CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199984 (2542979)

Formula C₈H₄Cl₂N₂S₂

MW 263.16

InChIKey RAQLBXCBWBKBRH-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 14

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 4.48

logP 3.7438

PSA 81.73

MR 61.676

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.76918

PM7_Total_Energy_ev -2294.6507

PM7_Electronic_Energy_ev -12257.31069

PM7_Dipole_Debye 4.11773

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.043

PM7_LUMO_Energy_ev -1.863

PM7_COSMO_Area_square_ang 235.64

PM7_COSMO_Volue_cubic_ang 259.83

PM7_Electron_Affinity_ev 1.863

PM7_Ionization_Energy_ev 9.043

PM7_Energy_Gap_ev 7.18

PM7_Global_Hardness_ev 3.59

PM7_Global_Softness_ev 0.2785515320334262

PM7_Chemical_Potential_ev -5.453

PM7_Electronigativity_ev 5.453

PM7_Back_Donation_Energy_ev -0.8975

PM7_Electrophilicity_ev 4.1413940111420615

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

SMILES c1ccc(c(c1)N=c2c(nss2)Cl)Cl

Canonical_SMILES Clc1ccccc1/N=c/1ssnc1Cl

InChI 1/C8H4Cl2N2S2/c9-5-3-1-2-4-6(5)11-8-7(10)12-14-13-8/h1-4H

InChI_3D 1S/C8H4Cl2N2S2/c9-5-3-1-2-4-6(5)11-8-7(10)12-14-13-8/h1-4H/b11-8-

AuxInfo 1/0/N:2,1,4,3,6,5,7,8,13,14,10,9,11,12/rA:18nCCCCCCCCNNSSClClHHHH/rB:d1;s1;s2;d3;d4s5;;s7;d7;s5w8;s8;s9s11;s6;s7;s1;s2;s3;s4;/rC:3.9849,.316,0;4.5764,-.4903,0;2.9902,.2126,0;4.1692,-1.4093,0;2.583,-.7064,0;3.1704,-1.522,0;;1.0015,0,0;-.3065,.9518,0;1.5883,-.8097,0;1.3133,.9518,0;.5008,1.5426,0;2.7652,-2.4363,0;-.5888,-.8082,0;4.1874,.7731,0;5.0735,-.4365,0;2.6962,.617,0;4.465,-1.8124,0;

Duplicates CHEMBL5199984

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199984.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199984.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199984.sdf

Formula	C₈H₄Cl₂N₂S₂
MW	263.16
InChIKey	RAQLBXCBWBKBRH-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	14
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	4.48
logP	3.7438
PSA	81.73
MR	61.676
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.76918
PM7_Total_Energy_ev	-2294.6507
PM7_Electronic_Energy_ev	-12257.31069
PM7_Dipole_Debye	4.11773
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.043
PM7_LUMO_Energy_ev	-1.863
PM7_COSMO_Area_square_ang	235.64
PM7_COSMO_Volue_cubic_ang	259.83
PM7_Electron_Affinity_ev	1.863
PM7_Ionization_Energy_ev	9.043
PM7_Energy_Gap_ev	7.18
PM7_Global_Hardness_ev	3.59
PM7_Global_Softness_ev	0.2785515320334262
PM7_Chemical_Potential_ev	-5.453
PM7_Electronigativity_ev	5.453
PM7_Back_Donation_Energy_ev	-0.8975
PM7_Electrophilicity_ev	4.1413940111420615
OPENEYE_Name	(~{Z})-4-chloro-~{N}-(2-chlorophenyl)dithiazol-5-imine
SMILES	c1ccc(c(c1)N=c2c(nss2)Cl)Cl
Canonical_SMILES	Clc1ccccc1/N=c/1ssnc1Cl
InChI	1/C8H4Cl2N2S2/c9-5-3-1-2-4-6(5)11-8-7(10)12-14-13-8/h1-4H
InChI_3D	1S/C8H4Cl2N2S2/c9-5-3-1-2-4-6(5)11-8-7(10)12-14-13-8/h1-4H/b11-8-
AuxInfo	1/0/N:2,1,4,3,6,5,7,8,13,14,10,9,11,12/rA:18nCCCCCCCCNNSSClClHHHH/rB:d1;s1;s2;d3;d4s5;;s7;d7;s5w8;s8;s9s11;s6;s7;s1;s2;s3;s4;/rC:3.9849,.316,0;4.5764,-.4903,0;2.9902,.2126,0;4.1692,-1.4093,0;2.583,-.7064,0;3.1704,-1.522,0;;1.0015,0,0;-.3065,.9518,0;1.5883,-.8097,0;1.3133,.9518,0;.5008,1.5426,0;2.7652,-2.4363,0;-.5888,-.8082,0;4.1874,.7731,0;5.0735,-.4365,0;2.6962,.617,0;4.465,-1.8124,0;
Duplicates	CHEMBL5199984
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199984.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199984.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199984.sdf