CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197658 (2540547)

Formula C₈H₃ClF₂N₂S₂

MW 264.7

InChIKey GSCUSQZMRWTSAR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.13

logP 3.3686

PSA 81.73

MR 56.582

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.41696

PM7_Total_Energy_ev -2945.36728

PM7_Electronic_Energy_ev -14464.42847

PM7_Dipole_Debye 3.09161

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.125

PM7_LUMO_Energy_ev -1.983

PM7_COSMO_Area_square_ang 234.63

PM7_COSMO_Volue_cubic_ang 252.81

PM7_Electron_Affinity_ev 1.983

PM7_Ionization_Energy_ev 9.125

PM7_Energy_Gap_ev 7.142

PM7_Global_Hardness_ev 3.571

PM7_Global_Softness_ev 0.2800336040324839

PM7_Chemical_Potential_ev -5.554

PM7_Electronigativity_ev 5.554

PM7_Back_Donation_Energy_ev -0.89275

PM7_Electrophilicity_ev 4.319086530383646

OPENEYE_Name (~{Z})-4-chloro-~{N}-(2,5-difluorophenyl)dithiazol-5-imine

SMILES c1cc(c(cc1F)N=c2c(nss2)Cl)F

Canonical_SMILES Fc1ccc(c(c1)/N=c/1ssnc1Cl)F

InChI 1/C8H3ClF2N2S2/c9-7-8(14-15-13-7)12-6-3-4(10)1-2-5(6)11/h1-3H

InChI_3D 1S/C8H3ClF2N2S2/c9-7-8(14-15-13-7)12-6-3-4(10)1-2-5(6)11/h1-3H/b12-8-

AuxInfo 1/0/N:1,2,3,5,6,4,7,8,15,11,12,10,9,13,14/rA:18nCCCCCCCCNNFFSSClHHH/rB:d1;;s3;s1d3;s2d4;;s7;d7;s4w8;s5;s6;s8;s9s13;s7;s1;s2;s3;/rC:4.5764,-.4903,0;4.1692,-1.4093,0;2.9902,.2126,0;2.583,-.7064,0;3.9849,.316,0;3.1704,-1.522,0;;1.0015,0,0;-.3065,.9518,0;1.5883,-.8097,0;4.39,1.2302,0;2.7652,-2.4363,0;1.3133,.9518,0;.5008,1.5426,0;-.5888,-.8082,0;5.0735,-.4365,0;4.465,-1.8124,0;2.6962,.617,0;

Duplicates CHEMBL5197658

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197658.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197658.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197658.sdf

Formula	C₈H₃ClF₂N₂S₂
MW	264.7
InChIKey	GSCUSQZMRWTSAR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.13
logP	3.3686
PSA	81.73
MR	56.582
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.41696
PM7_Total_Energy_ev	-2945.36728
PM7_Electronic_Energy_ev	-14464.42847
PM7_Dipole_Debye	3.09161
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.125
PM7_LUMO_Energy_ev	-1.983
PM7_COSMO_Area_square_ang	234.63
PM7_COSMO_Volue_cubic_ang	252.81
PM7_Electron_Affinity_ev	1.983
PM7_Ionization_Energy_ev	9.125
PM7_Energy_Gap_ev	7.142
PM7_Global_Hardness_ev	3.571
PM7_Global_Softness_ev	0.2800336040324839
PM7_Chemical_Potential_ev	-5.554
PM7_Electronigativity_ev	5.554
PM7_Back_Donation_Energy_ev	-0.89275
PM7_Electrophilicity_ev	4.319086530383646
OPENEYE_Name	(~{Z})-4-chloro-~{N}-(2,5-difluorophenyl)dithiazol-5-imine
SMILES	c1cc(c(cc1F)N=c2c(nss2)Cl)F
Canonical_SMILES	Fc1ccc(c(c1)/N=c/1ssnc1Cl)F
InChI	1/C8H3ClF2N2S2/c9-7-8(14-15-13-7)12-6-3-4(10)1-2-5(6)11/h1-3H
InChI_3D	1S/C8H3ClF2N2S2/c9-7-8(14-15-13-7)12-6-3-4(10)1-2-5(6)11/h1-3H/b12-8-
AuxInfo	1/0/N:1,2,3,5,6,4,7,8,15,11,12,10,9,13,14/rA:18nCCCCCCCCNNFFSSClHHH/rB:d1;;s3;s1d3;s2d4;;s7;d7;s4w8;s5;s6;s8;s9s13;s7;s1;s2;s3;/rC:4.5764,-.4903,0;4.1692,-1.4093,0;2.9902,.2126,0;2.583,-.7064,0;3.9849,.316,0;3.1704,-1.522,0;;1.0015,0,0;-.3065,.9518,0;1.5883,-.8097,0;4.39,1.2302,0;2.7652,-2.4363,0;1.3133,.9518,0;.5008,1.5426,0;-.5888,-.8082,0;5.0735,-.4365,0;4.465,-1.8124,0;2.6962,.617,0;
Duplicates	CHEMBL5197658
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197658.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197658.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197658.sdf