CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111322_t0 (12317)

Formula C₁₄H₉N₃O₄S₂

MW 347.36

InChIKey KINLRCKOOSCSGH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.56

logP 5.2342

PSA 165.75

MR 90.311

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.37125

PM7_Total_Energy_ev -3927.62728

PM7_Electronic_Energy_ev -25567.57862

PM7_Dipole_Debye 6.44346

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.073

PM7_LUMO_Energy_ev -2.065

PM7_COSMO_Area_square_ang 329.48

PM7_COSMO_Volue_cubic_ang 363.47

PM7_Electron_Affinity_ev 2.065

PM7_Ionization_Energy_ev 9.073

PM7_Energy_Gap_ev 7.008

PM7_Global_Hardness_ev 3.504

PM7_Global_Softness_ev 0.2853881278538813

PM7_Chemical_Potential_ev -5.569

PM7_Electronigativity_ev 5.569

PM7_Back_Donation_Energy_ev -0.876

PM7_Electrophilicity_ev 4.425479594748858

OPENEYE_Name 2-[(2,4-dinitrophenyl)methylsulfanyl]-1,3-benzothiazole

SMILES c1ccc2c(c1)nc(s2)SCc3ccc(cc3[N+](=O)[O-])[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1cc(ccc1CSc1nc2c(s1)cccc2)[N](=O)O

InChI 1/C14H9N3O4S2/c18-16(19)10-6-5-9(12(7-10)17(20)21)8-22-14-15-11-3-1-2-4-13(11)23-14/h1-7H,8H2

InChI_3D 1S/C14H11N3O4S2/c18-16(19)10-6-5-9(12(7-10)17(20)21)8-22-14-15-11-3-1-2-4-13(11)23-14/h1-7H,8H2,(H,18,19)(H,20,21)

AuxInfo 1/0/N:1,2,4,6,3,5,7,14,8,10,9,11,12,13,15,16,17,18,20,19,21,23,22/E:(18,19)(20,21)/CRV:16.5,17.5/rA:32nCCCCCCCCCCCCCCNN+N+O-O-OOSSHHHHHHHHH/rB:d1;;s1;d3;s2;;s3;d4;s5d7;s7d8;d6s9;;s8;s9d13;s10;s11;s16;s17;d16;d17;s12s13;s13s14;s1;s2;s3;s4;s5;s6;s7;s14;s14;/rC:;0,1.0058,0;6.2909,2.2316,0;.868,-.4978,0;6.7909,3.0976,0;.868,1.5138,0;5.2907,3.9695,0;5.2857,2.2345,0;1.736,-.0012,0;6.2959,3.9666,0;4.7805,3.1034,0;1.736,1.0058,0;3.2858,.5023,0;4.7857,1.3684,0;2.6938,-.3125,0;6.7997,4.8304,0;3.7805,3.1063,0;6.3034,5.6986,0;3.278,2.2417,0;7.7997,4.8261,0;3.283,3.9738,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;6.5403,1.7982,0;.8677,-.9978,0;7.2909,3.0962,0;.868,2.0138,0;5.0433,4.4039,0;5.2188,1.1184,0;4.3527,1.6184,0;

Duplicates CHEMBL111322_t0;CHEMBL111322_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111322_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111322_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111322_t0.sdf

Formula	C₁₄H₉N₃O₄S₂
MW	347.36
InChIKey	KINLRCKOOSCSGH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.56
logP	5.2342
PSA	165.75
MR	90.311
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.37125
PM7_Total_Energy_ev	-3927.62728
PM7_Electronic_Energy_ev	-25567.57862
PM7_Dipole_Debye	6.44346
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.073
PM7_LUMO_Energy_ev	-2.065
PM7_COSMO_Area_square_ang	329.48
PM7_COSMO_Volue_cubic_ang	363.47
PM7_Electron_Affinity_ev	2.065
PM7_Ionization_Energy_ev	9.073
PM7_Energy_Gap_ev	7.008
PM7_Global_Hardness_ev	3.504
PM7_Global_Softness_ev	0.2853881278538813
PM7_Chemical_Potential_ev	-5.569
PM7_Electronigativity_ev	5.569
PM7_Back_Donation_Energy_ev	-0.876
PM7_Electrophilicity_ev	4.425479594748858
OPENEYE_Name	2-[(2,4-dinitrophenyl)methylsulfanyl]-1,3-benzothiazole
SMILES	c1ccc2c(c1)nc(s2)SCc3ccc(cc3[N+](=O)[O-])[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1cc(ccc1CSc1nc2c(s1)cccc2)[N](=O)O
InChI	1/C14H9N3O4S2/c18-16(19)10-6-5-9(12(7-10)17(20)21)8-22-14-15-11-3-1-2-4-13(11)23-14/h1-7H,8H2
InChI_3D	1S/C14H11N3O4S2/c18-16(19)10-6-5-9(12(7-10)17(20)21)8-22-14-15-11-3-1-2-4-13(11)23-14/h1-7H,8H2,(H,18,19)(H,20,21)
AuxInfo	1/0/N:1,2,4,6,3,5,7,14,8,10,9,11,12,13,15,16,17,18,20,19,21,23,22/E:(18,19)(20,21)/CRV:16.5,17.5/rA:32nCCCCCCCCCCCCCCNN+N+O-O-OOSSHHHHHHHHH/rB:d1;;s1;d3;s2;;s3;d4;s5d7;s7d8;d6s9;;s8;s9d13;s10;s11;s16;s17;d16;d17;s12s13;s13s14;s1;s2;s3;s4;s5;s6;s7;s14;s14;/rC:;0,1.0058,0;6.2909,2.2316,0;.868,-.4978,0;6.7909,3.0976,0;.868,1.5138,0;5.2907,3.9695,0;5.2857,2.2345,0;1.736,-.0012,0;6.2959,3.9666,0;4.7805,3.1034,0;1.736,1.0058,0;3.2858,.5023,0;4.7857,1.3684,0;2.6938,-.3125,0;6.7997,4.8304,0;3.7805,3.1063,0;6.3034,5.6986,0;3.278,2.2417,0;7.7997,4.8261,0;3.283,3.9738,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;6.5403,1.7982,0;.8677,-.9978,0;7.2909,3.0962,0;.868,2.0138,0;5.0433,4.4039,0;5.2188,1.1184,0;4.3527,1.6184,0;
Duplicates	CHEMBL111322_t0;CHEMBL111322_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111322_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111322_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111322_t0.sdf