CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102139 (2304)

Formula C₆H₅N₃O₂S

MW 183.18

InChIKey XTJZVZARRFTFMX-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 18

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.72

logP 0.8785

PSA 79.8

MR 49.6617

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.38034

PM7_Total_Energy_ev -2129.38736

PM7_Electronic_Energy_ev -10705.94977

PM7_Dipole_Debye 6.62468

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.139

PM7_LUMO_Energy_ev -1.208

PM7_COSMO_Area_square_ang 176.86

PM7_COSMO_Volue_cubic_ang 179.63

PM7_Electron_Affinity_ev 1.208

PM7_Ionization_Energy_ev 10.139

PM7_Energy_Gap_ev 8.931

PM7_Global_Hardness_ev 4.4655

PM7_Global_Softness_ev 0.22393908856790953

PM7_Chemical_Potential_ev -5.6735

PM7_Electronigativity_ev 5.6735

PM7_Back_Donation_Energy_ev -1.116375

PM7_Electrophilicity_ev 3.604143125069981

OPENEYE_Name 4~{H}-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide

SMILES c1cc2c(nc1)NC=NS2(=O)=O

Canonical_SMILES O=S1(=O)N=CNc2c1cccn2

InChI 1/C6H5N3O2S/c10-12(11)5-2-1-3-7-6(5)8-4-9-12/h1-4H,(H,7,8,9)/f/h8H

InChI_3D 1S/C6H5N3O2S/c10-12(11)5-2-1-3-7-6(5)8-4-9-12/h1-4H,(H,7,8,9)

AuxInfo 1/1/N:1,2,3,6,4,5,7,9,8,10,11,12/E:(10,11)/F:m/E:m/CRV:12.6/rA:17nCCCCCCNNNOOSHHHHH/rB:d1;s1;s2;d4;;d3s5;d6;s5s6;;;s4s8d10d11;s1;s2;s3;s6;s9;/rC:0,1.0057,0;.868,1.5138,0;;1.7374,1.0057,0;1.736,-.0012,0;3.4761,-.0036,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;1.9614,2.2761,0;3.2488,2.2763,0;2.6052,1.5109,0;-.4338,1.2544,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;2.6012,-1.0032,0;

Duplicates CHEMBL102139

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102139.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102139.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102139.sdf

Formula	C₆H₅N₃O₂S
MW	183.18
InChIKey	XTJZVZARRFTFMX-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	18
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.72
logP	0.8785
PSA	79.8
MR	49.6617
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.38034
PM7_Total_Energy_ev	-2129.38736
PM7_Electronic_Energy_ev	-10705.94977
PM7_Dipole_Debye	6.62468
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.139
PM7_LUMO_Energy_ev	-1.208
PM7_COSMO_Area_square_ang	176.86
PM7_COSMO_Volue_cubic_ang	179.63
PM7_Electron_Affinity_ev	1.208
PM7_Ionization_Energy_ev	10.139
PM7_Energy_Gap_ev	8.931
PM7_Global_Hardness_ev	4.4655
PM7_Global_Softness_ev	0.22393908856790953
PM7_Chemical_Potential_ev	-5.6735
PM7_Electronigativity_ev	5.6735
PM7_Back_Donation_Energy_ev	-1.116375
PM7_Electrophilicity_ev	3.604143125069981
OPENEYE_Name	4~{H}-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide
SMILES	c1cc2c(nc1)NC=NS2(=O)=O
Canonical_SMILES	O=S1(=O)N=CNc2c1cccn2
InChI	1/C6H5N3O2S/c10-12(11)5-2-1-3-7-6(5)8-4-9-12/h1-4H,(H,7,8,9)/f/h8H
InChI_3D	1S/C6H5N3O2S/c10-12(11)5-2-1-3-7-6(5)8-4-9-12/h1-4H,(H,7,8,9)
AuxInfo	1/1/N:1,2,3,6,4,5,7,9,8,10,11,12/E:(10,11)/F:m/E:m/CRV:12.6/rA:17nCCCCCCNNNOOSHHHHH/rB:d1;s1;s2;d4;;d3s5;d6;s5s6;;;s4s8d10d11;s1;s2;s3;s6;s9;/rC:0,1.0057,0;.868,1.5138,0;;1.7374,1.0057,0;1.736,-.0012,0;3.4761,-.0036,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;1.9614,2.2761,0;3.2488,2.2763,0;2.6052,1.5109,0;-.4338,1.2544,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;2.6012,-1.0032,0;
Duplicates	CHEMBL102139
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102139.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102139.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102139.sdf