;-7.5723,-.8837,0;3.3345,1.0805,0;-7.8546,1.7013,0;1.5932,-.8537,0;-5.4733,.6513,0;-5.989,-1.586,0;-2.7765,-1.6068,0;
Duplicates	CHEMBL5199491_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199491_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199491_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199491_p0.sdf