CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185082 (2526837)

Formula C₈H₆ClN₃OS₂

MW 259.73

InChIKey DOVHKTPUXXMHRF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.91

logP 2.494

PSA 103.85

MR 60.953

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.38817

PM7_Total_Energy_ev -2535.43562

PM7_Electronic_Energy_ev -14270.7418

PM7_Dipole_Debye 6.53558

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.851

PM7_LUMO_Energy_ev -1.679

PM7_COSMO_Area_square_ang 244.89

PM7_COSMO_Volue_cubic_ang 265.31

PM7_Electron_Affinity_ev 1.679

PM7_Ionization_Energy_ev 8.851

PM7_Energy_Gap_ev 7.172

PM7_Global_Hardness_ev 3.586

PM7_Global_Softness_ev 0.2788622420524261

PM7_Chemical_Potential_ev -5.265

PM7_Electronigativity_ev 5.265

PM7_Back_Donation_Energy_ev -0.8965

PM7_Electrophilicity_ev 3.865062046848857

OPENEYE_Name (~{Z})-4-chloro-~{N}-(3-methoxy-2-pyridyl)dithiazol-5-imine

SMILES c1cc(c(nc1)N=c2c(nss2)Cl)OC

Canonical_SMILES COc1cccnc1/N=c/1ssnc1Cl

InChI 1/C8H6ClN3OS2/c1-13-5-3-2-4-10-7(5)11-8-6(9)12-15-14-8/h2-4H,1H3

InChI_3D 1S/C8H6ClN3OS2/c1-13-5-3-2-4-10-7(5)11-8-6(9)12-15-14-8/h2-4H,1H3/b11-8-

AuxInfo 1/0/N:8,1,2,3,4,6,5,7,15,9,11,10,12,13,14/rA:21nCCCCCCCCNNNOSSClHHHHHH/rB:d1;s1;s2;d4;;s6;;d3s5;d6;s5w7;s4s8;s7;s10s13;s6;s1;s2;s3;s8;s8;s8;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;.9287,3.5902,0;1.7379,3.0001,0;1.7313,-1.0038,0;0,2.0104,0;1.2419,4.5399,0;1.735,2.0001,0;1.7328,-.0038,0;2.5507,3.5855,0;2.2423,4.5416,0;-.0233,3.2841,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;

Duplicates CHEMBL5185082

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185082.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185082.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185082.sdf

Formula	C₈H₆ClN₃OS₂
MW	259.73
InChIKey	DOVHKTPUXXMHRF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.91
logP	2.494
PSA	103.85
MR	60.953
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.38817
PM7_Total_Energy_ev	-2535.43562
PM7_Electronic_Energy_ev	-14270.7418
PM7_Dipole_Debye	6.53558
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.851
PM7_LUMO_Energy_ev	-1.679
PM7_COSMO_Area_square_ang	244.89
PM7_COSMO_Volue_cubic_ang	265.31
PM7_Electron_Affinity_ev	1.679
PM7_Ionization_Energy_ev	8.851
PM7_Energy_Gap_ev	7.172
PM7_Global_Hardness_ev	3.586
PM7_Global_Softness_ev	0.2788622420524261
PM7_Chemical_Potential_ev	-5.265
PM7_Electronigativity_ev	5.265
PM7_Back_Donation_Energy_ev	-0.8965
PM7_Electrophilicity_ev	3.865062046848857
OPENEYE_Name	(~{Z})-4-chloro-~{N}-(3-methoxy-2-pyridyl)dithiazol-5-imine
SMILES	c1cc(c(nc1)N=c2c(nss2)Cl)OC
Canonical_SMILES	COc1cccnc1/N=c/1ssnc1Cl
InChI	1/C8H6ClN3OS2/c1-13-5-3-2-4-10-7(5)11-8-6(9)12-15-14-8/h2-4H,1H3
InChI_3D	1S/C8H6ClN3OS2/c1-13-5-3-2-4-10-7(5)11-8-6(9)12-15-14-8/h2-4H,1H3/b11-8-
AuxInfo	1/0/N:8,1,2,3,4,6,5,7,15,9,11,10,12,13,14/rA:21nCCCCCCCCNNNOSSClHHHHHH/rB:d1;s1;s2;d4;;s6;;d3s5;d6;s5w7;s4s8;s7;s10s13;s6;s1;s2;s3;s8;s8;s8;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;.9287,3.5902,0;1.7379,3.0001,0;1.7313,-1.0038,0;0,2.0104,0;1.2419,4.5399,0;1.735,2.0001,0;1.7328,-.0038,0;2.5507,3.5855,0;2.2423,4.5416,0;-.0233,3.2841,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;
Duplicates	CHEMBL5185082
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185082.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185082.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185082.sdf