CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110638_t0 (11508)

Formula C₉H₈N₂O₂S

MW 208.23

InChIKey RFQJEKUCEHDILL-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 65.64477

PM7_Total_Energy_ev -2348.74922

PM7_Electronic_Energy_ev -12858.77245

PM7_Dipole_Debye 3.44743

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.082

PM7_LUMO_Energy_ev -0.951

PM7_COSMO_Area_square_ang 220.32

PM7_COSMO_Volue_cubic_ang 234.06

PM7_Electron_Affinity_ev 0.951

PM7_Ionization_Energy_ev 9.082

PM7_Energy_Gap_ev 8.131

PM7_Global_Hardness_ev 4.0655

PM7_Global_Softness_ev 0.24597220514081908

PM7_Chemical_Potential_ev -5.0165

PM7_Electronigativity_ev 5.0165

PM7_Back_Donation_Energy_ev -1.016375

PM7_Electrophilicity_ev 3.094978754150781

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

SMILES c1ccc(cc1)Sc2c(no[n+]2[O-])C

Canonical_SMILES Cc1non(c1Sc1ccccc1)O

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

InChI_3D 1S/C9H9N2O2S/c1-7-9(11(12)13-10-7)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;d7;d8;s11;s10s11;s6s8;s1;s2;s3;s4;s5;s9;s9;s9;/rC:5.3286,-.4212,0;4.7441,.3903,0;4.9234,-1.3354,0;3.7443,.2864,0;3.9236,-1.4393,0;3.3289,-.6289,0;;1.0015,0,0;-.5888,-.8082,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;.5008,1.5426,0;1.5883,-.8097,0;5.8259,-.3695,0;4.9487,.8465,0;5.2174,-1.7399,0;3.4521,.6921,0;3.721,-1.8964,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;

Duplicates CHEMBL110638_t0;CHEMBL110638_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110638_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110638_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110638_t0.sdf

Formula	C₉H₈N₂O₂S
MW	208.23
InChIKey	RFQJEKUCEHDILL-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	65.64477
PM7_Total_Energy_ev	-2348.74922
PM7_Electronic_Energy_ev	-12858.77245
PM7_Dipole_Debye	3.44743
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.082
PM7_LUMO_Energy_ev	-0.951
PM7_COSMO_Area_square_ang	220.32
PM7_COSMO_Volue_cubic_ang	234.06
PM7_Electron_Affinity_ev	0.951
PM7_Ionization_Energy_ev	9.082
PM7_Energy_Gap_ev	8.131
PM7_Global_Hardness_ev	4.0655
PM7_Global_Softness_ev	0.24597220514081908
PM7_Chemical_Potential_ev	-5.0165
PM7_Electronigativity_ev	5.0165
PM7_Back_Donation_Energy_ev	-1.016375
PM7_Electrophilicity_ev	3.094978754150781
OPENEYE_Name	4-methyl-2-oxido-3-phenylsulfanyl-1,2,5-oxadiazol-2-ium
SMILES	c1ccc(cc1)Sc2c(no[n+]2[O-])C
Canonical_SMILES	Cc1non(c1Sc1ccccc1)O
InChI	1/C9H8N2O2S/c1-7-9(11(12)13-10-7)14-8-5-3-2-4-6-8/h2-6H,1H3
InChI_3D	1S/C9H9N2O2S/c1-7-9(11(12)13-10-7)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;d7;d8;s11;s10s11;s6s8;s1;s2;s3;s4;s5;s9;s9;s9;/rC:5.3286,-.4212,0;4.7441,.3903,0;4.9234,-1.3354,0;3.7443,.2864,0;3.9236,-1.4393,0;3.3289,-.6289,0;;1.0015,0,0;-.5888,-.8082,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;.5008,1.5426,0;1.5883,-.8097,0;5.8259,-.3695,0;4.9487,.8465,0;5.2174,-1.7399,0;3.4521,.6921,0;3.721,-1.8964,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;
Duplicates	CHEMBL110638_t0;CHEMBL110638_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110638_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110638_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110638_t0.sdf