CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110928 (11833)

Formula C₁₁H₁₁ClN₂O₂S₂

MW 302.79

InChIKey VHIXZILPCANJJA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 3.2795

PSA 106.97

MR 74.5975

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.46403

PM7_Total_Energy_ev -3081.60173

PM7_Electronic_Energy_ev -18295.17434

PM7_Dipole_Debye 4.62922

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.781

PM7_LUMO_Energy_ev -1.203

PM7_COSMO_Area_square_ang 303.63

PM7_COSMO_Volue_cubic_ang 322.97

PM7_Electron_Affinity_ev 1.203

PM7_Ionization_Energy_ev 8.781

PM7_Energy_Gap_ev 7.578

PM7_Global_Hardness_ev 3.789

PM7_Global_Softness_ev 0.26392187912377935

PM7_Chemical_Potential_ev -4.992

PM7_Electronigativity_ev 4.992

PM7_Back_Donation_Energy_ev -0.94725

PM7_Electrophilicity_ev 3.288475059382423

OPENEYE_Name 3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-~{N}-hydroxy-~{N}-methyl-propanamide

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

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

InChI 1/C11H11ClN2O2S2/c1-14(16)10(15)4-5-17-11-13-8-6-7(12)2-3-9(8)18-11/h2-3,6,16H,4-5H2,1H3

InChI_3D 1S/C11H11ClN2O2S2/c1-14(16)10(15)4-5-17-11-13-8-6-7(12)2-3-9(8)18-11/h2-3,6,16H,4-5H2,1H3

AuxInfo 1/0/N:9,2,1,10,11,3,6,4,5,8,7,18,12,13,14,15,17,16/rA:29nCCCCCCCCCCCNNOOSSClHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s8;s10;s4d7;s8s9;d8;s13;s5s7;s7s11;s6;s1;s2;s3;s9;s9;s9;s10;s10;s11;s11;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;5.786,-2.0956,0;4.286,-2.9617,0;5.2859,-1.2296,0;4.7859,-.3636,0;2.6938,-.3125,0;5.286,-2.9617,0;6.786,-2.0956,0;5.7861,-3.8277,0;2.6938,1.3169,0;4.2858,.5024,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;4.286,-2.4617,0;4.286,-3.4617,0;3.786,-2.9618,0;5.7189,-.9796,0;4.8529,-1.4797,0;5.2188,-.1136,0;4.3529,-.6137,0;5.5361,-4.2607,0;

Duplicates CHEMBL110928

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110928.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110928.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110928.sdf

Formula	C₁₁H₁₁ClN₂O₂S₂
MW	302.79
InChIKey	VHIXZILPCANJJA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	3.2795
PSA	106.97
MR	74.5975
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.46403
PM7_Total_Energy_ev	-3081.60173
PM7_Electronic_Energy_ev	-18295.17434
PM7_Dipole_Debye	4.62922
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.781
PM7_LUMO_Energy_ev	-1.203
PM7_COSMO_Area_square_ang	303.63
PM7_COSMO_Volue_cubic_ang	322.97
PM7_Electron_Affinity_ev	1.203
PM7_Ionization_Energy_ev	8.781
PM7_Energy_Gap_ev	7.578
PM7_Global_Hardness_ev	3.789
PM7_Global_Softness_ev	0.26392187912377935
PM7_Chemical_Potential_ev	-4.992
PM7_Electronigativity_ev	4.992
PM7_Back_Donation_Energy_ev	-0.94725
PM7_Electrophilicity_ev	3.288475059382423
OPENEYE_Name	3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-~{N}-hydroxy-~{N}-methyl-propanamide
SMILES	c1cc(cc2c1sc(n2)SCCC(=O)N(C)O)Cl
Canonical_SMILES	Clc1ccc2c(c1)nc(s2)SCCC(=O)N(O)C
InChI	1/C11H11ClN2O2S2/c1-14(16)10(15)4-5-17-11-13-8-6-7(12)2-3-9(8)18-11/h2-3,6,16H,4-5H2,1H3
InChI_3D	1S/C11H11ClN2O2S2/c1-14(16)10(15)4-5-17-11-13-8-6-7(12)2-3-9(8)18-11/h2-3,6,16H,4-5H2,1H3
AuxInfo	1/0/N:9,2,1,10,11,3,6,4,5,8,7,18,12,13,14,15,17,16/rA:29nCCCCCCCCCCCNNOOSSClHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s8;s10;s4d7;s8s9;d8;s13;s5s7;s7s11;s6;s1;s2;s3;s9;s9;s9;s10;s10;s11;s11;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;5.786,-2.0956,0;4.286,-2.9617,0;5.2859,-1.2296,0;4.7859,-.3636,0;2.6938,-.3125,0;5.286,-2.9617,0;6.786,-2.0956,0;5.7861,-3.8277,0;2.6938,1.3169,0;4.2858,.5024,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;4.286,-2.4617,0;4.286,-3.4617,0;3.786,-2.9618,0;5.7189,-.9796,0;4.8529,-1.4797,0;5.2188,-.1136,0;4.3529,-.6137,0;5.5361,-4.2607,0;
Duplicates	CHEMBL110928
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110928.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110928.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110928.sdf