CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109664_t0 (10399)

Formula C₉H₈N₂O₂S

MW 208.23

InChIKey LCPRDTCEOLZHBA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.86

logP 2.4541

PSA 76.49

MR 51.9737

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.70745

PM7_Total_Energy_ev -2348.63699

PM7_Electronic_Energy_ev -12608.79906

PM7_Dipole_Debye 3.3262

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.159

PM7_LUMO_Energy_ev -0.969

PM7_COSMO_Area_square_ang 222.75

PM7_COSMO_Volue_cubic_ang 231.44

PM7_Electron_Affinity_ev 0.969

PM7_Ionization_Energy_ev 9.159

PM7_Energy_Gap_ev 8.19

PM7_Global_Hardness_ev 4.095

PM7_Global_Softness_ev 0.2442002442002442

PM7_Chemical_Potential_ev -5.064

PM7_Electronigativity_ev 5.064

PM7_Back_Donation_Energy_ev -1.02375

PM7_Electrophilicity_ev 3.131147252747253

OPENEYE_Name 3-methyl-2-oxido-4-phenylsulfanyl-1,2,5-oxadiazol-2-ium

SMILES c1ccc(cc1)Sc2c([n+](on2)[O-])C

Canonical_SMILES On1onc(c1C)Sc1ccccc1

InChI 1/C9H8N2O2S/c1-7-9(10-13-11(7)12)14-8-5-3-2-4-6-8/h2-6H,1H3

InChI_3D 1S/C9H9N2O2S/c1-7-9(10-13-11(7)12)14-8-5-3-2-4-6-8/h2-6,12H,1H3

AuxInfo 1/0/N:9,1,2,3,4,5,7,6,8,10,11,12,13,14/E:(3,4)(5,6)/CRV:11.5/rA:22nCCCCCCCCCNN+O-OSHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;d8;d7;s11;s10s11;s6s8;s1;s2;s3;s4;s5;s9;s9;s9;/rC:-4.5838,-.4896,0;-3.9973,.3203,0;-4.1809,-1.4049,0;-2.9978,.2139,0;-3.1814,-1.5113,0;-2.5847,-.7024,0;;-1.0015,0,0;1.0269,-1.417,0;-1.308,.9518,0;.3118,.9518,0;1.2633,1.2595,0;-.5007,1.5426,0;-1.5903,-.8082,0;-5.081,-.4367,0;-4.2008,.7771,0;-4.476,-1.8086,0;-2.7045,.6189,0;-2.98,-1.9689,0;1.4318,-1.1236,0;.6221,-1.7104,0;1.3203,-1.8219,0;

Duplicates CHEMBL109664_t0;CHEMBL109664_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109664_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109664_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109664_t0.sdf

Formula	C₉H₈N₂O₂S
MW	208.23
InChIKey	LCPRDTCEOLZHBA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.86
logP	2.4541
PSA	76.49
MR	51.9737
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.70745
PM7_Total_Energy_ev	-2348.63699
PM7_Electronic_Energy_ev	-12608.79906
PM7_Dipole_Debye	3.3262
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.159
PM7_LUMO_Energy_ev	-0.969
PM7_COSMO_Area_square_ang	222.75
PM7_COSMO_Volue_cubic_ang	231.44
PM7_Electron_Affinity_ev	0.969
PM7_Ionization_Energy_ev	9.159
PM7_Energy_Gap_ev	8.19
PM7_Global_Hardness_ev	4.095
PM7_Global_Softness_ev	0.2442002442002442
PM7_Chemical_Potential_ev	-5.064
PM7_Electronigativity_ev	5.064
PM7_Back_Donation_Energy_ev	-1.02375
PM7_Electrophilicity_ev	3.131147252747253
OPENEYE_Name	3-methyl-2-oxido-4-phenylsulfanyl-1,2,5-oxadiazol-2-ium
SMILES	c1ccc(cc1)Sc2c([n+](on2)[O-])C
Canonical_SMILES	On1onc(c1C)Sc1ccccc1
InChI	1/C9H8N2O2S/c1-7-9(10-13-11(7)12)14-8-5-3-2-4-6-8/h2-6H,1H3
InChI_3D	1S/C9H9N2O2S/c1-7-9(10-13-11(7)12)14-8-5-3-2-4-6-8/h2-6,12H,1H3
AuxInfo	1/0/N:9,1,2,3,4,5,7,6,8,10,11,12,13,14/E:(3,4)(5,6)/CRV:11.5/rA:22nCCCCCCCCCNN+O-OSHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;d8;d7;s11;s10s11;s6s8;s1;s2;s3;s4;s5;s9;s9;s9;/rC:-4.5838,-.4896,0;-3.9973,.3203,0;-4.1809,-1.4049,0;-2.9978,.2139,0;-3.1814,-1.5113,0;-2.5847,-.7024,0;;-1.0015,0,0;1.0269,-1.417,0;-1.308,.9518,0;.3118,.9518,0;1.2633,1.2595,0;-.5007,1.5426,0;-1.5903,-.8082,0;-5.081,-.4367,0;-4.2008,.7771,0;-4.476,-1.8086,0;-2.7045,.6189,0;-2.98,-1.9689,0;1.4318,-1.1236,0;.6221,-1.7104,0;1.3203,-1.8219,0;
Duplicates	CHEMBL109664_t0;CHEMBL109664_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109664_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109664_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109664_t0.sdf