CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101847_p0 (1987)

Formula C₆H₅N₃O₂S

MW 183.18

InChIKey QSZUXEXDOYFOBI-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 0.35

logP 0.8785

PSA 79.8

MR 49.6617

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.1883

PM7_Total_Energy_ev -2129.42237

PM7_Electronic_Energy_ev -10692.45017

PM7_Dipole_Debye 9.22293

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.338

PM7_LUMO_Energy_ev -1.244

PM7_COSMO_Area_square_ang 176.65

PM7_COSMO_Volue_cubic_ang 180.35

PM7_Electron_Affinity_ev 1.244

PM7_Ionization_Energy_ev 10.338

PM7_Energy_Gap_ev 9.094

PM7_Global_Hardness_ev 4.547

PM7_Global_Softness_ev 0.21992522542335605

PM7_Chemical_Potential_ev -5.791

PM7_Electronigativity_ev 5.791

PM7_Back_Donation_Energy_ev -1.13675

PM7_Electrophilicity_ev 3.687671101825379

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

SMILES c1cncc2c1NC=NS2(=O)=O

Canonical_SMILES O=S1(=O)N=CNc2c1cncc2

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

InChI_3D 1S/C6H5N3O2S/c10-12(11)6-3-7-2-1-5(6)8-4-9-12/h1-4H,(H,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;s3d4;;s2d3;d6;s4s6;;;s5s8d10d11;s1;s2;s3;s6;s9;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;1.9614,2.2761,0;3.2488,2.2763,0;2.6052,1.5109,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.9084,-.2548,0;2.6012,-1.0032,0;

Duplicates CHEMBL101847_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101847_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101847_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101847_p0.sdf

Formula	C₆H₅N₃O₂S
MW	183.18
InChIKey	QSZUXEXDOYFOBI-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	0.35
logP	0.8785
PSA	79.8
MR	49.6617
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.1883
PM7_Total_Energy_ev	-2129.42237
PM7_Electronic_Energy_ev	-10692.45017
PM7_Dipole_Debye	9.22293
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.338
PM7_LUMO_Energy_ev	-1.244
PM7_COSMO_Area_square_ang	176.65
PM7_COSMO_Volue_cubic_ang	180.35
PM7_Electron_Affinity_ev	1.244
PM7_Ionization_Energy_ev	10.338
PM7_Energy_Gap_ev	9.094
PM7_Global_Hardness_ev	4.547
PM7_Global_Softness_ev	0.21992522542335605
PM7_Chemical_Potential_ev	-5.791
PM7_Electronigativity_ev	5.791
PM7_Back_Donation_Energy_ev	-1.13675
PM7_Electrophilicity_ev	3.687671101825379
OPENEYE_Name	4~{H}-pyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide
SMILES	c1cncc2c1NC=NS2(=O)=O
Canonical_SMILES	O=S1(=O)N=CNc2c1cncc2
InChI	1/C6H5N3O2S/c10-12(11)6-3-7-2-1-5(6)8-4-9-12/h1-4H,(H,8,9)/f/h8H
InChI_3D	1S/C6H5N3O2S/c10-12(11)6-3-7-2-1-5(6)8-4-9-12/h1-4H,(H,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;s3d4;;s2d3;d6;s4s6;;;s5s8d10d11;s1;s2;s3;s6;s9;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;1.9614,2.2761,0;3.2488,2.2763,0;2.6052,1.5109,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.9084,-.2548,0;2.6012,-1.0032,0;
Duplicates	CHEMBL101847_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101847_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101847_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101847_p0.sdf