CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194079 (107416)

Formula C₁₃H₈Cl₂N₄S₂

MW 355.26

InChIKey BQNXBSYSQXSXPT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.65

logP 4.5942

PSA 105.1

MR 87.163

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.96498

PM7_Total_Energy_ev -3335.05819

PM7_Electronic_Energy_ev -21182.32163

PM7_Dipole_Debye 3.62968

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.984

PM7_LUMO_Energy_ev -1.717

PM7_COSMO_Area_square_ang 328.33

PM7_COSMO_Volue_cubic_ang 363.31

PM7_Electron_Affinity_ev 1.717

PM7_Ionization_Energy_ev 8.984

PM7_Energy_Gap_ev 7.267

PM7_Global_Hardness_ev 3.6335

PM7_Global_Softness_ev 0.27521673317737716

PM7_Chemical_Potential_ev -5.3505

PM7_Electronigativity_ev 5.3505

PM7_Back_Donation_Energy_ev -0.908375

PM7_Electrophilicity_ev 3.9394317118480804

OPENEYE_Name 2-[(2,6-dichlorophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole

SMILES c1cc(c(c(c1)Cl)CSc2nnc(s2)c3cnccn3)Cl

Canonical_SMILES Clc1cccc(c1CSc1nnc(s1)c1cnccn1)Cl

InChI 1/C13H8Cl2N4S2/c14-9-2-1-3-10(15)8(9)7-20-13-19-18-12(21-13)11-6-16-4-5-17-11/h1-6H,7H2

InChI_3D 1S/C13H8Cl2N4S2/c14-9-2-1-3-10(15)8(9)7-20-13-19-18-12(21-13)11-6-16-4-5-17-11/h1-6H,7H2

AuxInfo 1/0/N:1,2,3,4,5,6,13,7,8,9,10,11,12,20,21,14,15,16,17,19,18/E:(2,3)(9,10)(14,15)/rA:29nCCCCCCCCCCCCCNNNNSSClClHHHHHHHH/rB:d1;s1;;d4;;;s2d7;d3s7;s6;s10;;s7;s4d6;s5d10;d11;d12s16;s11s12;s12s13;s8;s9;s1;s2;s3;s4;s5;s6;s13;s13;/rC:7.532,4.9744,0;6.537,5.0741,0;7.9426,4.0568,0;;0,1.0051,0;1.7348,0,0;6.3589,3.3482,0;5.9483,4.2657,0;7.3581,3.2391,0;1.7348,1.0051,0;2.6023,1.5026,0;4.1872,1.837,0;5.7702,2.5398,0;.8674,-.4976,0;.8674,1.5126,0;2.7108,2.4983,0;3.6908,2.705,0;3.5192,1.0923,0;5.1816,1.7314,0;4.9538,4.3698,0;7.7665,2.3263,0;7.8245,5.3798,0;6.3327,5.5305,0;8.4401,4.007,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1675,-.2506,0;6.1744,2.2455,0;5.366,2.8341,0;

Duplicates ChEBI194079

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194079.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194079.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194079.sdf

Formula	C₁₃H₈Cl₂N₄S₂
MW	355.26
InChIKey	BQNXBSYSQXSXPT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.65
logP	4.5942
PSA	105.1
MR	87.163
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.96498
PM7_Total_Energy_ev	-3335.05819
PM7_Electronic_Energy_ev	-21182.32163
PM7_Dipole_Debye	3.62968
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.984
PM7_LUMO_Energy_ev	-1.717
PM7_COSMO_Area_square_ang	328.33
PM7_COSMO_Volue_cubic_ang	363.31
PM7_Electron_Affinity_ev	1.717
PM7_Ionization_Energy_ev	8.984
PM7_Energy_Gap_ev	7.267
PM7_Global_Hardness_ev	3.6335
PM7_Global_Softness_ev	0.27521673317737716
PM7_Chemical_Potential_ev	-5.3505
PM7_Electronigativity_ev	5.3505
PM7_Back_Donation_Energy_ev	-0.908375
PM7_Electrophilicity_ev	3.9394317118480804
OPENEYE_Name	2-[(2,6-dichlorophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole
SMILES	c1cc(c(c(c1)Cl)CSc2nnc(s2)c3cnccn3)Cl
Canonical_SMILES	Clc1cccc(c1CSc1nnc(s1)c1cnccn1)Cl
InChI	1/C13H8Cl2N4S2/c14-9-2-1-3-10(15)8(9)7-20-13-19-18-12(21-13)11-6-16-4-5-17-11/h1-6H,7H2
InChI_3D	1S/C13H8Cl2N4S2/c14-9-2-1-3-10(15)8(9)7-20-13-19-18-12(21-13)11-6-16-4-5-17-11/h1-6H,7H2
AuxInfo	1/0/N:1,2,3,4,5,6,13,7,8,9,10,11,12,20,21,14,15,16,17,19,18/E:(2,3)(9,10)(14,15)/rA:29nCCCCCCCCCCCCCNNNNSSClClHHHHHHHH/rB:d1;s1;;d4;;;s2d7;d3s7;s6;s10;;s7;s4d6;s5d10;d11;d12s16;s11s12;s12s13;s8;s9;s1;s2;s3;s4;s5;s6;s13;s13;/rC:7.532,4.9744,0;6.537,5.0741,0;7.9426,4.0568,0;;0,1.0051,0;1.7348,0,0;6.3589,3.3482,0;5.9483,4.2657,0;7.3581,3.2391,0;1.7348,1.0051,0;2.6023,1.5026,0;4.1872,1.837,0;5.7702,2.5398,0;.8674,-.4976,0;.8674,1.5126,0;2.7108,2.4983,0;3.6908,2.705,0;3.5192,1.0923,0;5.1816,1.7314,0;4.9538,4.3698,0;7.7665,2.3263,0;7.8245,5.3798,0;6.3327,5.5305,0;8.4401,4.007,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1675,-.2506,0;6.1744,2.2455,0;5.366,2.8341,0;
Duplicates	ChEBI194079
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194079.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194079.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194079.sdf