CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192986_s0_p0_t0 (2535438)

Formula C₁₃H₉Cl₂N₃O₂S₂

MW 374.26

InChIKey MHGRHPOOMZDTQG-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 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.61

logP 4.2082

PSA 119.82

MR 94.3297

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.57954

PM7_Total_Energy_ev -3752.43138

PM7_Electronic_Energy_ev -24368.50176

PM7_Dipole_Debye 1.74118

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.991

PM7_LUMO_Energy_ev -1.442

PM7_COSMO_Area_square_ang 339.84

PM7_COSMO_Volue_cubic_ang 375.73

PM7_Electron_Affinity_ev 1.442

PM7_Ionization_Energy_ev 8.991

PM7_Energy_Gap_ev 7.549

PM7_Global_Hardness_ev 3.7745

PM7_Global_Softness_ev 0.26493575307987816

PM7_Chemical_Potential_ev -5.2165

PM7_Electronigativity_ev 5.2165

PM7_Back_Donation_Energy_ev -0.943625

PM7_Electrophilicity_ev 3.604698933633594

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

SMILES c1cc(cc(c1COc2cnc(s2)N3C(=O)CSC3=N)Cl)Cl

Canonical_SMILES Clc1ccc(c(c1)Cl)COc1cnc(s1)N1C(=N)SCC1=O

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/h1-4,16H,5-6H2

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/h1-4,16H,5-6H2/b16-12-

AuxInfo 1/0/N:1,2,3,4,13,12,5,6,7,10,8,11,9,21,22,15,14,16,17,18,20,19/rA:31nCCCCCCCCCCCCCNNNOOSSClClHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;;;;s10;s5;s4d9;w11;s9s10s11;d10;s8s13;s8s9;s11s12;s6;s7;s1;s2;s3;s4;s12;s12;s13;s13;s15;/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;2.5742,2.212,0;3.0734,.6689,0;3.5742,2.2091,0;-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;3.5224,2.7065,0;4.0632,2.3137,0;-2.3353,.9626,0;-1.6659,.2197,0;3.5046,-.5817,0;

Duplicates CHEMBL5192986_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192986_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192986_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192986_s0_p0_t0.sdf

Formula	C₁₃H₉Cl₂N₃O₂S₂
MW	374.26
InChIKey	MHGRHPOOMZDTQG-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	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.61
logP	4.2082
PSA	119.82
MR	94.3297
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.57954
PM7_Total_Energy_ev	-3752.43138
PM7_Electronic_Energy_ev	-24368.50176
PM7_Dipole_Debye	1.74118
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.991
PM7_LUMO_Energy_ev	-1.442
PM7_COSMO_Area_square_ang	339.84
PM7_COSMO_Volue_cubic_ang	375.73
PM7_Electron_Affinity_ev	1.442
PM7_Ionization_Energy_ev	8.991
PM7_Energy_Gap_ev	7.549
PM7_Global_Hardness_ev	3.7745
PM7_Global_Softness_ev	0.26493575307987816
PM7_Chemical_Potential_ev	-5.2165
PM7_Electronigativity_ev	5.2165
PM7_Back_Donation_Energy_ev	-0.943625
PM7_Electrophilicity_ev	3.604698933633594
OPENEYE_Name	3-[5-[(2,4-dichlorophenyl)methoxy]thiazol-2-yl]-2-imino-thiazolidin-4-one
SMILES	c1cc(cc(c1COc2cnc(s2)N3C(=O)CSC3=N)Cl)Cl
Canonical_SMILES	Clc1ccc(c(c1)Cl)COc1cnc(s1)N1C(=N)SCC1=O
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/h1-4,16H,5-6H2
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/h1-4,16H,5-6H2/b16-12-
AuxInfo	1/0/N:1,2,3,4,13,12,5,6,7,10,8,11,9,21,22,15,14,16,17,18,20,19/rA:31nCCCCCCCCCCCCCNNNOOSSClClHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;;;;s10;s5;s4d9;w11;s9s10s11;d10;s8s13;s8s9;s11s12;s6;s7;s1;s2;s3;s4;s12;s12;s13;s13;s15;/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;2.5742,2.212,0;3.0734,.6689,0;3.5742,2.2091,0;-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;3.5224,2.7065,0;4.0632,2.3137,0;-2.3353,.9626,0;-1.6659,.2197,0;3.5046,-.5817,0;
Duplicates	CHEMBL5192986_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192986_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192986_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192986_s0_p0_t0.sdf