CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110863 (11767)

Formula C₁₃H₁₆ClN₃O₂S₂

MW 345.86

InChIKey DWHPFYCYVAFBHA-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.64

logP 4.2419

PSA 119

MR 87.4022

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.76403

PM7_Total_Energy_ev -3581.33205

PM7_Electronic_Energy_ev -26716.91925

PM7_Dipole_Debye 4.44337

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.847

PM7_LUMO_Energy_ev -1.357

PM7_COSMO_Area_square_ang 308.81

PM7_COSMO_Volue_cubic_ang 391.09

PM7_Electron_Affinity_ev 1.357

PM7_Ionization_Energy_ev 8.847

PM7_Energy_Gap_ev 7.49

PM7_Global_Hardness_ev 3.745

PM7_Global_Softness_ev 0.26702269692923897

PM7_Chemical_Potential_ev -5.102

PM7_Electronigativity_ev 5.102

PM7_Back_Donation_Energy_ev -0.93625

PM7_Electrophilicity_ev 3.4753543391188253

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

SMILES c1cc(cc2c1sc(n2)SCCNC(=O)N(C(C)C)O)Cl

Canonical_SMILES Clc1ccc2c(c1)nc(s2)SCCNC(=O)N(C(C)C)O

InChI 1/C13H16ClN3O2S2/c1-8(2)17(19)12(18)15-5-6-20-13-16-10-7-9(14)3-4-11(10)21-13/h3-4,7-8,19H,5-6H2,1-2H3,(H,15,18)/f/h15H

InChI_3D 1S/C13H16ClN3O2S2/c1-8(2)17(19)12(18)15-5-6-20-13-16-10-7-9(14)3-4-11(10)21-13/h3-4,7-8,19H,5-6H2,1-2H3,(H,15,18)

AuxInfo 1/1/N:9,10,2,1,11,12,3,13,6,4,5,8,7,21,15,14,16,17,18,20,19/E:(1,2)/F:m/E:m/rA:37nCCCCCCCCCCCCCNNNOOSSClHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;;;s11;s9s10;s4d7;s8s11;s8s13;d8;s16;s5s7;s7s12;s6;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s15;s18;/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;5.2856,3.9665,0;7.7855,4.8327,0;6.7855,5.8326,0;5.2857,2.2345,0;4.7857,1.3684,0;6.7855,4.8326,0;2.6938,-.3125,0;5.7856,3.1005,0;5.7855,4.8326,0;4.2856,3.9665,0;5.2855,5.6986,0;2.6938,1.3169,0;4.2858,.5024,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;7.7856,4.3327,0;7.7855,5.3327,0;8.2855,4.8327,0;7.2855,5.8327,0;6.2855,5.8326,0;6.7855,6.3326,0;5.7187,1.9845,0;4.8527,2.4844,0;5.2188,1.1184,0;4.3527,1.6184,0;6.7856,4.3326,0;6.2856,3.1006,0;4.7855,5.6985,0;

Duplicates CHEMBL110863

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110863.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110863.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110863.sdf

Formula	C₁₃H₁₆ClN₃O₂S₂
MW	345.86
InChIKey	DWHPFYCYVAFBHA-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.64
logP	4.2419
PSA	119
MR	87.4022
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.76403
PM7_Total_Energy_ev	-3581.33205
PM7_Electronic_Energy_ev	-26716.91925
PM7_Dipole_Debye	4.44337
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.847
PM7_LUMO_Energy_ev	-1.357
PM7_COSMO_Area_square_ang	308.81
PM7_COSMO_Volue_cubic_ang	391.09
PM7_Electron_Affinity_ev	1.357
PM7_Ionization_Energy_ev	8.847
PM7_Energy_Gap_ev	7.49
PM7_Global_Hardness_ev	3.745
PM7_Global_Softness_ev	0.26702269692923897
PM7_Chemical_Potential_ev	-5.102
PM7_Electronigativity_ev	5.102
PM7_Back_Donation_Energy_ev	-0.93625
PM7_Electrophilicity_ev	3.4753543391188253
OPENEYE_Name	3-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-1-hydroxy-1-isopropyl-urea
SMILES	c1cc(cc2c1sc(n2)SCCNC(=O)N(C(C)C)O)Cl
Canonical_SMILES	Clc1ccc2c(c1)nc(s2)SCCNC(=O)N(C(C)C)O
InChI	1/C13H16ClN3O2S2/c1-8(2)17(19)12(18)15-5-6-20-13-16-10-7-9(14)3-4-11(10)21-13/h3-4,7-8,19H,5-6H2,1-2H3,(H,15,18)/f/h15H
InChI_3D	1S/C13H16ClN3O2S2/c1-8(2)17(19)12(18)15-5-6-20-13-16-10-7-9(14)3-4-11(10)21-13/h3-4,7-8,19H,5-6H2,1-2H3,(H,15,18)
AuxInfo	1/1/N:9,10,2,1,11,12,3,13,6,4,5,8,7,21,15,14,16,17,18,20,19/E:(1,2)/F:m/E:m/rA:37nCCCCCCCCCCCCCNNNOOSSClHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;;;s11;s9s10;s4d7;s8s11;s8s13;d8;s16;s5s7;s7s12;s6;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s15;s18;/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;5.2856,3.9665,0;7.7855,4.8327,0;6.7855,5.8326,0;5.2857,2.2345,0;4.7857,1.3684,0;6.7855,4.8326,0;2.6938,-.3125,0;5.7856,3.1005,0;5.7855,4.8326,0;4.2856,3.9665,0;5.2855,5.6986,0;2.6938,1.3169,0;4.2858,.5024,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;7.7856,4.3327,0;7.7855,5.3327,0;8.2855,4.8327,0;7.2855,5.8327,0;6.2855,5.8326,0;6.7855,6.3326,0;5.7187,1.9845,0;4.8527,2.4844,0;5.2188,1.1184,0;4.3527,1.6184,0;6.7856,4.3326,0;6.2856,3.1006,0;4.7855,5.6985,0;
Duplicates	CHEMBL110863
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110863.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110863.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110863.sdf