CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108538 (9136)

Formula C₁₀H₁₀ClN₃O₂S₂

MW 303.78

InChIKey RYCSZYRYEPADPF-ROUYVKNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.49

logP 3.512

PSA 127.79

MR 72.8869

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.09297

PM7_Total_Energy_ev -3131.40122

PM7_Electronic_Energy_ev -18470.18992

PM7_Dipole_Debye 4.99894

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.918

PM7_LUMO_Energy_ev -1.314

PM7_COSMO_Area_square_ang 296.73

PM7_COSMO_Volue_cubic_ang 316.99

PM7_Electron_Affinity_ev 1.314

PM7_Ionization_Energy_ev 8.918

PM7_Energy_Gap_ev 7.604

PM7_Global_Hardness_ev 3.802

PM7_Global_Softness_ev 0.2630194634402946

PM7_Chemical_Potential_ev -5.116

PM7_Electronigativity_ev 5.116

PM7_Back_Donation_Energy_ev -0.9505

PM7_Electrophilicity_ev 3.4420641767490796

OPENEYE_Name 1-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-3-hydroxy-urea

SMILES c1cc(cc2c1sc(n2)SCCNC(=O)NO)Cl

Canonical_SMILES ONC(=O)NCCSc1nc2c(s1)ccc(c2)Cl

InChI 1/C10H10ClN3O2S2/c11-6-1-2-8-7(5-6)13-10(18-8)17-4-3-12-9(15)14-16/h1-2,5,16H,3-4H2,(H2,12,14,15)/f/h12,14H

InChI_3D 1S/C10H10ClN3O2S2/c11-6-1-2-8-7(5-6)13-10(18-8)17-4-3-12-9(15)14-16/h1-2,5,16H,3-4H2,(H2,12,14,15)

AuxInfo 1/1/N:2,1,9,10,3,6,4,5,8,7,18,12,11,13,14,15,17,16/F:m/rA:28nCCCCCCCCCCNNNOOSSClHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s9;s4d7;s8s9;s8;d8;s13;s5s7;s7s10;s6;s1;s2;s3;s9;s9;s10;s10;s12;s13;s15;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;1.736,1.0058,0;;3.2858,.5023,0;6.7856,3.1006,0;5.2857,2.2345,0;4.7857,1.3684,0;2.6938,-.3125,0;5.7856,3.1005,0;7.2856,3.9666,0;7.2857,2.2346,0;8.2856,3.9667,0;2.6938,1.3169,0;4.2858,.5024,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;4.8527,2.4844,0;5.7187,1.9845,0;5.2188,1.1184,0;4.3527,1.6184,0;5.5356,3.5335,0;7.0356,4.3996,0;8.5356,4.3997,0;

Duplicates CHEMBL108538

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108538.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108538.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108538.sdf

Formula	C₁₀H₁₀ClN₃O₂S₂
MW	303.78
InChIKey	RYCSZYRYEPADPF-ROUYVKNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.49
logP	3.512
PSA	127.79
MR	72.8869
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.09297
PM7_Total_Energy_ev	-3131.40122
PM7_Electronic_Energy_ev	-18470.18992
PM7_Dipole_Debye	4.99894
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.918
PM7_LUMO_Energy_ev	-1.314
PM7_COSMO_Area_square_ang	296.73
PM7_COSMO_Volue_cubic_ang	316.99
PM7_Electron_Affinity_ev	1.314
PM7_Ionization_Energy_ev	8.918
PM7_Energy_Gap_ev	7.604
PM7_Global_Hardness_ev	3.802
PM7_Global_Softness_ev	0.2630194634402946
PM7_Chemical_Potential_ev	-5.116
PM7_Electronigativity_ev	5.116
PM7_Back_Donation_Energy_ev	-0.9505
PM7_Electrophilicity_ev	3.4420641767490796
OPENEYE_Name	1-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-3-hydroxy-urea
SMILES	c1cc(cc2c1sc(n2)SCCNC(=O)NO)Cl
Canonical_SMILES	ONC(=O)NCCSc1nc2c(s1)ccc(c2)Cl
InChI	1/C10H10ClN3O2S2/c11-6-1-2-8-7(5-6)13-10(18-8)17-4-3-12-9(15)14-16/h1-2,5,16H,3-4H2,(H2,12,14,15)/f/h12,14H
InChI_3D	1S/C10H10ClN3O2S2/c11-6-1-2-8-7(5-6)13-10(18-8)17-4-3-12-9(15)14-16/h1-2,5,16H,3-4H2,(H2,12,14,15)
AuxInfo	1/1/N:2,1,9,10,3,6,4,5,8,7,18,12,11,13,14,15,17,16/F:m/rA:28nCCCCCCCCCCNNNOOSSClHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s9;s4d7;s8s9;s8;d8;s13;s5s7;s7s10;s6;s1;s2;s3;s9;s9;s10;s10;s12;s13;s15;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;1.736,1.0058,0;;3.2858,.5023,0;6.7856,3.1006,0;5.2857,2.2345,0;4.7857,1.3684,0;2.6938,-.3125,0;5.7856,3.1005,0;7.2856,3.9666,0;7.2857,2.2346,0;8.2856,3.9667,0;2.6938,1.3169,0;4.2858,.5024,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;4.8527,2.4844,0;5.7187,1.9845,0;5.2188,1.1184,0;4.3527,1.6184,0;5.5356,3.5335,0;7.0356,4.3996,0;8.5356,4.3997,0;
Duplicates	CHEMBL108538
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108538.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108538.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108538.sdf