CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108204 (8768)

Formula C₁₁H₁₂N₂O₂S₂

MW 268.35

InChIKey VZAYNOIQYHZLTF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

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 2.32

logP 2.6261

PSA 106.97

MR 69.5875

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.92641

PM7_Total_Energy_ev -2828.09278

PM7_Electronic_Energy_ev -16718.16705

PM7_Dipole_Debye 2.39572

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.609

PM7_LUMO_Energy_ev -0.942

PM7_COSMO_Area_square_ang 284.2

PM7_COSMO_Volue_cubic_ang 300.2

PM7_Electron_Affinity_ev 0.942

PM7_Ionization_Energy_ev 8.609

PM7_Energy_Gap_ev 7.667

PM7_Global_Hardness_ev 3.8335

PM7_Global_Softness_ev 0.2608582235554976

PM7_Chemical_Potential_ev -4.7755

PM7_Electronigativity_ev 4.7755

PM7_Back_Donation_Energy_ev -0.958375

PM7_Electrophilicity_ev 2.97448809834355

OPENEYE_Name 3-(1,3-benzothiazol-2-ylsulfanyl)-~{N}-hydroxy-~{N}-methyl-propanamide

SMILES c1ccc2c(c1)nc(s2)SCCC(=O)N(C)O

Canonical_SMILES O=C(N(O)C)CCSc1nc2c(s1)cccc2

InChI 1/C11H12N2O2S2/c1-13(15)10(14)6-7-16-11-12-8-4-2-3-5-9(8)17-11/h2-5,15H,6-7H2,1H3

InChI_3D 1S/C11H12N2O2S2/c1-13(15)10(14)6-7-16-11-12-8-4-2-3-5-9(8)17-11/h2-5,15H,6-7H2,1H3

AuxInfo 1/0/N:9,1,2,3,4,10,11,5,6,8,7,12,13,14,15,17,16/rA:29nCCCCCCCCCCCNNOOSSHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s10;s5d7;s8s9;d8;s13;s6s7;s7s11;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s15;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;5.7859,-2.0956,0;4.286,-2.9617,0;5.2859,-1.2296,0;4.7858,-.3636,0;2.6938,-.3125,0;5.286,-2.9617,0;6.7859,-2.0956,0;5.786,-3.8277,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;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 CHEMBL108204

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108204.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108204.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108204.sdf

Formula	C₁₁H₁₂N₂O₂S₂
MW	268.35
InChIKey	VZAYNOIQYHZLTF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
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	2.32
logP	2.6261
PSA	106.97
MR	69.5875
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.92641
PM7_Total_Energy_ev	-2828.09278
PM7_Electronic_Energy_ev	-16718.16705
PM7_Dipole_Debye	2.39572
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.609
PM7_LUMO_Energy_ev	-0.942
PM7_COSMO_Area_square_ang	284.2
PM7_COSMO_Volue_cubic_ang	300.2
PM7_Electron_Affinity_ev	0.942
PM7_Ionization_Energy_ev	8.609
PM7_Energy_Gap_ev	7.667
PM7_Global_Hardness_ev	3.8335
PM7_Global_Softness_ev	0.2608582235554976
PM7_Chemical_Potential_ev	-4.7755
PM7_Electronigativity_ev	4.7755
PM7_Back_Donation_Energy_ev	-0.958375
PM7_Electrophilicity_ev	2.97448809834355
OPENEYE_Name	3-(1,3-benzothiazol-2-ylsulfanyl)-~{N}-hydroxy-~{N}-methyl-propanamide
SMILES	c1ccc2c(c1)nc(s2)SCCC(=O)N(C)O
Canonical_SMILES	O=C(N(O)C)CCSc1nc2c(s1)cccc2
InChI	1/C11H12N2O2S2/c1-13(15)10(14)6-7-16-11-12-8-4-2-3-5-9(8)17-11/h2-5,15H,6-7H2,1H3
InChI_3D	1S/C11H12N2O2S2/c1-13(15)10(14)6-7-16-11-12-8-4-2-3-5-9(8)17-11/h2-5,15H,6-7H2,1H3
AuxInfo	1/0/N:9,1,2,3,4,10,11,5,6,8,7,12,13,14,15,17,16/rA:29nCCCCCCCCCCCNNOOSSHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s10;s5d7;s8s9;d8;s13;s6s7;s7s11;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s15;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;5.7859,-2.0956,0;4.286,-2.9617,0;5.2859,-1.2296,0;4.7858,-.3636,0;2.6938,-.3125,0;5.286,-2.9617,0;6.7859,-2.0956,0;5.786,-3.8277,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;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	CHEMBL108204
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108204.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108204.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108204.sdf