CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108624 (9241)

Formula C₁₀H₁₀N₂O₂S₂

MW 254.32

InChIKey NUJRZUSFQGICID-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 5

Unbranched_Chain 2

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 2.24

logP 2.236

PSA 106.97

MR 64.7805

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.10254

PM7_Total_Energy_ev -2678.12107

PM7_Electronic_Energy_ev -15374.66074

PM7_Dipole_Debye 3.69216

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.807

PM7_LUMO_Energy_ev -1.108

PM7_COSMO_Area_square_ang 263.27

PM7_COSMO_Volue_cubic_ang 275.62

PM7_Electron_Affinity_ev 1.108

PM7_Ionization_Energy_ev 8.807

PM7_Energy_Gap_ev 7.699

PM7_Global_Hardness_ev 3.8495

PM7_Global_Softness_ev 0.25977399662293804

PM7_Chemical_Potential_ev -4.9575

PM7_Electronigativity_ev 4.9575

PM7_Back_Donation_Energy_ev -0.962375

PM7_Electrophilicity_ev 3.1922075918950514

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

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

Canonical_SMILES O=C(N(O)C)CSc1nc2c(s1)cccc2

InChI 1/C10H10N2O2S2/c1-12(14)9(13)6-15-10-11-7-4-2-3-5-8(7)16-10/h2-5,14H,6H2,1H3

InChI_3D 1S/C10H10N2O2S2/c1-12(14)9(13)6-15-10-11-7-4-2-3-5-8(7)16-10/h2-5,14H,6H2,1H3

AuxInfo 1/0/N:9,1,2,3,4,10,5,6,8,7,11,12,13,14,16,15/rA:26nCCCCCCCCCCNNOOSSHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s5d7;s8s9;d8;s12;s6s7;s7s10;s1;s2;s3;s4;s9;s9;s9;s10;s10;s14;/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;5.2857,2.2345,0;3.7856,3.1004,0;4.7857,1.3684,0;2.6938,-.3125,0;4.7856,3.1005,0;6.2857,2.2345,0;5.2856,3.9665,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7857,2.6004,0;3.7856,3.6004,0;3.2856,3.1004,0;5.2188,1.1184,0;4.3527,1.6184,0;5.0356,4.3995,0;

Duplicates CHEMBL108624

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108624.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108624.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108624.sdf

Formula	C₁₀H₁₀N₂O₂S₂
MW	254.32
InChIKey	NUJRZUSFQGICID-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	5
Unbranched_Chain	2
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	2.24
logP	2.236
PSA	106.97
MR	64.7805
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.10254
PM7_Total_Energy_ev	-2678.12107
PM7_Electronic_Energy_ev	-15374.66074
PM7_Dipole_Debye	3.69216
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.807
PM7_LUMO_Energy_ev	-1.108
PM7_COSMO_Area_square_ang	263.27
PM7_COSMO_Volue_cubic_ang	275.62
PM7_Electron_Affinity_ev	1.108
PM7_Ionization_Energy_ev	8.807
PM7_Energy_Gap_ev	7.699
PM7_Global_Hardness_ev	3.8495
PM7_Global_Softness_ev	0.25977399662293804
PM7_Chemical_Potential_ev	-4.9575
PM7_Electronigativity_ev	4.9575
PM7_Back_Donation_Energy_ev	-0.962375
PM7_Electrophilicity_ev	3.1922075918950514
OPENEYE_Name	2-(1,3-benzothiazol-2-ylsulfanyl)-~{N}-hydroxy-~{N}-methyl-acetamide
SMILES	c1ccc2c(c1)nc(s2)SCC(=O)N(C)O
Canonical_SMILES	O=C(N(O)C)CSc1nc2c(s1)cccc2
InChI	1/C10H10N2O2S2/c1-12(14)9(13)6-15-10-11-7-4-2-3-5-8(7)16-10/h2-5,14H,6H2,1H3
InChI_3D	1S/C10H10N2O2S2/c1-12(14)9(13)6-15-10-11-7-4-2-3-5-8(7)16-10/h2-5,14H,6H2,1H3
AuxInfo	1/0/N:9,1,2,3,4,10,5,6,8,7,11,12,13,14,16,15/rA:26nCCCCCCCCCCNNOOSSHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s5d7;s8s9;d8;s12;s6s7;s7s10;s1;s2;s3;s4;s9;s9;s9;s10;s10;s14;/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;5.2857,2.2345,0;3.7856,3.1004,0;4.7857,1.3684,0;2.6938,-.3125,0;4.7856,3.1005,0;6.2857,2.2345,0;5.2856,3.9665,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7857,2.6004,0;3.7856,3.6004,0;3.2856,3.1004,0;5.2188,1.1184,0;4.3527,1.6184,0;5.0356,4.3995,0;
Duplicates	CHEMBL108624
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108624.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108624.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108624.sdf