CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192986_s0_p0_t1 (2535439)

Formula C₁₃H₉Cl₂N₃O₂S₂

MW 374.26

InChIKey ROZSLMCTBBRORY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.47

logP 4.1659

PSA 127.61

MR 88.8657

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.93713

PM7_Total_Energy_ev -3752.06273

PM7_Electronic_Energy_ev -24296.17768

PM7_Dipole_Debye 2.30848

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.495

PM7_LUMO_Energy_ev -1.045

PM7_COSMO_Area_square_ang 342.01

PM7_COSMO_Volue_cubic_ang 375.4

PM7_Electron_Affinity_ev 1.045

PM7_Ionization_Energy_ev 8.495

PM7_Energy_Gap_ev 7.45

PM7_Global_Hardness_ev 3.725

PM7_Global_Softness_ev 0.2684563758389262

PM7_Chemical_Potential_ev -4.77

PM7_Electronigativity_ev 4.77

PM7_Back_Donation_Energy_ev -0.93125

PM7_Electrophilicity_ev 3.0540805369127515

OPENEYE_Name 3-[5-[(2,4-dichlorophenyl)methoxy]thiazol-2-yl]-2-imino-thiazol-4-ol

SMILES c1cc(cc(c1COc2cnc(s2)n3c(csc3=N)O)Cl)Cl

Canonical_SMILES Clc1ccc(c(c1)Cl)COc1cnc(s1)n1c(O)csc1=N

InChI 1/C13H9Cl2N3O2S2/c14-8-2-1-7(9(15)3-8)5-20-11-4-17-13(22-11)18-10(19)6-21-12(18)16/h1-4,6,16,19H,5H2

InChI_3D 1S/C13H9Cl2N3O2S2/c14-8-2-1-7(9(15)3-8)5-20-11-4-17-13(22-11)18-10(19)6-21-12(18)16/h1-4,6,16,19H,5H2/b16-12-

AuxInfo 1/0/N:1,2,3,4,13,10,5,6,7,11,8,12,9,21,22,15,14,16,17,18,20,19/rA:31nCCCCCCCCCCCCCNNNOOSSClClHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;;;d10;;s5;s4d9;w12;s9s11s12;s11;s8s13;s8s9;s10s12;s6;s7;s1;s2;s3;s4;s10;s13;s13;s15;s17;/rC:-3.6987,.2348,0;-4.4416,-.4346,0;-3.2838,-1.727,0;;-2.7434,-.0783,0;-4.239,-1.4139,0;-2.5312,-1.0608,0;-.3065,.9519,0;1.3131,.9519,0;3.5742,2.2091,0;2.5742,2.212,0;3.0734,.6689,0;-2.0006,.5911,0;1.0014,0,0;3.0719,-.3311,0;2.2646,1.2597,0;1.9876,3.0219,0;-1.2577,1.2606,0;.5007,1.5426,0;3.8864,1.2589,0;-4.9849,-2.0801,0;-1.5809,-1.3722,0;-3.8021,.724,0;-4.9167,-.2789,0;-3.1826,-2.2166,0;-.2944,-.4041,0;3.868,2.6137,0;-2.3353,.9626,0;-1.6659,.2197,0;3.5046,-.5817,0;1.4903,2.9704,0;

Duplicates CHEMBL5192986_s0_p0_t1;CHEMBL5192986_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192986_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192986_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192986_s0_p0_t1.sdf

Formula	C₁₃H₉Cl₂N₃O₂S₂
MW	374.26
InChIKey	ROZSLMCTBBRORY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.47
logP	4.1659
PSA	127.61
MR	88.8657
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.93713
PM7_Total_Energy_ev	-3752.06273
PM7_Electronic_Energy_ev	-24296.17768
PM7_Dipole_Debye	2.30848
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.495
PM7_LUMO_Energy_ev	-1.045
PM7_COSMO_Area_square_ang	342.01
PM7_COSMO_Volue_cubic_ang	375.4
PM7_Electron_Affinity_ev	1.045
PM7_Ionization_Energy_ev	8.495
PM7_Energy_Gap_ev	7.45
PM7_Global_Hardness_ev	3.725
PM7_Global_Softness_ev	0.2684563758389262
PM7_Chemical_Potential_ev	-4.77
PM7_Electronigativity_ev	4.77
PM7_Back_Donation_Energy_ev	-0.93125
PM7_Electrophilicity_ev	3.0540805369127515
OPENEYE_Name	3-[5-[(2,4-dichlorophenyl)methoxy]thiazol-2-yl]-2-imino-thiazol-4-ol
SMILES	c1cc(cc(c1COc2cnc(s2)n3c(csc3=N)O)Cl)Cl
Canonical_SMILES	Clc1ccc(c(c1)Cl)COc1cnc(s1)n1c(O)csc1=N
InChI	1/C13H9Cl2N3O2S2/c14-8-2-1-7(9(15)3-8)5-20-11-4-17-13(22-11)18-10(19)6-21-12(18)16/h1-4,6,16,19H,5H2
InChI_3D	1S/C13H9Cl2N3O2S2/c14-8-2-1-7(9(15)3-8)5-20-11-4-17-13(22-11)18-10(19)6-21-12(18)16/h1-4,6,16,19H,5H2/b16-12-
AuxInfo	1/0/N:1,2,3,4,13,10,5,6,7,11,8,12,9,21,22,15,14,16,17,18,20,19/rA:31nCCCCCCCCCCCCCNNNOOSSClClHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;;;d10;;s5;s4d9;w12;s9s11s12;s11;s8s13;s8s9;s10s12;s6;s7;s1;s2;s3;s4;s10;s13;s13;s15;s17;/rC:-3.6987,.2348,0;-4.4416,-.4346,0;-3.2838,-1.727,0;;-2.7434,-.0783,0;-4.239,-1.4139,0;-2.5312,-1.0608,0;-.3065,.9519,0;1.3131,.9519,0;3.5742,2.2091,0;2.5742,2.212,0;3.0734,.6689,0;-2.0006,.5911,0;1.0014,0,0;3.0719,-.3311,0;2.2646,1.2597,0;1.9876,3.0219,0;-1.2577,1.2606,0;.5007,1.5426,0;3.8864,1.2589,0;-4.9849,-2.0801,0;-1.5809,-1.3722,0;-3.8021,.724,0;-4.9167,-.2789,0;-3.1826,-2.2166,0;-.2944,-.4041,0;3.868,2.6137,0;-2.3353,.9626,0;-1.6659,.2197,0;3.5046,-.5817,0;1.4903,2.9704,0;
Duplicates	CHEMBL5192986_s0_p0_t1;CHEMBL5192986_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192986_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192986_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192986_s0_p0_t1.sdf