CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101847_p7 (1988)

Formula C₆H₆N₃O₂S

MW 184.19

InChIKey QSZUXEXDOYFOBI-ODYXWQEUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 18

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.01

logP 0.2976

PSA 81.05

MR 50.5564

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 149.44413

PM7_Total_Energy_ev -2135.77839

PM7_Electronic_Energy_ev -10971.93525

PM7_Dipole_Debye 13.35785

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -14.364

PM7_LUMO_Energy_ev -6.12

PM7_COSMO_Area_square_ang 178.35

PM7_COSMO_Volue_cubic_ang 182.04

PM7_Electron_Affinity_ev 6.12

PM7_Ionization_Energy_ev 14.364

PM7_Energy_Gap_ev 8.244

PM7_Global_Hardness_ev 4.122

PM7_Global_Softness_ev 0.242600679281902

PM7_Chemical_Potential_ev -10.242

PM7_Electronigativity_ev 10.242

PM7_Back_Donation_Energy_ev -1.0305

PM7_Electrophilicity_ev 12.724231441048035

OPENEYE_Name 4~{H}-pyrido[4,3-e][1,2,4]thiadiazin-7-ium 1,1-dioxide

SMILES c1c[nH+]cc2c1NC=NS2(=O)=O

Canonical_SMILES O=S1(=O)N=CNc2c1c[nH+]cc2

InChI 1/C6H5N3O2S/c10-12(11)6-3-7-2-1-5(6)8-4-9-12/h1-4H,(H,8,9)/p+1/fC6H6N3O2S/h7-8H/q+1

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

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:18nCCCCCCN+NNOOSHHHHHH/rB:d1;;s1;s3d4;;s2d3;d6;s4s6;;;s5s8d10d11;s1;s2;s3;s6;s9;s7;/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;-.4338,1.2544,0;

Duplicates CHEMBL101847_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101847_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101847_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101847_p7.sdf

Formula	C₆H₆N₃O₂S
MW	184.19
InChIKey	QSZUXEXDOYFOBI-ODYXWQEUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	18
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.01
logP	0.2976
PSA	81.05
MR	50.5564
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	149.44413
PM7_Total_Energy_ev	-2135.77839
PM7_Electronic_Energy_ev	-10971.93525
PM7_Dipole_Debye	13.35785
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-14.364
PM7_LUMO_Energy_ev	-6.12
PM7_COSMO_Area_square_ang	178.35
PM7_COSMO_Volue_cubic_ang	182.04
PM7_Electron_Affinity_ev	6.12
PM7_Ionization_Energy_ev	14.364
PM7_Energy_Gap_ev	8.244
PM7_Global_Hardness_ev	4.122
PM7_Global_Softness_ev	0.242600679281902
PM7_Chemical_Potential_ev	-10.242
PM7_Electronigativity_ev	10.242
PM7_Back_Donation_Energy_ev	-1.0305
PM7_Electrophilicity_ev	12.724231441048035
OPENEYE_Name	4~{H}-pyrido[4,3-e][1,2,4]thiadiazin-7-ium 1,1-dioxide
SMILES	c1c[nH+]cc2c1NC=NS2(=O)=O
Canonical_SMILES	O=S1(=O)N=CNc2c1c[nH+]cc2
InChI	1/C6H5N3O2S/c10-12(11)6-3-7-2-1-5(6)8-4-9-12/h1-4H,(H,8,9)/p+1/fC6H6N3O2S/h7-8H/q+1
InChI_3D	1S/C6H5N3O2S/c10-12(11)6-3-7-2-1-5(6)8-4-9-12/h1-4H,(H,8,9)/p+1
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:18nCCCCCCN+NNOOSHHHHHH/rB:d1;;s1;s3d4;;s2d3;d6;s4s6;;;s5s8d10d11;s1;s2;s3;s6;s9;s7;/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;-.4338,1.2544,0;
Duplicates	CHEMBL101847_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101847_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101847_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101847_p7.sdf