CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101238_p7 (1315)

Formula C₆H₈N₃O₂S

MW 186.21

InChIKey QATQZYCNXQKBBB-WEGNITIHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.09

logP 0.7096

PSA 80.72

MR 50.2621

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.24287

PM7_Total_Energy_ev -2163.56271

PM7_Electronic_Energy_ev -11557.33918

PM7_Dipole_Debye 11.03749

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.063

PM7_LUMO_Energy_ev -5.592

PM7_COSMO_Area_square_ang 182.37

PM7_COSMO_Volue_cubic_ang 188.23

PM7_Electron_Affinity_ev 5.592

PM7_Ionization_Energy_ev 14.063

PM7_Energy_Gap_ev 8.471

PM7_Global_Hardness_ev 4.2355

PM7_Global_Softness_ev 0.23609963404556722

PM7_Chemical_Potential_ev -9.8275

PM7_Electronigativity_ev 9.8275

PM7_Back_Donation_Energy_ev -1.058875

PM7_Electrophilicity_ev 11.401222553417542

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

SMILES c1c[nH+]cc2c1NCNS2(=O)=O

Canonical_SMILES O=S1(=O)NCNc2c1c[nH+]cc2

InChI 1/C6H7N3O2S/c10-12(11)6-3-7-2-1-5(6)8-4-9-12/h1-3,8-9H,4H2/p+1/fC6H8N3O2S/h7H/q+1

InChI_3D 1S/C6H7N3O2S/c10-12(11)6-3-7-2-1-5(6)8-4-9-12/h1-3,8-9H,4H2/p+1

AuxInfo 1/1/N:1,2,3,6,4,5,7,8,9,10,11,12/E:(10,11)/F:m/E:m/CRV:12.6/rA:20nCCCCCCN+NNOOSHHHHHHHH/rB:d1;;s1;s3d4;;s2d3;s4s6;s6;;;s5s9d10d11;s1;s2;s3;s6;s6;s8;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;2.6026,-.5032,0;3.4774,1.0034,0;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;3.9687,.0821,0;3.6456,-.474,0;2.6012,-1.0032,0;3.911,1.2524,0;-.4338,1.2544,0;

Duplicates CHEMBL101238_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101238_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101238_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101238_p7.sdf

Formula	C₆H₈N₃O₂S
MW	186.21
InChIKey	QATQZYCNXQKBBB-WEGNITIHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.09
logP	0.7096
PSA	80.72
MR	50.2621
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.24287
PM7_Total_Energy_ev	-2163.56271
PM7_Electronic_Energy_ev	-11557.33918
PM7_Dipole_Debye	11.03749
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.063
PM7_LUMO_Energy_ev	-5.592
PM7_COSMO_Area_square_ang	182.37
PM7_COSMO_Volue_cubic_ang	188.23
PM7_Electron_Affinity_ev	5.592
PM7_Ionization_Energy_ev	14.063
PM7_Energy_Gap_ev	8.471
PM7_Global_Hardness_ev	4.2355
PM7_Global_Softness_ev	0.23609963404556722
PM7_Chemical_Potential_ev	-9.8275
PM7_Electronigativity_ev	9.8275
PM7_Back_Donation_Energy_ev	-1.058875
PM7_Electrophilicity_ev	11.401222553417542
OPENEYE_Name	3,4-dihydro-2~{H}-pyrido[4,3-e][1,2,4]thiadiazin-7-ium 1,1-dioxide
SMILES	c1c[nH+]cc2c1NCNS2(=O)=O
Canonical_SMILES	O=S1(=O)NCNc2c1c[nH+]cc2
InChI	1/C6H7N3O2S/c10-12(11)6-3-7-2-1-5(6)8-4-9-12/h1-3,8-9H,4H2/p+1/fC6H8N3O2S/h7H/q+1
InChI_3D	1S/C6H7N3O2S/c10-12(11)6-3-7-2-1-5(6)8-4-9-12/h1-3,8-9H,4H2/p+1
AuxInfo	1/1/N:1,2,3,6,4,5,7,8,9,10,11,12/E:(10,11)/F:m/E:m/CRV:12.6/rA:20nCCCCCCN+NNOOSHHHHHHHH/rB:d1;;s1;s3d4;;s2d3;s4s6;s6;;;s5s9d10d11;s1;s2;s3;s6;s6;s8;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;2.6026,-.5032,0;3.4774,1.0034,0;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;3.9687,.0821,0;3.6456,-.474,0;2.6012,-1.0032,0;3.911,1.2524,0;-.4338,1.2544,0;
Duplicates	CHEMBL101238_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101238_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101238_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101238_p7.sdf