CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110242 (11062)

Formula C₁₁H₁₀N₂O₂S₂

MW 266.33

InChIKey IPLAZCSDKDHBTJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 5

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 2.56

logP 2.7497

PSA 106.97

MR 69.1135

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.53611

PM7_Total_Energy_ev -2800.32554

PM7_Electronic_Energy_ev -16124.60546

PM7_Dipole_Debye 2.33056

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.708

PM7_LUMO_Energy_ev -1.181

PM7_COSMO_Area_square_ang 280.28

PM7_COSMO_Volue_cubic_ang 292.16

PM7_Electron_Affinity_ev 1.181

PM7_Ionization_Energy_ev 8.708

PM7_Energy_Gap_ev 7.527

PM7_Global_Hardness_ev 3.7635

PM7_Global_Softness_ev 0.26571011026969577

PM7_Chemical_Potential_ev -4.9445

PM7_Electronigativity_ev 4.9445

PM7_Back_Donation_Energy_ev -0.940875

PM7_Electrophilicity_ev 3.2480510495549355

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

SMILES c1ccc2c(c1)nc(s2)SC=CC(=O)N(C)O

Canonical_SMILES O=C(N(O)C)/C=C/Sc1nc2c(s1)cccc2

InChI 1/C11H10N2O2S2/c1-13(15)10(14)6-7-16-11-12-8-4-2-3-5-9(8)17-11/h2-7,15H,1H3

InChI_3D 1S/C11H10N2O2S2/c1-13(15)10(14)6-7-16-11-12-8-4-2-3-5-9(8)17-11/h2-7,15H,1H3/b7-6+

AuxInfo 1/0/N:11,1,2,3,4,8,9,5,6,10,7,12,13,14,15,17,16/rA:27nCCCCCCCCCCCNNOOSSHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;w8;s8;;s5d7;s10s11;d10;s13;s6s7;s7s9;s1;s2;s3;s4;s8;s9;s11;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;5.7857,1.3685,0;4.7857,1.3684,0;6.2857,2.2345,0;7.7856,3.1006,0;2.6938,-.3125,0;7.2857,2.2346,0;5.7856,3.1005,0;7.7857,1.3686,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;6.0358,.9355,0;4.5357,1.8014,0;8.2187,2.8507,0;7.3526,3.3506,0;8.0356,3.5337,0;8.2857,1.3686,0;

Duplicates CHEMBL110242

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110242.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110242.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110242.sdf

Formula	C₁₁H₁₀N₂O₂S₂
MW	266.33
InChIKey	IPLAZCSDKDHBTJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	5
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	2.56
logP	2.7497
PSA	106.97
MR	69.1135
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.53611
PM7_Total_Energy_ev	-2800.32554
PM7_Electronic_Energy_ev	-16124.60546
PM7_Dipole_Debye	2.33056
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.708
PM7_LUMO_Energy_ev	-1.181
PM7_COSMO_Area_square_ang	280.28
PM7_COSMO_Volue_cubic_ang	292.16
PM7_Electron_Affinity_ev	1.181
PM7_Ionization_Energy_ev	8.708
PM7_Energy_Gap_ev	7.527
PM7_Global_Hardness_ev	3.7635
PM7_Global_Softness_ev	0.26571011026969577
PM7_Chemical_Potential_ev	-4.9445
PM7_Electronigativity_ev	4.9445
PM7_Back_Donation_Energy_ev	-0.940875
PM7_Electrophilicity_ev	3.2480510495549355
OPENEYE_Name	(~{E})-3-(1,3-benzothiazol-2-ylsulfanyl)-~{N}-hydroxy-~{N}-methyl-prop-2-enamide
SMILES	c1ccc2c(c1)nc(s2)SC=CC(=O)N(C)O
Canonical_SMILES	O=C(N(O)C)/C=C/Sc1nc2c(s1)cccc2
InChI	1/C11H10N2O2S2/c1-13(15)10(14)6-7-16-11-12-8-4-2-3-5-9(8)17-11/h2-7,15H,1H3
InChI_3D	1S/C11H10N2O2S2/c1-13(15)10(14)6-7-16-11-12-8-4-2-3-5-9(8)17-11/h2-7,15H,1H3/b7-6+
AuxInfo	1/0/N:11,1,2,3,4,8,9,5,6,10,7,12,13,14,15,17,16/rA:27nCCCCCCCCCCCNNOOSSHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;w8;s8;;s5d7;s10s11;d10;s13;s6s7;s7s9;s1;s2;s3;s4;s8;s9;s11;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;5.7857,1.3685,0;4.7857,1.3684,0;6.2857,2.2345,0;7.7856,3.1006,0;2.6938,-.3125,0;7.2857,2.2346,0;5.7856,3.1005,0;7.7857,1.3686,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;6.0358,.9355,0;4.5357,1.8014,0;8.2187,2.8507,0;7.3526,3.3506,0;8.0356,3.5337,0;8.2857,1.3686,0;
Duplicates	CHEMBL110242
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110242.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110242.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110242.sdf